Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10176. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_ optPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- cyclodiene_optPM6 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40668 1.21718 -0.20071 H -3.47656 1.21982 -0.21683 C -1.73621 0.04695 -0.0681 H -2.27304 -0.87439 0.02054 C -0.19639 0.04315 -0.0449 H 0.33298 -0.88081 0.0598 C 0.49048 1.20603 -0.15664 H 1.56031 1.19707 -0.13986 C -0.12384 2.54004 -0.30559 H -0.75109 2.69384 0.54752 H 0.58106 3.34166 -0.37917 C -1.77365 2.5435 -0.33039 H -0.86328 2.37565 -0.86699 H -2.37261 3.25594 -0.85821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4754 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4762 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.65 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.181 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 124.9325 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.8865 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 124.9478 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.1657 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 107.0618 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 114.1921 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 114.8042 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 54.9375 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 131.0037 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 115.202 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 105.5518 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 113.6872 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 32.4868 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 124.6469 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -146.7946 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) -26.7998 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 33.2054 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) 153.2002 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 58.6579 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) 179.9989 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -121.3421 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) -0.0011 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -79.1995 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) -149.875 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -94.0443 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -173.2438 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 116.0808 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -179.9986 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 100.8019 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 30.1264 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -2.406681 1.217180 -0.200715 2 1 0 -3.476557 1.219817 -0.216835 3 6 0 -1.736211 0.046945 -0.068103 4 1 0 -2.273043 -0.874388 0.020537 5 6 0 -0.196390 0.043150 -0.044903 6 1 0 0.332981 -0.880811 0.059801 7 6 0 0.490483 1.206029 -0.156643 8 1 0 1.560313 1.197069 -0.139862 9 6 0 -0.123843 2.540039 -0.305594 10 1 0 -0.751094 2.693843 0.547518 11 1 0 0.581062 3.341659 -0.379175 12 6 0 -1.773653 2.543504 -0.330388 13 1 0 -0.863277 2.375649 -0.866988 14 1 0 -2.372609 3.255936 -0.858207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 2.507591 3.489068 1.540000 2.271265 0.000000 6 H 3.460518 4.359099 2.271265 2.606327 1.070000 7 C 2.897521 3.967520 2.511867 3.463611 1.355200 8 H 3.967512 5.037510 3.492135 4.360193 2.103938 9 C 2.640512 3.604380 2.978532 4.047682 2.511510 10 H 2.341229 3.191415 2.890590 3.914883 2.772153 11 H 3.670404 4.581794 4.040007 5.106930 3.405339 12 C 1.475356 2.159843 2.510578 3.471962 2.970022 13 H 2.041584 2.930508 2.612105 3.652106 2.561467 14 H 2.142424 2.403297 3.365544 4.223940 3.964768 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.421528 1.070000 0.000000 9 C 3.470507 1.476200 2.160421 0.000000 10 H 3.767126 2.061783 2.838209 1.070000 0.000000 11 H 4.252470 2.149103 2.369699 1.070000 1.747303 12 C 4.039317 2.635401 3.600628 1.650000 1.356078 13 H 3.590891 1.924906 2.791335 0.942841 1.454187 14 H 5.027487 3.590488 4.496980 2.423806 2.218405 11 12 13 14 11 H 0.000000 12 C 2.486788 0.000000 13 H 1.804786 1.070000 0.000000 14 H 2.993492 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427987 -0.310084 0.021313 2 1 0 2.454835 -0.610565 0.035265 3 6 0 1.110028 1.007180 0.004462 4 1 0 1.882306 1.747778 0.005060 5 6 0 -0.367865 1.439648 -0.015618 6 1 0 -0.618910 2.479695 -0.028924 7 6 0 -1.351543 0.507476 -0.016494 8 1 0 -2.376587 0.814053 -0.030489 9 6 0 -1.133135 -0.952375 0.000763 10 1 0 -0.569761 -1.175121 0.882747 11 1 0 -2.033492 -1.530514 -0.002835 12 6 0 0.450492 -1.415153 0.022273 13 1 0 -0.379568 -1.064424 -0.554693 14 1 0 0.825396 -2.321052 -0.406322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1558728 4.9047410 2.5459825 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.4155105656 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(RPM6) = 0.350975321840 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0178 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.84D-02 Max=1.05D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.22D-03 Max=2.58D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=6.62D-04 Max=5.94D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.57D-04 Max=1.12D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=2.92D-05 Max=1.47D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=5.40D-06 Max=3.13D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.13D-06 Max=7.53D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 39 RMS=2.07D-07 Max=1.07D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 13 RMS=4.30D-08 Max=2.67D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=5.88D-09 Max=2.86D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.23228 -0.98240 -0.96013 -0.79710 -0.77974 Alpha occ. eigenvalues -- -0.65292 -0.61602 -0.57992 -0.57425 -0.53680 Alpha occ. eigenvalues -- -0.53026 -0.46110 -0.43830 -0.41198 -0.38694 Alpha occ. eigenvalues -- -0.28638 Alpha virt. eigenvalues -- 0.01620 0.05618 0.07062 0.12423 0.14809 Alpha virt. eigenvalues -- 0.16736 0.17667 0.18612 0.20041 0.20791 Alpha virt. eigenvalues -- 0.21603 0.22331 0.22833 0.23019 0.24088 Alpha virt. eigenvalues -- 0.25049 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.968169 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863458 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.310683 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.098584 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857137 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.150844 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850379 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.503735 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.662306 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.774133 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.611870 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.710304 0.000000 14 H 0.000000 0.794302 Mulliken charges: 1 1 C 0.031831 2 H 0.136542 3 C -0.310683 4 H 0.155904 5 C -0.098584 6 H 0.142863 7 C -0.150844 8 H 0.149621 9 C -0.503735 10 H 0.337694 11 H 0.225867 12 C -0.611870 13 H 0.289696 14 H 0.205698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.168373 3 C -0.154779 5 C 0.044279 7 C -0.001223 9 C 0.349522 12 C -0.406172 APT charges: 1 1 C 0.031831 2 H 0.136542 3 C -0.310683 4 H 0.155904 5 C -0.098584 6 H 0.142863 7 C -0.150844 8 H 0.149621 9 C -0.503735 10 H 0.337694 11 H 0.225867 12 C -0.611870 13 H 0.289696 14 H 0.205698 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.168373 3 C -0.154779 5 C 0.044279 7 C -0.001223 9 C 0.349522 12 C -0.406172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0829 Y= -0.3563 Z= -0.5687 Tot= 1.2739 N-N= 1.344155105656D+02 E-N=-2.279549017966D+02 KE=-1.972112657622D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.957 3.263 48.023 0.344 -0.858 9.751 Calling FoFJK, ICntrl= 100147 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 0.011438283 -0.002842099 0.008467382 2 1 -0.011630864 0.002726029 -0.000052761 3 6 0.043424071 0.016219224 -0.000225817 4 1 0.004450874 -0.006969530 0.000893102 5 6 -0.042402660 0.022565491 -0.002762645 6 1 -0.003554670 -0.008393730 0.000893196 7 6 0.013848374 -0.044125824 0.004627763 8 1 0.011401130 0.001364288 -0.000112771 9 6 0.178045756 0.003585586 0.065809464 10 1 -0.001489692 0.034753105 0.132390324 11 1 0.000947804 0.015233248 -0.011184066 12 6 -0.192540334 -0.018062873 0.018416954 13 1 -0.015072976 -0.029901528 -0.222543162 14 1 0.003134903 0.013848613 0.005383040 ------------------------------------------------------------------- Cartesian Forces: Max 0.222543162 RMS 0.059963472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.189922197 RMS 0.044017796 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08649 -0.01587 0.00497 0.00692 0.00781 Eigenvalues --- 0.01223 0.01467 0.01713 0.01932 0.02499 Eigenvalues --- 0.02738 0.03368 0.05997 0.06992 0.08707 Eigenvalues --- 0.09682 0.10574 0.11242 0.11365 0.14560 Eigenvalues --- 0.15135 0.15651 0.18182 0.25162 0.26641 Eigenvalues --- 0.27687 0.28520 0.28783 0.29054 0.29714 Eigenvalues --- 0.31459 0.42335 0.44318 0.63289 0.67519 Eigenvalues --- 0.74652 RFO step: Lambda=-2.19494187D-01 EMin=-8.64937181D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.04763694 RMS(Int)= 0.00494864 Iteration 2 RMS(Cart)= 0.00428689 RMS(Int)= 0.00098420 Iteration 3 RMS(Cart)= 0.00004955 RMS(Int)= 0.00098188 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00098188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01164 0.00000 0.00877 0.00877 2.03078 R2 2.56096 0.00198 0.00000 -0.00352 -0.00358 2.55737 R3 2.78802 -0.01356 0.00000 -0.00493 -0.00447 2.78354 R4 2.02201 0.00384 0.00000 0.00381 0.00381 2.02582 R5 2.91018 -0.03035 0.00000 -0.03247 -0.03302 2.87716 R6 2.02201 0.00558 0.00000 0.00438 0.00438 2.02638 R7 2.56096 -0.00563 0.00000 -0.00608 -0.00656 2.55439 R8 2.02201 0.01139 0.00000 0.00634 0.00634 2.02835 R9 2.78961 0.02882 0.00000 0.01148 0.01150 2.80111 R10 2.02201 0.11142 0.00000 0.06779 0.06779 2.08980 R11 2.02201 0.01281 0.00000 0.00730 0.00730 2.02931 R12 3.11805 0.18992 0.00000 -0.05053 -0.04998 3.06807 R13 2.02201 0.10347 0.00000 0.23691 0.23691 2.25891 R14 2.02201 0.00481 0.00000 -0.00195 -0.00195 2.02006 A1 2.09241 0.00535 0.00000 -0.00147 -0.00196 2.09045 A2 2.01029 -0.00005 0.00000 -0.00705 -0.00755 2.00274 A3 2.18048 -0.00530 0.00000 0.00851 0.00951 2.18999 A4 2.09836 -0.00775 0.00000 0.00473 0.00473 2.10309 A5 2.09241 0.03041 0.00000 0.00119 0.00111 2.09352 A6 2.09241 -0.02266 0.00000 -0.00592 -0.00593 2.08649 A7 2.09241 -0.02109 0.00000 -0.00285 -0.00261 2.08980 A8 2.09836 0.02749 0.00000 -0.00378 -0.00433 2.09403 A9 2.09241 -0.00640 0.00000 0.00663 0.00686 2.09928 A10 2.09241 0.00799 0.00000 0.00713 0.00708 2.09950 A11 2.18075 -0.01297 0.00000 -0.00778 -0.00770 2.17306 A12 2.01002 0.00499 0.00000 0.00065 0.00061 2.01063 A13 1.86858 -0.01672 0.00000 0.00484 0.00543 1.87402 A14 1.99303 0.01444 0.00000 -0.00629 -0.00683 1.98620 A15 2.00371 -0.02168 0.00000 0.01348 0.01433 2.01804 A16 1.91063 -0.02662 0.00000 -0.01445 -0.01455 1.89609 A17 0.95884 0.06358 0.00000 -0.00233 -0.00251 0.95633 A18 2.28645 0.00724 0.00000 -0.00719 -0.00769 2.27876 A19 2.01065 -0.01794 0.00000 -0.01162 -0.01399 1.99666 A20 1.84223 -0.05949 0.00000 -0.01277 -0.00717 1.83506 A21 1.98422 0.00414 0.00000 0.01225 0.01167 1.99588 A22 0.56700 0.15294 0.00000 0.13145 0.13083 0.69784 A23 2.17550 0.03398 0.00000 0.02202 0.02377 2.19927 A24 1.91063 -0.05197 0.00000 -0.07581 -0.07914 1.83149 D1 0.00000 0.01558 0.00000 0.01341 0.01353 0.01353 D2 3.14159 0.02727 0.00000 0.02738 0.02776 -3.11383 D3 3.14159 0.01159 0.00000 0.01226 0.01222 -3.12937 D4 0.00000 0.02328 0.00000 0.02623 0.02645 0.02645 D5 3.14159 -0.05154 0.00000 -0.05173 -0.05163 3.08997 D6 -2.56205 0.09849 0.00000 0.09308 0.09323 -2.46882 D7 -0.46774 -0.00295 0.00000 -0.00195 -0.00167 -0.46942 D8 0.00000 -0.04772 0.00000 -0.05063 -0.05037 -0.05037 D9 0.57954 0.10231 0.00000 0.09418 0.09448 0.67403 D10 2.67385 0.00088 0.00000 -0.00085 -0.00042 2.67343 D11 3.14159 -0.00064 0.00000 -0.00227 -0.00236 3.13923 D12 0.00000 0.00477 0.00000 0.01093 0.01078 0.01078 D13 0.00000 0.01101 0.00000 0.01165 0.01173 0.01173 D14 3.14159 0.01643 0.00000 0.02486 0.02487 -3.11673 D15 3.14159 0.00148 0.00000 -0.01650 -0.01642 3.12517 D16 0.00000 -0.00184 0.00000 -0.01746 -0.01755 -0.01755 D17 0.00000 0.00690 0.00000 -0.00330 -0.00321 -0.00321 D18 -3.14159 0.00358 0.00000 -0.00425 -0.00434 3.13725 D19 1.02377 0.03904 0.00000 -0.00859 -0.00835 1.01542 D20 3.14157 0.00256 0.00000 -0.02742 -0.02715 3.11442 D21 0.00000 -0.02357 0.00000 -0.00879 -0.00864 -0.00864 D22 -2.11782 0.03586 0.00000 -0.00951 -0.00943 -2.12725 D23 -0.00002 -0.00062 0.00000 -0.02833 -0.02823 -0.02825 D24 3.14159 -0.02675 0.00000 -0.00970 -0.00971 3.13188 D25 0.00000 0.04565 0.00000 0.04044 0.03986 0.03986 D26 -1.38229 0.01633 0.00000 -0.05576 -0.05393 -1.43623 D27 -2.61581 0.00240 0.00000 -0.01103 -0.01137 -2.62718 D28 -1.64138 0.02636 0.00000 0.04421 0.04353 -1.59785 D29 -3.02367 -0.00296 0.00000 -0.05199 -0.05026 -3.07394 D30 2.02599 -0.01688 0.00000 -0.00726 -0.00770 2.01829 D31 -3.14157 0.01407 0.00000 0.06297 0.06216 -3.07941 D32 1.75932 -0.01525 0.00000 -0.03324 -0.03163 1.72769 D33 0.52580 -0.02918 0.00000 0.01149 0.01093 0.53674 Item Value Threshold Converged? Maximum Force 0.189922 0.000450 NO RMS Force 0.044018 0.000300 NO Maximum Displacement 0.363228 0.001800 NO RMS Displacement 0.051200 0.001200 NO Predicted change in Energy=-7.714223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388024 1.223819 -0.183464 2 1 0 -3.462492 1.232048 -0.166018 3 6 0 -1.722948 0.051199 -0.064865 4 1 0 -2.260016 -0.871301 0.033975 5 6 0 -0.200523 0.038675 -0.052644 6 1 0 0.322968 -0.892207 0.043681 7 6 0 0.485272 1.199631 -0.147669 8 1 0 1.558376 1.198017 -0.124400 9 6 0 -0.140948 2.535696 -0.288904 10 1 0 -0.804782 2.683090 0.583196 11 1 0 0.565318 3.343905 -0.323082 12 6 0 -1.763661 2.548791 -0.339397 13 1 0 -0.826307 2.369481 -1.059199 14 1 0 -2.370753 3.264779 -0.850765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074642 0.000000 3 C 1.353303 2.104911 0.000000 4 H 2.110259 2.431054 1.072015 0.000000 5 C 2.491354 3.475261 1.522526 2.253235 0.000000 6 H 3.446540 4.345819 2.255564 2.583087 1.072316 7 C 2.873621 3.947941 2.490379 3.443596 1.351726 8 H 3.946926 5.021156 3.476466 4.345949 2.107830 9 C 2.604129 3.570330 2.953920 4.025211 2.508881 10 H 2.285584 3.119338 2.861793 3.879824 2.786100 11 H 3.638198 4.550589 4.018052 5.087038 3.403556 12 C 1.472988 2.156363 2.512964 3.476032 2.970911 13 H 2.125656 3.006826 2.677143 3.708533 2.614846 14 H 2.147348 2.406817 3.371110 4.231097 3.969212 6 7 8 9 10 6 H 0.000000 7 C 2.106832 0.000000 8 H 2.433828 1.073357 0.000000 9 C 3.475104 1.482285 2.168905 0.000000 10 H 3.787564 2.097392 2.879348 1.105874 0.000000 11 H 4.258860 2.152925 2.372861 1.073863 1.770647 12 C 4.042430 2.629581 3.592595 1.623551 1.337409 13 H 3.629847 1.979818 2.816538 1.044365 1.672207 14 H 5.033557 3.593892 4.498573 2.412318 2.201560 11 12 13 14 11 H 0.000000 12 C 2.461019 0.000000 13 H 1.851483 1.195366 0.000000 14 H 2.984162 1.068969 1.797308 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 1.427142 -0.218426 0.032063 2 1 0 2.474518 -0.454613 0.077609 3 6 0 1.030592 1.075149 0.003052 4 1 0 1.753937 1.866285 0.012672 5 6 0 -0.453292 1.414842 -0.024878 6 1 0 -0.763722 2.441032 -0.045634 7 6 0 -1.373308 0.424665 -0.008062 8 1 0 -2.420815 0.658770 -0.012390 9 6 0 -1.049938 -1.021725 0.015585 10 1 0 -0.434328 -1.207788 0.915231 11 1 0 -1.913899 -1.658384 0.053243 12 6 0 0.531784 -1.387808 0.008102 13 1 0 -0.344159 -1.094871 -0.750721 14 1 0 0.970584 -2.270614 -0.405183 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1292030 4.9865327 2.5698301 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2427016534 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 0.000100 -0.001139 -0.032028 Ang= 3.67 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(RPM6) = 0.277722743575 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0141 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 0.005968326 -0.000271373 0.005348761 2 1 -0.009665433 0.002132188 -0.000449348 3 6 0.036209507 0.013217861 0.000141758 4 1 0.003556044 -0.006025948 0.000806487 5 6 -0.035319091 0.018687422 -0.001278471 6 1 -0.003068061 -0.007322768 0.000529531 7 6 0.010670450 -0.031754015 0.005022604 8 1 0.009027154 0.001649504 -0.000232085 9 6 0.120826042 -0.006398725 0.039435064 10 1 -0.007308160 0.027805704 0.105410437 11 1 -0.001013063 0.012920530 -0.007193615 12 6 -0.133096016 -0.025218842 0.006373459 13 1 -0.001167248 -0.012480400 -0.160099538 14 1 0.004379549 0.013058862 0.006184957 ------------------------------------------------------------------- Cartesian Forces: Max 0.160099538 RMS 0.042915191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.124814473 RMS 0.032152719 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= -7.33D-02 DEPred=-7.71D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 5.0454D-01 1.0902D+00 Trust test= 9.50D-01 RLast= 3.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.89219 -0.01696 0.00505 0.00696 0.00782 Eigenvalues --- 0.01225 0.01479 0.01722 0.01963 0.02504 Eigenvalues --- 0.02738 0.03372 0.06156 0.07023 0.08674 Eigenvalues --- 0.09682 0.10572 0.11223 0.11368 0.14388 Eigenvalues --- 0.14795 0.15304 0.16678 0.19039 0.25605 Eigenvalues --- 0.26748 0.27696 0.28532 0.28886 0.29086 Eigenvalues --- 0.30002 0.38491 0.43438 0.49052 0.63356 Eigenvalues --- 0.70142 RFO step: Lambda=-9.00623339D-01 EMin=-8.92188357D-01 I= 1 Eig= -8.92D-01 Dot1= -5.22D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.70D-02 Dot1= -1.14D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.36D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.27D-03. Quartic linear search produced a step of 1.18451. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08316114 RMS(Int)= 0.01875739 Iteration 2 RMS(Cart)= 0.02741440 RMS(Int)= 0.00101041 Iteration 3 RMS(Cart)= 0.00014452 RMS(Int)= 0.00100140 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00100140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00967 0.01039 0.01176 0.02215 2.05293 R2 2.55737 0.00088 -0.00425 0.00606 0.00142 2.55879 R3 2.78354 -0.01006 -0.00530 -0.02398 -0.02941 2.75414 R4 2.02582 0.00348 0.00451 0.00452 0.00904 2.03485 R5 2.87716 -0.02716 -0.03911 -0.02733 -0.06672 2.81044 R6 2.02638 0.00491 0.00518 0.00786 0.01305 2.03943 R7 2.55439 -0.00480 -0.00778 -0.00324 -0.01092 2.54347 R8 2.02835 0.00902 0.00751 0.01466 0.02217 2.05052 R9 2.80111 0.01990 0.01362 0.02515 0.03915 2.84027 R10 2.08980 0.09122 0.08030 0.12004 0.20034 2.29014 R11 2.02931 0.00929 0.00865 0.00536 0.01401 2.04332 R12 3.06807 0.12481 -0.05920 0.41704 0.35806 3.42613 R13 2.25891 0.09736 0.28062 -0.15048 0.13014 2.38905 R14 2.02006 0.00330 -0.00231 0.01124 0.00893 2.02899 A1 2.09045 0.00408 -0.00233 0.01954 0.01730 2.10775 A2 2.00274 -0.00016 -0.00894 0.01652 0.00768 2.01042 A3 2.18999 -0.00393 0.01127 -0.03606 -0.02502 2.16498 A4 2.10309 -0.00452 0.00560 -0.01768 -0.01194 2.09115 A5 2.09352 0.02167 0.00131 0.05797 0.05886 2.15239 A6 2.08649 -0.01725 -0.00702 -0.04023 -0.04713 2.03936 A7 2.08980 -0.01593 -0.00309 -0.04416 -0.04738 2.04242 A8 2.09403 0.01925 -0.00512 0.06486 0.05990 2.15393 A9 2.09928 -0.00336 0.00813 -0.02048 -0.01249 2.08679 A10 2.09950 0.00723 0.00839 0.00815 0.01610 2.11560 A11 2.17306 -0.01103 -0.00912 -0.01796 -0.02623 2.14683 A12 2.01063 0.00380 0.00072 0.00980 0.01010 2.02073 A13 1.87402 -0.01292 0.00644 -0.04685 -0.03662 1.83740 A14 1.98620 0.01113 -0.00809 0.05108 0.04217 2.02837 A15 2.01804 -0.01341 0.01698 -0.06612 -0.05003 1.96802 A16 1.89609 -0.02189 -0.01723 -0.03704 -0.05501 1.84108 A17 0.95633 0.04830 -0.00297 0.13574 0.13291 1.08925 A18 2.27876 0.00264 -0.00910 0.01667 0.00713 2.28589 A19 1.99666 -0.01394 -0.01657 -0.00190 -0.02020 1.97646 A20 1.83506 -0.03446 -0.00849 -0.10347 -0.10991 1.72515 A21 1.99588 0.00536 0.01382 -0.00446 0.00829 2.00418 A22 0.69784 0.10614 0.15497 0.03683 0.19296 0.89079 A23 2.19927 0.02212 0.02815 0.00130 0.03009 2.22936 A24 1.83149 -0.04302 -0.09374 0.04505 -0.05286 1.77863 D1 0.01353 0.01134 0.01603 0.00489 0.02127 0.03480 D2 -3.11383 0.01951 0.03288 0.00033 0.03365 -3.08019 D3 -3.12937 0.00827 0.01448 -0.00228 0.01244 -3.11693 D4 0.02645 0.01645 0.03133 -0.00684 0.02482 0.05127 D5 3.08997 -0.03577 -0.06115 0.01008 -0.04979 3.04018 D6 -2.46882 0.06971 0.11043 0.01172 0.12052 -2.34830 D7 -0.46942 -0.00097 -0.00198 -0.00039 -0.00120 -0.47061 D8 -0.05037 -0.03285 -0.05967 0.01692 -0.04141 -0.09179 D9 0.67403 0.07263 0.11192 0.01856 0.12889 0.80292 D10 2.67343 0.00195 -0.00050 0.00646 0.00718 2.68060 D11 3.13923 0.00028 -0.00279 0.00167 -0.00046 3.13877 D12 0.01078 0.00367 0.01276 -0.01697 -0.00380 0.00698 D13 0.01173 0.00827 0.01390 -0.00301 0.01132 0.02305 D14 -3.11673 0.01167 0.02946 -0.02165 0.00798 -3.10874 D15 3.12517 0.00178 -0.01945 0.04036 0.02175 -3.13627 D16 -0.01755 -0.00065 -0.02079 0.03379 0.01373 -0.00382 D17 -0.00321 0.00529 -0.00381 0.02180 0.01858 0.01536 D18 3.13725 0.00286 -0.00515 0.01522 0.01056 -3.13538 D19 1.01542 0.03044 -0.00989 0.10573 0.09616 1.11158 D20 3.11442 0.00088 -0.03216 0.05837 0.02690 3.14132 D21 -0.00864 -0.01746 -0.01023 -0.02285 -0.03242 -0.04106 D22 -2.12725 0.02812 -0.01117 0.09946 0.08855 -2.03870 D23 -0.02825 -0.00144 -0.03344 0.05210 0.01929 -0.00896 D24 3.13188 -0.01978 -0.01151 -0.02913 -0.04003 3.09185 D25 0.03986 0.03204 0.04722 -0.00170 0.04483 0.08469 D26 -1.43623 0.01145 -0.06389 0.14642 0.08263 -1.35359 D27 -2.62718 -0.00123 -0.01347 0.01194 -0.00276 -2.62994 D28 -1.59785 0.01882 0.05157 -0.04434 0.00843 -1.58942 D29 -3.07394 -0.00177 -0.05953 0.10378 0.04624 -3.02770 D30 2.01829 -0.01444 -0.00912 -0.03071 -0.03916 1.97914 D31 -3.07941 0.00988 0.07363 -0.09972 -0.02596 -3.10537 D32 1.72769 -0.01071 -0.03747 0.04840 0.01184 1.73953 D33 0.53674 -0.02338 0.01295 -0.08608 -0.07355 0.46319 Item Value Threshold Converged? Maximum Force 0.124814 0.000450 NO RMS Force 0.032153 0.000300 NO Maximum Displacement 0.375013 0.001800 NO RMS Displacement 0.102469 0.001200 NO Predicted change in Energy=-2.244981D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429700 1.223778 -0.203326 2 1 0 -3.515092 1.192760 -0.169432 3 6 0 -1.700372 0.088932 -0.086427 4 1 0 -2.199178 -0.860539 0.009423 5 6 0 -0.213704 0.073394 -0.048996 6 1 0 0.264268 -0.889188 0.049468 7 6 0 0.541120 1.185496 -0.120023 8 1 0 1.624601 1.132330 -0.094338 9 6 0 -0.042775 2.564342 -0.249905 10 1 0 -0.672815 2.741645 0.770041 11 1 0 0.665102 3.380310 -0.297514 12 6 0 -1.851943 2.551682 -0.367526 13 1 0 -0.995546 2.282332 -1.257648 14 1 0 -2.482486 3.258348 -0.873352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086364 0.000000 3 C 1.354053 2.125685 0.000000 4 H 2.107790 2.445333 1.076796 0.000000 5 C 2.501567 3.488072 1.487220 2.194938 0.000000 6 H 3.433074 4.320415 2.198863 2.463939 1.079221 7 C 2.972234 4.056519 2.495569 3.422316 1.345947 8 H 4.056796 5.140596 3.484851 4.313187 2.121972 9 C 2.738009 3.734260 2.983623 4.055507 2.504876 10 H 2.517540 3.370488 2.970908 3.985480 2.828633 11 H 3.773234 4.719724 4.058718 5.126705 3.430707 12 C 1.457427 2.156844 2.483370 3.450495 2.987842 13 H 2.070973 2.952879 2.584481 3.596087 2.636574 14 H 2.142708 2.414214 3.357998 4.221941 3.996357 6 7 8 9 10 6 H 0.000000 7 C 2.099926 0.000000 8 H 2.440845 1.085089 0.000000 9 C 3.480054 1.503004 2.203407 0.000000 10 H 3.818416 2.165052 2.935160 1.211889 0.000000 11 H 4.302288 2.205467 2.452617 1.081277 1.826906 12 C 4.061012 2.766671 3.765042 1.813031 1.649389 13 H 3.654344 2.204219 3.088845 1.415220 2.103959 14 H 5.059478 3.742514 4.689880 2.611995 2.498526 11 12 13 14 11 H 0.000000 12 C 2.650856 0.000000 13 H 2.210240 1.264232 0.000000 14 H 3.202151 1.073695 1.819692 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 1.487170 0.083309 0.046666 2 1 0 2.570164 0.105113 0.129329 3 6 0 0.772154 1.232554 0.008626 4 1 0 1.281665 2.180976 0.028244 5 6 0 -0.714178 1.269236 -0.027390 6 1 0 -1.180150 2.242325 -0.053571 7 6 0 -1.483254 0.164701 -0.017614 8 1 0 -2.565720 0.232871 -0.049835 9 6 0 -0.916945 -1.226846 0.026126 10 1 0 -0.338204 -1.302787 1.088184 11 1 0 -1.635301 -2.034996 0.030357 12 6 0 0.895700 -1.247704 -0.004947 13 1 0 0.086354 -1.063899 -0.958601 14 1 0 1.537314 -2.011105 -0.402907 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1545156 4.6005891 2.4871660 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 132.2046312264 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994785 -0.001076 0.006107 -0.101806 Ang= -11.71 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(RPM6) = 0.204062641645 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0105 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 0.011019882 0.001249351 0.014747367 2 1 -0.003271193 0.000478724 -0.001230981 3 6 0.013870792 0.007106608 0.002554724 4 1 0.000820333 -0.005186956 0.000589628 5 6 -0.016440627 0.009082570 -0.001445493 6 1 -0.001167251 -0.005926689 0.000577058 7 6 -0.007946368 0.006938897 -0.008995311 8 1 0.001030228 0.002655974 0.000459017 9 6 -0.026984374 -0.016895770 0.065205206 10 1 0.025170293 0.004682904 0.004846553 11 1 -0.013766333 0.002757380 -0.016747776 12 6 0.012274843 -0.029752604 -0.046749743 13 1 -0.006477678 0.008825044 -0.027336528 14 1 0.011867452 0.013984567 0.013526279 ------------------------------------------------------------------- Cartesian Forces: Max 0.065205206 RMS 0.017079885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022686653 RMS 0.008578430 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01668 0.00500 0.00693 0.00782 0.01222 Eigenvalues --- 0.01477 0.01721 0.01954 0.02497 0.02736 Eigenvalues --- 0.03364 0.06048 0.06938 0.08657 0.09677 Eigenvalues --- 0.10571 0.11239 0.11358 0.14572 0.15089 Eigenvalues --- 0.15550 0.18632 0.25045 0.25206 0.26883 Eigenvalues --- 0.27696 0.28515 0.28896 0.29064 0.29880 Eigenvalues --- 0.39047 0.42625 0.45335 0.62582 0.64655 Eigenvalues --- 0.71525 RFO step: Lambda=-5.14097084D-02 EMin=-1.66826237D-02 Quartic linear search produced a step of 0.15276. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.10381970 RMS(Int)= 0.02970382 Iteration 2 RMS(Cart)= 0.02859212 RMS(Int)= 0.00965757 Iteration 3 RMS(Cart)= 0.00140996 RMS(Int)= 0.00958013 Iteration 4 RMS(Cart)= 0.00001709 RMS(Int)= 0.00958012 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00958012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05293 0.00322 0.00338 0.01858 0.02197 2.07490 R2 2.55879 -0.00427 0.00022 0.00098 0.00281 2.56160 R3 2.75414 -0.00422 -0.00449 -0.03517 -0.03912 2.71502 R4 2.03485 0.00425 0.00138 0.01002 0.01140 2.04625 R5 2.81044 -0.01820 -0.01019 -0.08076 -0.08971 2.72073 R6 2.03943 0.00482 0.00199 0.01368 0.01567 2.05510 R7 2.54347 -0.00194 -0.00167 -0.01532 -0.01756 2.52592 R8 2.05052 0.00091 0.00339 0.00304 0.00643 2.05695 R9 2.84027 -0.01382 0.00598 -0.01926 -0.01512 2.82515 R10 2.29014 -0.00832 0.03060 -0.15496 -0.12436 2.16578 R11 2.04332 -0.00619 0.00214 0.01211 0.01425 2.05757 R12 3.42613 -0.01906 0.05470 -0.06368 -0.00967 3.41646 R13 2.38905 0.01298 0.01988 0.03556 0.05544 2.44449 R14 2.02899 -0.00414 0.00136 -0.02318 -0.02181 2.00718 A1 2.10775 0.00086 0.00264 -0.03805 -0.03405 2.07370 A2 2.01042 -0.00058 0.00117 -0.04401 -0.04140 1.96902 A3 2.16498 -0.00028 -0.00382 0.08239 0.07512 2.24010 A4 2.09115 0.00377 -0.00182 0.00284 0.00198 2.09312 A5 2.15239 -0.00099 0.00899 -0.01109 -0.00452 2.14787 A6 2.03936 -0.00276 -0.00720 0.00905 0.00279 2.04216 A7 2.04242 -0.00401 -0.00724 0.01688 0.01165 2.05408 A8 2.15393 0.00056 0.00915 -0.04107 -0.03658 2.11736 A9 2.08679 0.00344 -0.00191 0.02389 0.02406 2.11085 A10 2.11560 0.00330 0.00246 0.01096 0.01670 2.13230 A11 2.14683 -0.00118 -0.00401 0.00581 -0.00612 2.14070 A12 2.02073 -0.00211 0.00154 -0.01636 -0.01140 2.00933 A13 1.83740 -0.00385 -0.00559 -0.03597 -0.05246 1.78494 A14 2.02837 0.01062 0.00644 0.04056 0.04628 2.07465 A15 1.96802 0.00255 -0.00764 0.04752 0.03207 2.00009 A16 1.84108 -0.01166 -0.00840 -0.05905 -0.05551 1.78556 A17 1.08925 0.02269 0.02030 0.19079 0.21742 1.30667 A18 2.28589 -0.01371 0.00109 -0.09358 -0.09377 2.19211 A19 1.97646 -0.00174 -0.00309 -0.10485 -0.12102 1.85545 A20 1.72515 0.00135 -0.01679 0.29116 0.29765 2.02280 A21 2.00418 0.01411 0.00127 0.14578 0.13196 2.13614 A22 0.89079 0.01945 0.02948 0.04715 0.11653 1.00732 A23 2.22936 -0.00668 0.00460 0.05054 0.05245 2.28180 A24 1.77863 -0.01341 -0.00808 -0.14150 -0.17307 1.60556 D1 0.03480 0.00188 0.00325 0.00209 0.00417 0.03897 D2 -3.08019 0.00077 0.00514 -0.03466 -0.03121 -3.11140 D3 -3.11693 0.00254 0.00190 0.04432 0.04554 -3.07139 D4 0.05127 0.00143 0.00379 0.00757 0.01016 0.06142 D5 3.04018 -0.00967 -0.00761 -0.16196 -0.15693 2.88324 D6 -2.34830 0.01252 0.01841 0.02899 0.02238 -2.32592 D7 -0.47061 0.00227 -0.00018 0.06789 0.07711 -0.39350 D8 -0.09179 -0.01030 -0.00633 -0.20204 -0.19625 -0.28804 D9 0.80292 0.01188 0.01969 -0.01109 -0.01693 0.78599 D10 2.68060 0.00163 0.00110 0.02781 0.03780 2.71840 D11 3.13877 0.00333 -0.00007 0.08684 0.08636 -3.05805 D12 0.00698 0.00361 -0.00058 0.12289 0.12190 0.12888 D13 0.02305 0.00216 0.00173 0.05117 0.05195 0.07500 D14 -3.10874 0.00244 0.00122 0.08723 0.08749 -3.02125 D15 -3.13627 0.00161 0.00332 -0.04137 -0.03943 3.10749 D16 -0.00382 0.00325 0.00210 0.01465 0.01631 0.01249 D17 0.01536 0.00194 0.00284 -0.00440 -0.00265 0.01271 D18 -3.13538 0.00357 0.00161 0.05162 0.05309 -3.08229 D19 1.11158 0.01174 0.01469 -0.00971 0.00291 1.11449 D20 3.14132 0.00045 0.00411 -0.08544 -0.07815 3.06317 D21 -0.04106 -0.01198 -0.00495 -0.21091 -0.21973 -0.26078 D22 -2.03870 0.01332 0.01353 0.04362 0.05516 -1.98354 D23 -0.00896 0.00203 0.00295 -0.03211 -0.02591 -0.03486 D24 3.09185 -0.01040 -0.00611 -0.15758 -0.16748 2.92437 D25 0.08469 0.01499 0.00685 0.29137 0.28382 0.36851 D26 -1.35359 0.00106 0.01262 -0.23192 -0.20994 -1.56354 D27 -2.62994 -0.00437 -0.00042 0.00823 0.00759 -2.62236 D28 -1.58942 0.01245 0.00129 0.28683 0.26853 -1.32088 D29 -3.02770 -0.00149 0.00706 -0.23646 -0.22523 3.03026 D30 1.97914 -0.00691 -0.00598 0.00368 -0.00770 1.97144 D31 -3.10537 0.00105 -0.00397 0.14714 0.13571 -2.96966 D32 1.73953 -0.01288 0.00181 -0.37615 -0.35805 1.38148 D33 0.46319 -0.01831 -0.01124 -0.13600 -0.14053 0.32266 Item Value Threshold Converged? Maximum Force 0.022687 0.000450 NO RMS Force 0.008578 0.000300 NO Maximum Displacement 0.580389 0.001800 NO RMS Displacement 0.124406 0.001200 NO Predicted change in Energy=-4.183829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.365837 1.229420 -0.194136 2 1 0 -3.460507 1.193173 -0.116939 3 6 0 -1.659843 0.086661 -0.012028 4 1 0 -2.179130 -0.846067 0.169301 5 6 0 -0.221673 0.036282 -0.056748 6 1 0 0.252503 -0.939257 0.021794 7 6 0 0.510349 1.151681 -0.138479 8 1 0 1.598651 1.131747 -0.141785 9 6 0 -0.099665 2.516130 -0.173169 10 1 0 -0.605542 2.582914 0.853053 11 1 0 0.555941 3.385412 -0.165709 12 6 0 -1.873479 2.538739 -0.521927 13 1 0 -0.984186 2.589461 -1.459960 14 1 0 -2.476100 3.269326 -1.002823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097988 0.000000 3 C 1.355539 2.116073 0.000000 4 H 2.115323 2.425358 1.082830 0.000000 5 C 2.457619 3.439777 1.439747 2.158999 0.000000 6 H 3.406682 4.284034 2.170419 2.437884 1.087515 7 C 2.877774 3.971131 2.420742 3.364376 1.336657 8 H 3.966036 5.059592 3.424445 4.275529 2.126230 9 C 2.606069 3.612289 2.891788 3.968102 2.485576 10 H 2.455034 3.320104 2.844503 3.834268 2.731379 11 H 3.631239 4.576040 3.976817 5.049581 3.439946 12 C 1.436726 2.119722 2.513628 3.468160 3.034328 13 H 2.315380 3.144121 2.969348 3.985629 3.011504 14 H 2.197123 2.462572 3.431808 4.289351 4.053402 6 7 8 9 10 6 H 0.000000 7 C 2.112864 0.000000 8 H 2.475465 1.088489 0.000000 9 C 3.478754 1.495005 2.191296 0.000000 10 H 3.719264 2.068037 2.820293 1.146081 0.000000 11 H 4.339354 2.234362 2.483309 1.088819 1.740954 12 C 4.112407 2.784528 3.765610 1.807915 1.870878 13 H 4.022045 2.459097 3.245545 1.563197 2.343810 14 H 5.119305 3.761700 4.681263 2.627370 2.722944 11 12 13 14 11 H 0.000000 12 C 2.597273 0.000000 13 H 2.163473 1.293570 0.000000 14 H 3.147620 1.062154 1.702058 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 1.188695 0.780376 0.070219 2 1 0 2.107908 1.365232 0.206480 3 6 0 -0.001307 1.429160 0.048723 4 1 0 -0.029575 2.508673 0.128560 5 6 0 -1.263646 0.750414 -0.087936 6 1 0 -2.159134 1.361370 -0.174680 7 6 0 -1.342156 -0.583564 -0.056458 8 1 0 -2.292216 -1.110059 -0.127150 9 6 0 -0.144743 -1.457750 0.136004 10 1 0 0.201074 -1.168604 1.189714 11 1 0 -0.288098 -2.533348 0.225813 12 6 0 1.441741 -0.623584 -0.100202 13 1 0 0.811186 -1.197316 -1.073112 14 1 0 2.377347 -0.996263 -0.437725 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1630059 4.7056535 2.5486377 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 132.4094786315 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964459 0.009619 0.004503 -0.264018 Ang= 30.64 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(RPM6) = 0.174567169710 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0090 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 -0.011760529 -0.003238872 -0.000773783 2 1 -0.001083577 -0.001120357 0.000231221 3 6 -0.016113991 0.006346141 -0.001777106 4 1 -0.000927546 -0.002335121 0.002038052 5 6 0.007840901 -0.003377633 0.001540374 6 1 -0.000141085 -0.002369111 -0.000904303 7 6 0.007769997 0.015077930 -0.016740219 8 1 -0.000401002 0.001425745 -0.000186693 9 6 -0.045359374 0.001907336 0.058828693 10 1 0.017958430 0.007265342 0.012856411 11 1 -0.008376969 -0.001559277 -0.018619635 12 6 0.078649776 -0.019981338 -0.059060209 13 1 -0.030667077 -0.012133829 0.003853197 14 1 0.002612046 0.014093044 0.018714000 ------------------------------------------------------------------- Cartesian Forces: Max 0.078649776 RMS 0.021453426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029003990 RMS 0.008976123 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.95D-02 DEPred=-4.18D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-01 DXNew= 8.4853D-01 2.8227D+00 Trust test= 7.05D-01 RLast= 9.41D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.24973 0.00530 0.00752 0.00784 0.01059 Eigenvalues --- 0.01485 0.01605 0.01849 0.02517 0.02757 Eigenvalues --- 0.02996 0.04270 0.06649 0.07913 0.09645 Eigenvalues --- 0.10571 0.11192 0.11261 0.14257 0.14966 Eigenvalues --- 0.15217 0.17259 0.25052 0.26414 0.27007 Eigenvalues --- 0.27890 0.28588 0.28673 0.29064 0.32406 Eigenvalues --- 0.34367 0.40881 0.45182 0.58968 0.63937 Eigenvalues --- 0.71315 RFO step: Lambda=-2.56842874D-01 EMin=-2.49727680D-01 I= 1 Eig= -2.50D-01 Dot1= 2.51D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.51D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.07D-02. Quartic linear search produced a step of 0.29355. Iteration 1 RMS(Cart)= 0.09024168 RMS(Int)= 0.00999959 Iteration 2 RMS(Cart)= 0.00852446 RMS(Int)= 0.00515018 Iteration 3 RMS(Cart)= 0.00013551 RMS(Int)= 0.00514855 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00514855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07490 0.00113 0.00645 0.02763 0.03408 2.10897 R2 2.56160 -0.00618 0.00082 -0.01672 -0.01585 2.54575 R3 2.71502 0.00379 -0.01148 -0.03040 -0.04104 2.67398 R4 2.04625 0.00280 0.00335 0.03748 0.04083 2.08708 R5 2.72073 0.01477 -0.02634 -0.12937 -0.15624 2.56448 R6 2.05510 0.00200 0.00460 0.04206 0.04666 2.10176 R7 2.52592 0.01092 -0.00515 0.00339 -0.00193 2.52399 R8 2.05695 -0.00043 0.00189 0.01797 0.01986 2.07680 R9 2.82515 -0.00771 -0.00444 -0.06303 -0.06687 2.75829 R10 2.16578 0.00401 -0.03651 0.04601 0.00950 2.17528 R11 2.05757 -0.00642 0.00418 -0.04256 -0.03837 2.01920 R12 3.41646 -0.02900 -0.00284 -0.01409 -0.01758 3.39888 R13 2.44449 -0.02435 0.01627 0.08868 0.10495 2.54945 R14 2.00718 -0.00026 -0.00640 -0.01960 -0.02600 1.98118 A1 2.07370 0.00285 -0.01000 0.03753 0.02764 2.10134 A2 1.96902 0.00501 -0.01215 0.01775 0.00563 1.97465 A3 2.24010 -0.00784 0.02205 -0.05486 -0.03310 2.20700 A4 2.09312 0.00305 0.00058 0.02934 0.03092 2.12405 A5 2.14787 -0.00528 -0.00133 0.01756 0.01408 2.16195 A6 2.04216 0.00223 0.00082 -0.04685 -0.04502 1.99714 A7 2.05408 -0.00079 0.00342 -0.06245 -0.05803 1.99605 A8 2.11736 -0.00033 -0.01074 0.04553 0.03260 2.14996 A9 2.11085 0.00121 0.00706 0.01792 0.02595 2.13680 A10 2.13230 0.00288 0.00490 0.03089 0.03611 2.16841 A11 2.14070 -0.00245 -0.00180 -0.02637 -0.02882 2.11188 A12 2.00933 -0.00041 -0.00335 -0.00389 -0.00719 2.00214 A13 1.78494 0.00125 -0.01540 -0.03227 -0.04854 1.73640 A14 2.07465 0.00675 0.01359 0.11258 0.11998 2.19463 A15 2.00009 -0.00078 0.00941 -0.02423 -0.02154 1.97855 A16 1.78556 -0.00709 -0.01630 -0.11215 -0.11057 1.67499 A17 1.30667 0.02080 0.06382 0.19787 0.26707 1.57374 A18 2.19211 -0.00916 -0.02753 -0.10310 -0.12790 2.06421 A19 1.85545 0.01241 -0.03552 0.03865 -0.00137 1.85408 A20 2.02280 0.00050 0.08738 -0.11071 -0.01904 2.00376 A21 2.13614 0.00075 0.03874 0.06666 0.10274 2.23888 A22 1.00732 0.01487 0.03421 0.13367 0.18296 1.19028 A23 2.28180 -0.01120 0.01540 -0.10273 -0.09277 2.18903 A24 1.60556 -0.00704 -0.05081 -0.07355 -0.12187 1.48369 D1 0.03897 0.00155 0.00122 0.02508 0.02752 0.06649 D2 -3.11140 0.00184 -0.00916 0.03192 0.02476 -3.08664 D3 -3.07139 0.00022 0.01337 0.00656 0.01907 -3.05232 D4 0.06142 0.00051 0.00298 0.01340 0.01630 0.07773 D5 2.88324 -0.01008 -0.04607 -0.02526 -0.07000 2.81325 D6 -2.32592 0.01140 0.00657 0.13114 0.13090 -2.19502 D7 -0.39350 0.00249 0.02264 -0.01716 0.01439 -0.37911 D8 -0.28804 -0.00883 -0.05761 -0.00726 -0.06167 -0.34971 D9 0.78599 0.01265 -0.00497 0.14913 0.13922 0.92521 D10 2.71840 0.00374 0.01110 0.00084 0.02271 2.74112 D11 -3.05805 0.00311 0.02535 -0.00633 0.01909 -3.03896 D12 0.12888 0.00098 0.03578 -0.03166 0.00271 0.13159 D13 0.07500 0.00340 0.01525 0.00067 0.01684 0.09184 D14 -3.02125 0.00127 0.02568 -0.02467 0.00046 -3.02079 D15 3.10749 0.00457 -0.01157 0.05967 0.05177 -3.12393 D16 0.01249 0.00407 0.00479 0.04260 0.04912 0.06161 D17 0.01271 0.00243 -0.00078 0.03555 0.03622 0.04893 D18 -3.08229 0.00193 0.01558 0.01848 0.03356 -3.04872 D19 1.11449 0.01242 0.00086 0.17353 0.17690 1.29139 D20 3.06317 0.00761 -0.02294 0.06481 0.05192 3.11508 D21 -0.26078 -0.01105 -0.06450 -0.02878 -0.09415 -0.35493 D22 -1.98354 0.01186 0.01619 0.15664 0.17332 -1.81022 D23 -0.03486 0.00706 -0.00760 0.04793 0.04834 0.01348 D24 2.92437 -0.01160 -0.04916 -0.04567 -0.09772 2.82665 D25 0.36851 0.01437 0.08332 0.01945 0.09945 0.46795 D26 -1.56354 0.01969 -0.06163 0.16260 0.09864 -1.46490 D27 -2.62236 -0.00120 0.00223 -0.00946 -0.00238 -2.62474 D28 -1.32088 0.00388 0.07883 -0.03449 0.03619 -1.28469 D29 3.03026 0.00920 -0.06612 0.10866 0.03539 3.06565 D30 1.97144 -0.01170 -0.00226 -0.06340 -0.06563 1.90581 D31 -2.96966 -0.00373 0.03984 -0.05457 -0.00579 -2.97545 D32 1.38148 0.00159 -0.10511 0.08858 -0.00660 1.37488 D33 0.32266 -0.01931 -0.04125 -0.08349 -0.10762 0.21504 Item Value Threshold Converged? Maximum Force 0.029004 0.000450 NO RMS Force 0.008976 0.000300 NO Maximum Displacement 0.388590 0.001800 NO RMS Displacement 0.093992 0.001200 NO Predicted change in Energy=-7.120717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358163 1.224154 -0.209516 2 1 0 -3.470344 1.196077 -0.121400 3 6 0 -1.630875 0.106219 -0.019529 4 1 0 -2.108401 -0.872424 0.164865 5 6 0 -0.274546 0.072261 -0.048624 6 1 0 0.160569 -0.948630 0.025227 7 6 0 0.482733 1.169859 -0.124341 8 1 0 1.580947 1.161829 -0.165013 9 6 0 -0.117489 2.500209 -0.104365 10 1 0 -0.399908 2.564257 1.009724 11 1 0 0.415214 3.425874 -0.137370 12 6 0 -1.859596 2.503464 -0.551643 13 1 0 -1.062802 2.527948 -1.640043 14 1 0 -2.365860 3.294524 -1.017528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116020 0.000000 3 C 1.347153 2.140517 0.000000 4 H 2.144337 2.493097 1.104434 0.000000 5 C 2.386253 3.388419 1.357066 2.073893 0.000000 6 H 3.334682 4.219573 2.079418 2.274540 1.112204 7 C 2.842691 3.953165 2.368471 3.311879 1.335637 8 H 3.939854 5.051596 3.383974 4.225908 2.154892 9 C 2.580695 3.597594 2.833499 3.925668 2.433660 10 H 2.667804 3.546679 2.935403 3.929823 2.710324 11 H 3.541806 4.479935 3.901342 4.993530 3.424962 12 C 1.415010 2.118698 2.466220 3.460044 2.945532 13 H 2.329001 3.142677 2.968761 3.989173 3.030570 14 H 2.222470 2.535037 3.420744 4.339100 3.961735 6 7 8 9 10 6 H 0.000000 7 C 2.148059 0.000000 8 H 2.551020 1.098996 0.000000 9 C 3.462455 1.459622 2.163244 0.000000 10 H 3.691035 2.002375 2.696405 1.151111 0.000000 11 H 4.384925 2.257062 2.546684 1.068512 1.650040 12 C 4.041138 2.729028 3.713059 1.798612 2.138282 13 H 4.044298 2.555471 3.321355 1.803522 2.731668 14 H 5.047230 3.664214 4.566449 2.553424 2.916848 11 12 13 14 11 H 0.000000 12 C 2.489422 0.000000 13 H 2.291032 1.349109 0.000000 14 H 2.919983 1.048393 1.634969 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 1.153361 0.808654 0.086100 2 1 0 2.070647 1.418799 0.264457 3 6 0 -0.059654 1.393952 0.057052 4 1 0 -0.178130 2.488492 0.144917 5 6 0 -1.224297 0.713617 -0.092541 6 1 0 -2.123123 1.360175 -0.197767 7 6 0 -1.298639 -0.619897 -0.080730 8 1 0 -2.229279 -1.188570 -0.216056 9 6 0 -0.115977 -1.436576 0.173910 10 1 0 -0.004904 -1.261818 1.306243 11 1 0 -0.093179 -2.503699 0.223389 12 6 0 1.429567 -0.564086 -0.117734 13 1 0 0.923024 -1.080370 -1.256575 14 1 0 2.328775 -1.007001 -0.424946 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2337552 4.8684466 2.6423127 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0584045869 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.003291 0.006341 -0.013708 Ang= -1.77 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(RPM6) = 0.161085567895 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0082 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 -0.039612203 -0.008952705 0.003762518 2 1 0.007476764 -0.003298619 -0.000855771 3 6 -0.095114755 -0.010903937 0.004615906 4 1 -0.005852547 0.005772964 0.001189180 5 6 0.092245759 -0.026103418 -0.001647470 6 1 0.005107931 0.007526176 -0.001950752 7 6 0.027555243 0.003838807 -0.022003164 8 1 -0.004833052 -0.002631444 0.001973027 9 6 -0.082179823 0.022271667 0.061988235 10 1 0.004460505 0.006208624 0.000710150 11 1 0.002498298 0.002765215 -0.022865799 12 6 0.142580297 0.000822160 -0.076805073 13 1 -0.046988993 -0.015360869 0.030863815 14 1 -0.007343423 0.018045379 0.021025200 ------------------------------------------------------------------- Cartesian Forces: Max 0.142580297 RMS 0.038942556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101364740 RMS 0.017799149 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00734 0.00776 0.01050 0.01480 Eigenvalues --- 0.01555 0.01829 0.02482 0.02722 0.03016 Eigenvalues --- 0.04330 0.04495 0.06370 0.07530 0.09631 Eigenvalues --- 0.10571 0.11227 0.11252 0.14291 0.14760 Eigenvalues --- 0.15210 0.17180 0.25413 0.27000 0.27267 Eigenvalues --- 0.28074 0.28553 0.28647 0.29031 0.34135 Eigenvalues --- 0.40435 0.44767 0.51173 0.61582 0.64159 Eigenvalues --- 0.82292 RFO step: Lambda=-5.06713026D-02 EMin= 5.17683639D-03 Quartic linear search produced a step of -0.11356. Iteration 1 RMS(Cart)= 0.05880543 RMS(Int)= 0.00570321 Iteration 2 RMS(Cart)= 0.00451052 RMS(Int)= 0.00327600 Iteration 3 RMS(Cart)= 0.00002427 RMS(Int)= 0.00327592 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00327592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10897 -0.00744 -0.00387 -0.00094 -0.00481 2.10416 R2 2.54575 0.00569 0.00180 -0.01174 -0.01057 2.53518 R3 2.67398 0.02937 0.00466 0.01752 0.02320 2.69718 R4 2.08708 -0.00239 -0.00464 -0.00287 -0.00750 2.07957 R5 2.56448 0.10136 0.01774 0.10954 0.12560 2.69008 R6 2.10176 -0.00504 -0.00530 -0.00514 -0.01044 2.09132 R7 2.52399 0.01694 0.00022 0.00086 0.00020 2.52419 R8 2.07680 -0.00488 -0.00225 -0.00001 -0.00226 2.07454 R9 2.75829 0.02334 0.00759 0.00346 0.01193 2.77022 R10 2.17528 -0.00006 -0.00108 -0.02398 -0.02506 2.15022 R11 2.01920 0.00435 0.00436 -0.00231 0.00205 2.02124 R12 3.39888 -0.05066 0.00200 -0.13548 -0.13251 3.26637 R13 2.54945 -0.05293 -0.01192 -0.06898 -0.08090 2.46855 R14 1.98118 0.00782 0.00295 0.00437 0.00732 1.98850 A1 2.10134 -0.00004 -0.00314 0.00711 0.00320 2.10454 A2 1.97465 0.00690 -0.00064 0.01107 0.00959 1.98424 A3 2.20700 -0.00683 0.00376 -0.01832 -0.01294 2.19406 A4 2.12405 0.00009 -0.00351 0.02336 0.02072 2.14477 A5 2.16195 -0.01621 -0.00160 -0.03421 -0.03752 2.12443 A6 1.99714 0.01614 0.00511 0.01084 0.01681 2.01395 A7 1.99605 0.01481 0.00659 0.01007 0.01771 2.01376 A8 2.14996 -0.01340 -0.00370 -0.03014 -0.03597 2.11399 A9 2.13680 -0.00140 -0.00295 0.02023 0.01838 2.15518 A10 2.16841 -0.00381 -0.00410 0.00158 -0.00290 2.16551 A11 2.11188 0.00217 0.00327 0.00193 0.00605 2.11794 A12 2.00214 0.00168 0.00082 -0.00392 -0.00354 1.99860 A13 1.73640 0.00898 0.00551 0.01416 0.02077 1.75717 A14 2.19463 -0.00493 -0.01362 0.03249 0.00803 2.20266 A15 1.97855 0.00778 0.00245 -0.01715 -0.02151 1.95703 A16 1.67499 0.00100 0.01256 0.01578 0.03088 1.70587 A17 1.57374 0.00634 -0.03033 0.18402 0.15462 1.72836 A18 2.06421 -0.00801 0.01452 -0.08236 -0.07210 1.99211 A19 1.85408 0.02187 0.00016 0.01376 0.00718 1.86126 A20 2.00376 -0.00268 0.00216 0.04113 0.04135 2.04511 A21 2.23888 -0.00729 -0.01167 0.05800 0.03636 2.27524 A22 1.19028 0.01634 -0.02078 0.14226 0.12317 1.31345 A23 2.18903 -0.01377 0.01053 -0.06033 -0.05776 2.13128 A24 1.48369 -0.00134 0.01384 -0.00483 0.01383 1.49752 D1 0.06649 0.00065 -0.00313 0.00741 0.00441 0.07091 D2 -3.08664 0.00310 -0.00281 0.00690 0.00570 -3.08094 D3 -3.05232 -0.00124 -0.00217 0.01558 0.01174 -3.04059 D4 0.07773 0.00121 -0.00185 0.01506 0.01302 0.09075 D5 2.81325 -0.01247 0.00795 -0.12655 -0.12159 2.69166 D6 -2.19502 0.01393 -0.01486 0.04403 0.02863 -2.16639 D7 -0.37911 0.00459 -0.00163 0.11436 0.11808 -0.26104 D8 -0.34971 -0.01075 0.00700 -0.13423 -0.12852 -0.47823 D9 0.92521 0.01564 -0.01581 0.03635 0.02170 0.94691 D10 2.74112 0.00631 -0.00258 0.10669 0.11114 2.85226 D11 -3.03896 -0.00039 -0.00217 0.05661 0.05268 -2.98628 D12 0.13159 -0.00083 -0.00031 0.04996 0.04700 0.17860 D13 0.09184 0.00182 -0.00191 0.05623 0.05393 0.14577 D14 -3.02079 0.00138 -0.00005 0.04959 0.04826 -2.97253 D15 -3.12393 0.00095 -0.00588 0.01941 0.01440 -3.10953 D16 0.06161 -0.00037 -0.00558 0.03130 0.02465 0.08626 D17 0.04893 0.00023 -0.00411 0.01249 0.00837 0.05729 D18 -3.04872 -0.00108 -0.00381 0.02439 0.01862 -3.03011 D19 1.29139 0.00458 -0.02009 0.05433 0.03548 1.32686 D20 3.11508 0.01114 -0.00590 0.09737 0.09551 -3.07259 D21 -0.35493 -0.00800 0.01069 -0.15236 -0.14071 -0.49564 D22 -1.81022 0.00351 -0.01968 0.06504 0.04482 -1.76540 D23 0.01348 0.01008 -0.00549 0.10808 0.10485 0.11833 D24 2.82665 -0.00907 0.01110 -0.14165 -0.13136 2.69529 D25 0.46795 0.01539 -0.01129 0.19392 0.18171 0.64967 D26 -1.46490 0.02264 -0.01120 0.13078 0.11664 -1.34826 D27 -2.62474 -0.00124 0.00027 -0.04247 -0.03693 -2.66167 D28 -1.28469 0.00216 -0.00411 0.09895 0.09312 -1.19156 D29 3.06565 0.00941 -0.00402 0.03581 0.02805 3.09370 D30 1.90581 -0.01447 0.00745 -0.13745 -0.12552 1.78029 D31 -2.97545 -0.00187 0.00066 -0.01316 -0.00936 -2.98481 D32 1.37488 0.00538 0.00075 -0.07631 -0.07443 1.30045 D33 0.21504 -0.01850 0.01222 -0.24956 -0.22801 -0.01296 Item Value Threshold Converged? Maximum Force 0.101365 0.000450 NO RMS Force 0.017799 0.000300 NO Maximum Displacement 0.196270 0.001800 NO RMS Displacement 0.058744 0.001200 NO Predicted change in Energy=-3.565833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356273 1.219976 -0.213367 2 1 0 -3.464461 1.237565 -0.106433 3 6 0 -1.668175 0.087683 -0.003107 4 1 0 -2.154288 -0.875091 0.215479 5 6 0 -0.246245 0.054134 -0.061653 6 1 0 0.206325 -0.955116 -0.025133 7 6 0 0.468805 1.180444 -0.127546 8 1 0 1.563556 1.210412 -0.203593 9 6 0 -0.170637 2.496293 -0.034685 10 1 0 -0.379521 2.550828 1.082496 11 1 0 0.315496 3.443549 -0.136736 12 6 0 -1.798910 2.471321 -0.614150 13 1 0 -1.062193 2.478192 -1.692860 14 1 0 -2.261998 3.325432 -1.018267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113474 0.000000 3 C 1.341557 2.135310 0.000000 4 H 2.148025 2.506690 1.100463 0.000000 5 C 2.415455 3.429203 1.423531 2.140302 0.000000 6 H 3.366507 4.276579 2.145150 2.374193 1.106680 7 C 2.826658 3.933737 2.403393 3.350151 1.335744 8 H 3.919853 5.029029 3.427070 4.283377 2.152326 9 C 2.537305 3.526871 2.836374 3.919653 2.443478 10 H 2.712560 3.557397 2.984334 3.954547 2.749604 11 H 3.476852 4.376684 3.900596 4.987439 3.436470 12 C 1.427286 2.134008 2.464182 3.465985 2.925545 13 H 2.333806 3.134772 2.989484 4.009855 3.033589 14 H 2.256036 2.576150 3.444735 4.379284 3.959768 6 7 8 9 10 6 H 0.000000 7 C 2.154066 0.000000 8 H 2.561921 1.097799 0.000000 9 C 3.471947 1.465936 2.165513 0.000000 10 H 3.723131 2.015394 2.688176 1.137850 0.000000 11 H 4.401435 2.268311 2.559106 1.069596 1.663288 12 C 4.013524 2.654369 3.614502 1.728489 2.213503 13 H 4.022195 2.545253 3.274101 1.882748 2.859007 14 H 5.040043 3.584919 4.446557 2.455340 2.925225 11 12 13 14 11 H 0.000000 12 C 2.375682 0.000000 13 H 2.291608 1.306298 0.000000 14 H 2.726633 1.052268 1.616300 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 0.914520 1.066347 0.090119 2 1 0 1.675510 1.851830 0.299247 3 6 0 -0.392601 1.368154 0.078971 4 1 0 -0.770107 2.393929 0.206616 5 6 0 -1.389528 0.370351 -0.113291 6 1 0 -2.419027 0.749976 -0.257362 7 6 0 -1.079849 -0.928768 -0.088770 8 1 0 -1.803070 -1.736795 -0.259670 9 6 0 0.273751 -1.384005 0.242128 10 1 0 0.275341 -1.237971 1.370567 11 1 0 0.621414 -2.395412 0.227286 12 6 0 1.475558 -0.217088 -0.184062 13 1 0 1.146152 -0.783112 -1.314338 14 1 0 2.462688 -0.492393 -0.422912 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1633855 4.9229035 2.6709110 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 132.9899640635 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991979 0.001306 -0.001824 -0.126385 Ang= 14.52 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(RPM6) = 0.115762223947 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0059 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 -0.040039301 -0.006113308 0.000243010 2 1 0.007016873 -0.002997487 -0.001128646 3 6 -0.027212099 -0.011739398 0.003829080 4 1 -0.001589886 0.006579877 0.001039880 5 6 0.028038430 -0.019343489 -0.001797648 6 1 0.001011033 0.008378552 -0.001993712 7 6 0.024336467 0.002628924 -0.017516055 8 1 -0.003780898 -0.003315739 0.002005657 9 6 -0.077764459 0.018643517 0.047608894 10 1 -0.000088691 0.005304605 0.000865935 11 1 0.006604901 0.001408245 -0.019062231 12 6 0.142698760 0.003247764 -0.062637850 13 1 -0.047226832 -0.017147173 0.026344823 14 1 -0.012004298 0.014465110 0.022198864 ------------------------------------------------------------------- Cartesian Forces: Max 0.142698760 RMS 0.031726112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048479783 RMS 0.012448899 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.53D-02 DEPred=-3.57D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.4270D+00 1.8018D+00 Trust test= 1.27D+00 RLast= 6.01D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00710 0.00773 0.01073 0.01471 Eigenvalues --- 0.01603 0.01832 0.02437 0.02704 0.02984 Eigenvalues --- 0.03458 0.04418 0.04965 0.06765 0.09639 Eigenvalues --- 0.10568 0.10857 0.11232 0.11617 0.13364 Eigenvalues --- 0.15012 0.15873 0.22633 0.25548 0.27065 Eigenvalues --- 0.27663 0.28346 0.28584 0.28978 0.31295 Eigenvalues --- 0.40451 0.44197 0.57134 0.59429 0.64346 Eigenvalues --- 0.73389 RFO step: Lambda=-5.67103684D-02 EMin= 4.63488911D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09710450 RMS(Int)= 0.08188597 Iteration 2 RMS(Cart)= 0.05628008 RMS(Int)= 0.02998195 Iteration 3 RMS(Cart)= 0.01783735 RMS(Int)= 0.02589664 Iteration 4 RMS(Cart)= 0.00019086 RMS(Int)= 0.02589619 Iteration 5 RMS(Cart)= 0.00000543 RMS(Int)= 0.02589618 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.02589618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10416 -0.00714 -0.00962 -0.03513 -0.04475 2.05941 R2 2.53518 0.00657 -0.02115 0.01274 -0.00866 2.52652 R3 2.69718 0.02352 0.04640 0.08097 0.13244 2.82962 R4 2.07957 -0.00485 -0.01501 -0.01078 -0.02579 2.05379 R5 2.69008 0.03358 0.25120 -0.13013 0.11434 2.80442 R6 2.09132 -0.00729 -0.02088 -0.01935 -0.04023 2.05109 R7 2.52419 0.01245 0.00040 0.02659 0.01718 2.54137 R8 2.07454 -0.00400 -0.00453 -0.01289 -0.01742 2.05712 R9 2.77022 0.01959 0.02386 0.04670 0.06596 2.83617 R10 2.15022 0.00112 -0.05012 0.05998 0.00986 2.16008 R11 2.02124 0.00607 0.00409 0.01570 0.01979 2.04103 R12 3.26637 -0.04827 -0.26503 -0.20046 -0.45016 2.81621 R13 2.46855 -0.04848 -0.16180 -0.18216 -0.34396 2.12459 R14 1.98850 0.00850 0.01465 0.04329 0.05794 2.04644 A1 2.10454 0.00138 0.00639 0.03790 0.03964 2.14418 A2 1.98424 0.00687 0.01919 0.04603 0.06144 2.04568 A3 2.19406 -0.00821 -0.02588 -0.08378 -0.10112 2.09294 A4 2.14477 -0.00057 0.04145 -0.02799 0.01569 2.16046 A5 2.12443 -0.00772 -0.07505 0.00274 -0.07624 2.04818 A6 2.01395 0.00832 0.03362 0.02520 0.06051 2.07445 A7 2.01376 0.00720 0.03542 0.01398 0.05482 2.06858 A8 2.11399 -0.00518 -0.07193 0.02353 -0.05961 2.05438 A9 2.15518 -0.00203 0.03677 -0.03770 0.00495 2.16013 A10 2.16551 -0.00364 -0.00580 -0.02339 -0.02660 2.13891 A11 2.11794 0.00074 0.01210 0.00600 0.01237 2.13031 A12 1.99860 0.00296 -0.00708 0.01757 0.01380 2.01240 A13 1.75717 0.00894 0.04153 0.07091 0.11755 1.87472 A14 2.20266 -0.00720 0.01606 -0.08438 -0.14693 2.05574 A15 1.95703 0.00025 -0.04303 -0.06024 -0.14292 1.81411 A16 1.70587 0.00203 0.06176 -0.01068 0.06968 1.77555 A17 1.72836 0.00251 0.30924 0.03492 0.34964 2.07800 A18 1.99211 -0.00033 -0.14420 0.09655 -0.11247 1.87964 A19 1.86126 0.01444 0.01436 0.08125 0.03995 1.90121 A20 2.04511 -0.00997 0.08269 -0.13330 -0.08887 1.95624 A21 2.27524 -0.00826 0.07273 -0.08718 -0.09981 2.17543 A22 1.31345 0.02182 0.24633 0.11021 0.38483 1.69828 A23 2.13128 -0.00883 -0.11551 -0.01064 -0.17673 1.95454 A24 1.49752 0.00288 0.02767 0.11519 0.21309 1.71061 D1 0.07091 0.00042 0.00882 0.00280 -0.00047 0.07043 D2 -3.08094 0.00342 0.01139 -0.00365 -0.00478 -3.08572 D3 -3.04059 -0.00141 0.02347 -0.00473 0.00005 -3.04054 D4 0.09075 0.00159 0.02605 -0.01118 -0.00426 0.08649 D5 2.69166 -0.01321 -0.24318 -0.05826 -0.31112 2.38054 D6 -2.16639 0.01641 0.05726 0.07649 0.12273 -2.04366 D7 -0.26104 0.00322 0.23615 0.03904 0.26972 0.00868 D8 -0.47823 -0.01156 -0.25705 -0.05111 -0.31175 -0.78998 D9 0.94691 0.01807 0.04339 0.08364 0.12210 1.06901 D10 2.85226 0.00488 0.22228 0.04618 0.26909 3.12135 D11 -2.98628 -0.00132 0.10536 0.00881 0.10169 -2.88459 D12 0.17860 -0.00098 0.09401 0.01830 0.09330 0.27190 D13 0.14577 0.00143 0.10786 0.00253 0.09741 0.24319 D14 -2.97253 0.00176 0.09651 0.01202 0.08902 -2.88351 D15 -3.10953 -0.00076 0.02880 -0.00795 0.01915 -3.09038 D16 0.08626 -0.00226 0.04930 -0.01291 0.02790 0.11417 D17 0.05729 -0.00052 0.01673 0.00154 0.00966 0.06695 D18 -3.03011 -0.00201 0.03724 -0.00342 0.01842 -3.01169 D19 1.32686 0.00186 0.07095 0.03734 0.11432 1.44119 D20 -3.07259 0.00881 0.19101 0.04548 0.21960 -2.85299 D21 -0.49564 -0.00522 -0.28142 -0.01696 -0.28044 -0.77608 D22 -1.76540 0.00068 0.08964 0.03400 0.12368 -1.64171 D23 0.11833 0.00764 0.20970 0.04214 0.22896 0.34729 D24 2.69529 -0.00639 -0.26273 -0.02030 -0.27108 2.42421 D25 0.64967 0.01218 0.36343 0.05014 0.39544 1.04510 D26 -1.34826 0.02036 0.23329 0.18020 0.36174 -0.98651 D27 -2.66167 -0.00280 -0.07386 -0.04863 -0.10034 -2.76201 D28 -1.19156 0.00098 0.18625 -0.02844 0.15298 -1.03858 D29 3.09370 0.00915 0.05611 0.10162 0.11928 -3.07020 D30 1.78029 -0.01401 -0.25104 -0.12722 -0.34280 1.43748 D31 -2.98481 -0.00246 -0.01873 -0.05921 -0.05962 -3.04443 D32 1.30045 0.00571 -0.14887 0.07085 -0.09332 1.20713 D33 -0.01296 -0.01745 -0.45602 -0.15799 -0.55540 -0.56836 Item Value Threshold Converged? Maximum Force 0.048480 0.000450 NO RMS Force 0.012449 0.000300 NO Maximum Displacement 0.521423 0.001800 NO RMS Displacement 0.143105 0.001200 NO Predicted change in Energy=-8.927480D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343957 1.205942 -0.221101 2 1 0 -3.420328 1.327916 -0.101966 3 6 0 -1.714944 0.049362 0.011639 4 1 0 -2.224865 -0.873644 0.274718 5 6 0 -0.236670 0.038914 -0.118613 6 1 0 0.271801 -0.918303 -0.175725 7 6 0 0.397432 1.224654 -0.141319 8 1 0 1.473615 1.310757 -0.280700 9 6 0 -0.323180 2.518197 0.103595 10 1 0 -0.406062 2.654621 1.235461 11 1 0 0.169312 3.432752 -0.192355 12 6 0 -1.569633 2.393238 -0.703660 13 1 0 -1.078267 2.202267 -1.696687 14 1 0 -2.002774 3.358949 -0.932839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089792 0.000000 3 C 1.336976 2.134466 0.000000 4 H 2.141191 2.533355 1.086817 0.000000 5 C 2.411040 3.434746 1.484037 2.222699 0.000000 6 H 3.369965 4.322356 2.217799 2.537368 1.085389 7 C 2.742614 3.819359 2.422156 3.384137 1.344834 8 H 3.819475 4.897236 3.441436 4.331149 2.137506 9 C 2.431251 3.324357 2.835597 3.892335 2.490723 10 H 2.824125 3.554527 3.162007 4.084082 2.950276 11 H 3.357980 4.162213 3.878062 4.949272 3.418830 12 C 1.497369 2.218563 2.454898 3.472617 2.768015 13 H 2.184488 2.965278 2.821123 3.829145 2.806901 14 H 2.293124 2.612452 3.453730 4.407081 3.847690 6 7 8 9 10 6 H 0.000000 7 C 2.146911 0.000000 8 H 2.534577 1.088581 0.000000 9 C 3.498793 1.500839 2.198651 0.000000 10 H 3.900862 2.141478 2.763675 1.143067 0.000000 11 H 4.352294 2.220438 2.492364 1.080068 1.724877 12 C 3.825689 2.356090 3.257609 1.490275 2.276490 13 H 3.724777 2.356393 3.051542 1.977621 3.042035 14 H 4.903243 3.307977 4.087255 2.145250 2.783360 11 12 13 14 11 H 0.000000 12 C 2.089485 0.000000 13 H 2.309451 1.124284 0.000000 14 H 2.296022 1.082928 1.666161 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 -0.459253 1.313357 0.079796 2 1 0 -0.641754 2.363758 0.305621 3 6 0 -1.418726 0.383581 0.129104 4 1 0 -2.463212 0.603253 0.333957 5 6 0 -1.020078 -1.022064 -0.130910 6 1 0 -1.797055 -1.751574 -0.336315 7 6 0 0.290358 -1.319979 -0.080073 8 1 0 0.674132 -2.313912 -0.303284 9 6 0 1.317634 -0.321096 0.366532 10 1 0 1.333901 -0.334827 1.509400 11 1 0 2.351999 -0.522508 0.129743 12 6 0 0.927945 0.933620 -0.336852 13 1 0 0.957999 0.525667 -1.384080 14 1 0 1.756711 1.625620 -0.420619 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3891764 4.9882082 2.8334699 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.2091622169 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.866846 0.009163 -0.013652 -0.498305 Ang= 59.81 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(RPM6) = 0.534552607324E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0027 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 -0.020627724 0.013014621 -0.008012864 2 1 0.001683071 0.000251952 -0.001555371 3 6 0.015466408 -0.008618483 -0.000133411 4 1 0.002327706 0.001832782 0.001484294 5 6 -0.011238378 0.001205709 0.002818090 6 1 -0.001410826 0.001362828 -0.002162286 7 6 0.023920818 -0.005375587 0.008223292 8 1 -0.000057865 -0.001638643 0.000948023 9 6 0.019776644 0.001350907 0.038091748 10 1 -0.007321573 -0.003293125 -0.014405839 11 1 0.016272505 0.007284760 -0.003532182 12 6 -0.004058198 -0.001634110 -0.016127964 13 1 -0.015097062 -0.008214908 -0.015030264 14 1 -0.019635528 0.002471298 0.009394734 ------------------------------------------------------------------- Cartesian Forces: Max 0.038091748 RMS 0.011476839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048048723 RMS 0.008838678 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.23D-02 DEPred=-8.93D-02 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 1.52D+00 DXNew= 2.4000D+00 4.5487D+00 Trust test= 6.98D-01 RLast= 1.52D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00707 0.00778 0.01039 0.01422 Eigenvalues --- 0.01618 0.01874 0.02010 0.02451 0.02679 Eigenvalues --- 0.02997 0.03592 0.04449 0.05267 0.09558 Eigenvalues --- 0.09600 0.10624 0.10971 0.11226 0.11963 Eigenvalues --- 0.14790 0.16111 0.21210 0.26020 0.27135 Eigenvalues --- 0.27879 0.28255 0.28697 0.28958 0.32947 Eigenvalues --- 0.40139 0.43964 0.56462 0.59327 0.64035 Eigenvalues --- 0.72199 RFO step: Lambda=-2.29111734D-02 EMin= 4.92250883D-03 Quartic linear search produced a step of -0.07890. Iteration 1 RMS(Cart)= 0.07520958 RMS(Int)= 0.00523155 Iteration 2 RMS(Cart)= 0.00433152 RMS(Int)= 0.00224041 Iteration 3 RMS(Cart)= 0.00002599 RMS(Int)= 0.00224025 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00224025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00180 0.00353 -0.01605 -0.01252 2.04688 R2 2.52652 0.01413 0.00068 0.01863 0.01998 2.54650 R3 2.82962 -0.00497 -0.01045 0.00709 -0.00346 2.82616 R4 2.05379 -0.00229 0.00203 -0.00961 -0.00758 2.04621 R5 2.80442 -0.00221 -0.00902 0.02289 0.01466 2.81908 R6 2.05109 -0.00175 0.00317 -0.00808 -0.00491 2.04618 R7 2.54137 0.00334 -0.00136 0.00332 0.00220 2.54357 R8 2.05712 -0.00031 0.00137 -0.01253 -0.01116 2.04596 R9 2.83617 0.00988 -0.00520 0.02610 0.02039 2.85657 R10 2.16008 -0.01413 -0.00078 -0.08237 -0.08315 2.07694 R11 2.04103 0.01456 -0.00156 0.03954 0.03797 2.07901 R12 2.81621 0.04805 0.03552 0.08760 0.12216 2.93837 R13 2.12459 0.00807 0.02714 -0.04455 -0.01741 2.10718 R14 2.04644 0.00807 -0.00457 0.01842 0.01385 2.06028 A1 2.14418 0.00408 -0.00313 0.00231 -0.00062 2.14356 A2 2.04568 0.00196 -0.00485 0.01910 0.01446 2.06014 A3 2.09294 -0.00602 0.00798 -0.02093 -0.01351 2.07943 A4 2.16046 -0.00380 -0.00124 -0.01171 -0.01325 2.14721 A5 2.04818 0.01007 0.00602 0.03137 0.03778 2.08597 A6 2.07445 -0.00621 -0.00477 -0.01938 -0.02447 2.04998 A7 2.06858 -0.00435 -0.00433 -0.01103 -0.01546 2.05312 A8 2.05438 0.00773 0.00470 0.02329 0.02823 2.08261 A9 2.16013 -0.00341 -0.00039 -0.01232 -0.01286 2.14727 A10 2.13891 0.00351 0.00210 0.00663 0.00924 2.14815 A11 2.13031 -0.01023 -0.00098 -0.03341 -0.03551 2.09480 A12 2.01240 0.00678 -0.00109 0.02767 0.02704 2.03945 A13 1.87472 0.00071 -0.00928 -0.04047 -0.05108 1.82363 A14 2.05574 -0.00790 0.01159 -0.11324 -0.10054 1.95519 A15 1.81411 0.00643 0.01128 0.04555 0.05908 1.87320 A16 1.77555 0.00261 -0.00550 0.03257 0.02295 1.79850 A17 2.07800 -0.01185 -0.02759 -0.01821 -0.04495 2.03305 A18 1.87964 0.00822 0.00887 0.08024 0.09647 1.97610 A19 1.90121 -0.00521 -0.00315 0.00486 0.00315 1.90436 A20 1.95624 -0.00892 0.00701 -0.08997 -0.08073 1.87551 A21 2.17543 -0.00998 0.00788 -0.14711 -0.13326 2.04218 A22 1.69828 0.01549 -0.03036 0.03912 0.00560 1.70388 A23 1.95454 0.01198 0.01394 0.04223 0.05556 2.01010 A24 1.71061 0.00290 -0.01681 0.20640 0.18195 1.89256 D1 0.07043 0.00315 0.00004 -0.00601 -0.00573 0.06470 D2 -3.08572 0.00780 0.00038 0.01695 0.01713 -3.06859 D3 -3.04054 0.00225 0.00000 -0.02552 -0.02480 -3.06534 D4 0.08649 0.00689 0.00034 -0.00256 -0.00194 0.08456 D5 2.38054 0.00134 0.02455 0.02238 0.04779 2.42832 D6 -2.04366 0.01263 -0.00968 0.02810 0.01868 -2.02498 D7 0.00868 -0.00013 -0.02128 0.12092 0.09857 0.10725 D8 -0.78998 0.00224 0.02460 0.04057 0.06571 -0.72427 D9 1.06901 0.01353 -0.00963 0.04628 0.03661 1.10561 D10 3.12135 0.00077 -0.02123 0.13911 0.11649 -3.04534 D11 -2.88459 -0.00087 -0.00802 0.01291 0.00593 -2.87866 D12 0.27190 0.00147 -0.00736 0.01757 0.01119 0.28309 D13 0.24319 0.00355 -0.00769 0.03474 0.02759 0.27078 D14 -2.88351 0.00589 -0.00702 0.03940 0.03285 -2.85066 D15 -3.09038 -0.00247 -0.00151 -0.02561 -0.02653 -3.11691 D16 0.11417 -0.00391 -0.00220 -0.04433 -0.04547 0.06870 D17 0.06695 0.00000 -0.00076 -0.02072 -0.02097 0.04598 D18 -3.01169 -0.00143 -0.00145 -0.03944 -0.03991 -3.05159 D19 1.44119 -0.00191 -0.00902 0.04589 0.03462 1.47581 D20 -2.85299 -0.00265 -0.01733 -0.00712 -0.01958 -2.87257 D21 -0.77608 0.00799 0.02213 0.06316 0.08294 -0.69314 D22 -1.64171 -0.00319 -0.00976 0.02897 0.01726 -1.62445 D23 0.34729 -0.00393 -0.01807 -0.02405 -0.03693 0.31036 D24 2.42421 0.00671 0.02139 0.04623 0.06558 2.48979 D25 1.04510 -0.00036 -0.03120 -0.03278 -0.06452 0.98058 D26 -0.98651 0.00419 -0.02854 0.04743 0.02079 -0.96572 D27 -2.76201 -0.00838 0.00792 -0.20577 -0.20295 -2.96496 D28 -1.03858 0.00081 -0.01207 -0.00507 -0.01640 -1.05498 D29 -3.07020 0.00536 -0.00941 0.07514 0.06892 -3.00128 D30 1.43748 -0.00721 0.02705 -0.17806 -0.15482 1.28267 D31 -3.04443 -0.00159 0.00470 -0.09726 -0.09141 -3.13584 D32 1.20713 0.00296 0.00736 -0.01704 -0.00609 1.20104 D33 -0.56836 -0.00961 0.04382 -0.27025 -0.22983 -0.79820 Item Value Threshold Converged? Maximum Force 0.048049 0.000450 NO RMS Force 0.008839 0.000300 NO Maximum Displacement 0.319997 0.001800 NO RMS Displacement 0.075379 0.001200 NO Predicted change in Energy=-1.558662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376116 1.221697 -0.259601 2 1 0 -3.449282 1.312614 -0.144301 3 6 0 -1.709686 0.076428 -0.014421 4 1 0 -2.204327 -0.847444 0.258087 5 6 0 -0.220842 0.058299 -0.106400 6 1 0 0.267782 -0.906869 -0.152660 7 6 0 0.453962 1.222923 -0.104734 8 1 0 1.531592 1.281611 -0.191103 9 6 0 -0.288296 2.526879 0.079060 10 1 0 -0.382971 2.638168 1.168373 11 1 0 0.324823 3.394455 -0.206869 12 6 0 -1.614931 2.421895 -0.725173 13 1 0 -1.168119 2.171192 -1.715571 14 1 0 -2.172109 3.353772 -0.824241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083165 0.000000 3 C 1.347547 2.138041 0.000000 4 H 2.139827 2.525407 1.082806 0.000000 5 C 2.454011 3.463750 1.491792 2.210753 0.000000 6 H 3.395942 4.329288 2.212772 2.506704 1.082793 7 C 2.834312 3.904474 2.450302 3.388887 1.345999 8 H 3.908768 4.981191 3.462596 4.323394 2.138854 9 C 2.485394 3.393547 2.834396 3.884492 2.476456 10 H 2.831630 3.589216 3.117963 4.036762 2.882197 11 H 3.466803 4.310666 3.896866 4.960493 3.381979 12 C 1.495538 2.220982 2.452624 3.464501 2.812997 13 H 2.116753 2.899957 2.752316 3.752495 2.819767 14 H 2.214990 2.501962 3.407437 4.338512 3.896522 6 7 8 9 10 6 H 0.000000 7 C 2.138451 0.000000 8 H 2.527477 1.082678 0.000000 9 C 3.486193 1.511631 2.221638 0.000000 10 H 3.838736 2.079465 2.711821 1.099068 0.000000 11 H 4.302044 2.177765 2.433239 1.100163 1.721694 12 C 3.866917 2.470384 3.389113 1.554919 2.269365 13 H 3.738844 2.474905 3.225492 2.030099 3.025171 14 H 4.955517 3.457521 4.290934 2.246877 2.771933 11 12 13 14 11 H 0.000000 12 C 2.230954 0.000000 13 H 2.449782 1.115070 0.000000 14 H 2.572444 1.090255 1.789123 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 -0.818430 1.170197 0.083794 2 1 0 -1.307473 2.105887 0.325800 3 6 0 -1.453201 -0.017749 0.125426 4 1 0 -2.508723 -0.115432 0.346338 5 6 0 -0.685364 -1.270756 -0.131173 6 1 0 -1.249090 -2.171836 -0.337834 7 6 0 0.659156 -1.243318 -0.074347 8 1 0 1.276773 -2.110390 -0.271647 9 6 0 1.373209 0.025012 0.333691 10 1 0 1.377582 -0.003240 1.432387 11 1 0 2.443380 -0.004243 0.080239 12 6 0 0.619086 1.213845 -0.326421 13 1 0 0.676810 0.858073 -1.381635 14 1 0 1.124011 2.177807 -0.259461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1213355 5.0406734 2.7517641 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.4846287592 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990163 -0.006739 -0.003013 -0.139721 Ang= -16.09 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(RPM6) = 0.417014833891E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0021 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 -0.001282683 -0.004483704 0.002424470 2 1 -0.000692355 0.000280455 -0.001963071 3 6 0.012928324 0.002666515 -0.001207594 4 1 0.000787229 -0.000332674 0.001106802 5 6 -0.013834359 0.004186162 0.001680480 6 1 -0.000884618 -0.000683915 -0.001459431 7 6 -0.000367715 -0.005100722 0.000600106 8 1 0.000812292 -0.000053686 0.000995214 9 6 0.004062891 -0.002482457 0.002227082 10 1 -0.010398208 0.003991465 0.005173812 11 1 -0.002202494 0.001237842 -0.005565451 12 6 0.024831729 -0.002345487 0.004451613 13 1 -0.012090651 0.003112697 -0.013700976 14 1 -0.001669381 0.000007509 0.005236944 ------------------------------------------------------------------- Cartesian Forces: Max 0.024831729 RMS 0.006333081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013893452 RMS 0.003852748 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.18D-02 DEPred=-1.56D-02 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-01 DXNew= 4.0363D+00 1.6686D+00 Trust test= 7.54D-01 RLast= 5.56D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00698 0.00775 0.01056 0.01415 Eigenvalues --- 0.01541 0.01809 0.02243 0.02498 0.02730 Eigenvalues --- 0.03111 0.04067 0.04614 0.05534 0.09603 Eigenvalues --- 0.09937 0.10650 0.11009 0.11263 0.12139 Eigenvalues --- 0.14919 0.17074 0.21355 0.26079 0.27043 Eigenvalues --- 0.27621 0.28270 0.28715 0.28956 0.31085 Eigenvalues --- 0.40627 0.43646 0.56161 0.57277 0.62616 Eigenvalues --- 0.72810 RFO step: Lambda=-7.98252954D-03 EMin= 4.76080637D-03 Quartic linear search produced a step of -0.00238. Iteration 1 RMS(Cart)= 0.05256640 RMS(Int)= 0.00792301 Iteration 2 RMS(Cart)= 0.00585480 RMS(Int)= 0.00296906 Iteration 3 RMS(Cart)= 0.00006785 RMS(Int)= 0.00296790 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00296790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04688 0.00050 0.00003 0.00569 0.00572 2.05260 R2 2.54650 -0.00296 -0.00005 -0.01187 -0.01247 2.53403 R3 2.82616 0.00200 0.00001 0.00435 0.00577 2.83193 R4 2.04621 0.00020 0.00002 0.01005 0.01007 2.05628 R5 2.81908 -0.01389 -0.00003 -0.05419 -0.05610 2.76298 R6 2.04618 0.00027 0.00001 0.01125 0.01126 2.05745 R7 2.54357 -0.00141 -0.00001 -0.01177 -0.01283 2.53074 R8 2.04596 0.00073 0.00003 0.00617 0.00620 2.05217 R9 2.85657 0.00231 -0.00005 -0.01725 -0.01645 2.84012 R10 2.07694 0.00643 0.00020 0.03046 0.03066 2.10759 R11 2.07901 0.00120 -0.00009 0.00299 0.00290 2.08190 R12 2.93837 -0.00647 -0.00029 0.05438 0.05504 2.99341 R13 2.10718 0.00662 0.00004 0.02999 0.03003 2.13721 R14 2.06028 0.00038 -0.00003 -0.00730 -0.00733 2.05295 A1 2.14356 0.00116 0.00000 0.01427 0.01279 2.15635 A2 2.06014 -0.00055 -0.00003 -0.01874 -0.02030 2.03984 A3 2.07943 -0.00060 0.00003 0.00437 0.00737 2.08680 A4 2.14721 0.00024 0.00003 0.00938 0.00952 2.15672 A5 2.08597 0.00140 -0.00009 0.00674 0.00610 2.09207 A6 2.04998 -0.00165 0.00006 -0.01631 -0.01616 2.03382 A7 2.05312 -0.00207 0.00004 -0.01606 -0.01538 2.03774 A8 2.08261 0.00195 -0.00007 0.00614 0.00476 2.08737 A9 2.14727 0.00010 0.00003 0.01004 0.01072 2.15799 A10 2.14815 0.00081 -0.00002 0.00347 0.00273 2.15088 A11 2.09480 -0.00177 0.00008 -0.00410 -0.00264 2.09217 A12 2.03945 0.00098 -0.00006 0.00116 0.00036 2.03981 A13 1.82363 0.00502 0.00012 0.04437 0.04454 1.86817 A14 1.95519 0.00255 0.00024 0.00054 -0.00436 1.95083 A15 1.87320 -0.00029 -0.00014 -0.00106 -0.00051 1.87268 A16 1.79850 0.00350 -0.00005 0.07058 0.07030 1.86880 A17 2.03305 -0.00706 0.00011 0.00334 0.00254 2.03559 A18 1.97610 -0.00290 -0.00023 -0.10531 -0.10656 1.86954 A19 1.90436 -0.00233 -0.00001 -0.04322 -0.04605 1.85832 A20 1.87551 -0.00338 0.00019 0.03274 0.03327 1.90878 A21 2.04218 0.00008 0.00032 0.00562 -0.01235 2.02983 A22 1.70388 0.01357 -0.00001 0.07914 0.08049 1.78438 A23 2.01010 -0.00197 -0.00013 -0.14628 -0.15147 1.85864 A24 1.89256 -0.00390 -0.00043 0.10405 0.10796 2.00053 D1 0.06470 0.00062 0.00001 -0.01624 -0.01595 0.04875 D2 -3.06859 0.00267 -0.00004 0.01221 0.01339 -3.05520 D3 -3.06534 0.00055 0.00006 -0.00522 -0.00515 -3.07049 D4 0.08456 0.00260 0.00000 0.02322 0.02419 0.10875 D5 2.42832 -0.00377 -0.00011 -0.02256 -0.02200 2.40632 D6 -2.02498 0.00920 -0.00004 0.06390 0.06394 -1.96104 D7 0.10725 0.00142 -0.00023 0.23118 0.23176 0.33901 D8 -0.72427 -0.00370 -0.00016 -0.03284 -0.03188 -0.75615 D9 1.10561 0.00928 -0.00009 0.05363 0.05406 1.15967 D10 -3.04534 0.00149 -0.00028 0.22091 0.22187 -2.82347 D11 -2.87866 -0.00099 -0.00001 0.03183 0.03146 -2.84720 D12 0.28309 0.00025 -0.00003 0.02515 0.02478 0.30787 D13 0.27078 0.00094 -0.00007 0.05859 0.05867 0.32945 D14 -2.85066 0.00218 -0.00008 0.05192 0.05199 -2.79866 D15 -3.11691 -0.00246 0.00006 -0.01491 -0.01458 -3.13149 D16 0.06870 -0.00282 0.00011 -0.02987 -0.03003 0.03867 D17 0.04598 -0.00113 0.00005 -0.02165 -0.02142 0.02456 D18 -3.05159 -0.00149 0.00009 -0.03660 -0.03687 -3.08846 D19 1.47581 -0.00477 -0.00008 0.02794 0.02855 1.50435 D20 -2.87257 0.00306 0.00005 0.13373 0.13478 -2.73779 D21 -0.69314 0.00087 -0.00020 0.00003 0.00001 -0.69312 D22 -1.62445 -0.00511 -0.00004 0.01383 0.01400 -1.61045 D23 0.31036 0.00272 0.00009 0.11961 0.12023 0.43059 D24 2.48979 0.00053 -0.00016 -0.01409 -0.01453 2.47526 D25 0.98058 0.00053 0.00015 0.01990 0.01700 0.99758 D26 -0.96572 -0.00089 -0.00005 -0.03747 -0.03869 -1.00441 D27 -2.96496 -0.00349 0.00048 -0.15124 -0.14405 -3.10901 D28 -1.05498 -0.00140 0.00004 -0.03758 -0.04122 -1.09620 D29 -3.00128 -0.00282 -0.00016 -0.09496 -0.09690 -3.09818 D30 1.28267 -0.00542 0.00037 -0.20873 -0.20227 1.08040 D31 -3.13584 0.00164 0.00022 -0.05053 -0.05256 3.09478 D32 1.20104 0.00022 0.00001 -0.10790 -0.10825 1.09279 D33 -0.79820 -0.00238 0.00055 -0.22168 -0.21361 -1.01181 Item Value Threshold Converged? Maximum Force 0.013893 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.281391 0.001800 NO RMS Displacement 0.055901 0.001200 NO Predicted change in Energy=-5.483657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357207 1.212522 -0.276947 2 1 0 -3.432407 1.314557 -0.161432 3 6 0 -1.688859 0.078183 -0.022519 4 1 0 -2.170952 -0.849486 0.279234 5 6 0 -0.228960 0.060086 -0.100716 6 1 0 0.246198 -0.917228 -0.167543 7 6 0 0.449336 1.214451 -0.071790 8 1 0 1.532004 1.270384 -0.135092 9 6 0 -0.289646 2.513027 0.090693 10 1 0 -0.420232 2.679925 1.185665 11 1 0 0.290089 3.364741 -0.299464 12 6 0 -1.612400 2.413709 -0.775130 13 1 0 -1.206665 2.201119 -1.809179 14 1 0 -2.118818 3.369633 -0.675335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086190 0.000000 3 C 1.340950 2.141933 0.000000 4 H 2.143806 2.543332 1.088135 0.000000 5 C 2.426644 3.440851 1.462103 2.177847 0.000000 6 H 3.365341 4.302678 2.180899 2.459027 1.088754 7 C 2.814032 3.884068 2.421861 3.353947 1.339208 8 H 3.892228 4.964678 3.436274 4.286887 2.137054 9 C 2.470077 3.372957 2.810530 3.857635 2.461145 10 H 2.836262 3.571009 3.136589 4.042695 2.924879 11 H 3.411852 4.251974 3.846349 4.914400 3.351068 12 C 1.498591 2.212958 2.454985 3.474493 2.812166 13 H 2.156109 2.907746 2.816296 3.820668 2.908396 14 H 2.206507 2.492579 3.382998 4.326070 3.854199 6 7 8 9 10 6 H 0.000000 7 C 2.143476 0.000000 8 H 2.537715 1.085959 0.000000 9 C 3.481446 1.502928 2.216653 0.000000 10 H 3.900617 2.117771 2.746349 1.115290 0.000000 11 H 4.284226 2.168166 2.440431 1.101695 1.783013 12 C 3.862472 2.486697 3.406482 1.584043 2.310163 13 H 3.811806 2.595067 3.342026 2.132539 3.133181 14 H 4.922228 3.406536 4.245846 2.160195 2.612320 11 12 13 14 11 H 0.000000 12 C 2.179492 0.000000 13 H 2.423536 1.130961 0.000000 14 H 2.438059 1.086374 1.866293 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 -0.320384 1.376277 0.088536 2 1 0 -0.412356 2.426790 0.348867 3 6 0 -1.344624 0.511517 0.124186 4 1 0 -2.364450 0.796696 0.374516 5 6 0 -1.108943 -0.907475 -0.137853 6 1 0 -1.981525 -1.513359 -0.376369 7 6 0 0.135360 -1.396592 -0.060686 8 1 0 0.378690 -2.437463 -0.252219 9 6 0 1.269716 -0.496809 0.342327 10 1 0 1.308702 -0.499343 1.456932 11 1 0 2.239771 -0.876583 -0.016138 12 6 0 1.030543 0.904439 -0.356594 13 1 0 0.987388 0.622230 -1.450929 14 1 0 1.873772 1.532888 -0.084154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1148666 5.0852931 2.7806379 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.5851546016 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981553 -0.002761 -0.000220 0.191168 Ang= -22.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398279330211E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009727385 0.003684974 -0.005746791 2 1 0.000290388 -0.001165832 -0.001598536 3 6 -0.003569818 -0.005391096 0.003602521 4 1 -0.001037529 0.001391754 0.000226995 5 6 0.002192139 -0.007540226 -0.000839225 6 1 0.000750041 0.001503391 -0.000757496 7 6 0.007563533 0.001578054 0.002091056 8 1 -0.000273847 -0.000192479 0.001111472 9 6 -0.002209162 0.000166354 -0.011731133 10 1 -0.007446517 0.001754713 -0.007105851 11 1 0.001985127 0.001350774 0.002003690 12 6 0.033498986 -0.005023599 0.021524276 13 1 -0.013811211 0.007169195 0.003581782 14 1 -0.008204744 0.000714023 -0.006362760 ------------------------------------------------------------------- Cartesian Forces: Max 0.033498986 RMS 0.007821805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011370797 RMS 0.003819343 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.87D-03 DEPred=-5.48D-03 R= 3.42D-01 Trust test= 3.42D-01 RLast= 6.04D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00715 0.00805 0.01240 0.01465 Eigenvalues --- 0.01597 0.01805 0.02366 0.02560 0.02749 Eigenvalues --- 0.03082 0.04004 0.04752 0.06359 0.09338 Eigenvalues --- 0.09512 0.10622 0.10955 0.11240 0.12093 Eigenvalues --- 0.14951 0.16374 0.23181 0.26065 0.27149 Eigenvalues --- 0.27661 0.28247 0.28773 0.28969 0.31464 Eigenvalues --- 0.39380 0.43447 0.47274 0.56675 0.62515 Eigenvalues --- 0.73999 RFO step: Lambda=-7.42018415D-03 EMin= 5.32912743D-03 Quartic linear search produced a step of -0.34537. Iteration 1 RMS(Cart)= 0.05907651 RMS(Int)= 0.00661080 Iteration 2 RMS(Cart)= 0.00572844 RMS(Int)= 0.00378578 Iteration 3 RMS(Cart)= 0.00005925 RMS(Int)= 0.00378540 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00378540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05260 -0.00057 -0.00197 -0.00728 -0.00925 2.04335 R2 2.53403 0.00506 0.00431 -0.01310 -0.00885 2.52518 R3 2.83193 0.00211 -0.00199 0.05660 0.05479 2.88672 R4 2.05628 -0.00066 -0.00348 0.00671 0.00323 2.05951 R5 2.76298 0.00793 0.01938 -0.01098 0.00831 2.77128 R6 2.05745 -0.00098 -0.00389 0.00295 -0.00094 2.05651 R7 2.53074 0.00779 0.00443 0.00437 0.00934 2.54007 R8 2.05217 -0.00035 -0.00214 0.00229 0.00015 2.05231 R9 2.84012 0.00491 0.00568 -0.01673 -0.01033 2.82979 R10 2.10759 -0.00584 -0.01059 0.09994 0.08935 2.19694 R11 2.08190 0.00138 -0.00100 0.00585 0.00485 2.08675 R12 2.99341 -0.01137 -0.01901 -0.05587 -0.07609 2.91731 R13 2.13721 -0.00958 -0.01037 -0.03814 -0.04851 2.08869 R14 2.05295 0.00387 0.00253 0.02687 0.02940 2.08235 A1 2.15635 -0.00004 -0.00442 0.03358 0.02942 2.18577 A2 2.03984 0.00117 0.00701 -0.00859 -0.00153 2.03831 A3 2.08680 -0.00112 -0.00254 -0.02552 -0.02861 2.05818 A4 2.15672 -0.00115 -0.00329 0.00207 -0.00073 2.15599 A5 2.09207 -0.00097 -0.00211 0.01044 0.00742 2.09949 A6 2.03382 0.00209 0.00558 -0.01236 -0.00635 2.02747 A7 2.03774 0.00172 0.00531 -0.02075 -0.01509 2.02265 A8 2.08737 -0.00072 -0.00164 0.02554 0.02297 2.11034 A9 2.15799 -0.00100 -0.00370 -0.00449 -0.00783 2.15016 A10 2.15088 0.00073 -0.00094 -0.00272 -0.00364 2.14724 A11 2.09217 -0.00173 0.00091 -0.00225 -0.00138 2.09079 A12 2.03981 0.00101 -0.00012 0.00473 0.00457 2.04438 A13 1.86817 0.00270 -0.01538 0.07827 0.06566 1.93383 A14 1.95083 -0.00057 0.00151 0.00924 0.01175 1.96258 A15 1.87268 0.00357 0.00018 0.02308 0.02123 1.89392 A16 1.86880 0.00070 -0.02428 0.04588 0.01751 1.88632 A17 2.03559 -0.00930 -0.00088 -0.07882 -0.08047 1.95513 A18 1.86954 0.00284 0.03680 -0.07678 -0.03909 1.83045 A19 1.85832 0.00518 0.01590 0.05708 0.07169 1.93001 A20 1.90878 -0.00330 -0.01149 -0.04421 -0.05888 1.84990 A21 2.02983 -0.00473 0.00427 -0.14277 -0.14904 1.88078 A22 1.78438 0.00529 -0.02780 0.02400 -0.00378 1.78060 A23 1.85864 0.00463 0.05231 0.15619 0.21575 2.07438 A24 2.00053 -0.00437 -0.03729 -0.01044 -0.06522 1.93531 D1 0.04875 -0.00087 0.00551 -0.06122 -0.05449 -0.00574 D2 -3.05520 -0.00004 -0.00462 -0.06588 -0.06808 -3.12328 D3 -3.07049 -0.00175 0.00178 -0.03180 -0.02899 -3.09949 D4 0.10875 -0.00092 -0.00836 -0.03645 -0.04259 0.06616 D5 2.40632 0.00068 0.00760 0.10208 0.10785 2.51417 D6 -1.96104 0.00777 -0.02208 0.13754 0.10871 -1.85233 D7 0.33901 -0.00608 -0.08004 -0.05103 -0.11851 0.22049 D8 -0.75615 0.00148 0.01101 0.07515 0.08496 -0.67120 D9 1.15967 0.00858 -0.01867 0.11061 0.08582 1.24549 D10 -2.82347 -0.00527 -0.07663 -0.07797 -0.14140 -2.96488 D11 -2.84720 -0.00185 -0.01086 0.00938 -0.00163 -2.84884 D12 0.30787 -0.00165 -0.00856 -0.01485 -0.02340 0.28447 D13 0.32945 -0.00101 -0.02026 0.00477 -0.01435 0.31510 D14 -2.79866 -0.00082 -0.01796 -0.01946 -0.03612 -2.83479 D15 -3.13149 -0.00189 0.00504 -0.01845 -0.01282 3.13888 D16 0.03867 -0.00250 0.01037 -0.00825 0.00214 0.04081 D17 0.02456 -0.00171 0.00740 -0.04433 -0.03618 -0.01162 D18 -3.08846 -0.00231 0.01273 -0.03413 -0.02123 -3.10970 D19 1.50435 -0.00324 -0.00986 0.02327 0.01392 1.51828 D20 -2.73779 -0.00108 -0.04655 0.13100 0.08598 -2.65182 D21 -0.69312 0.00422 0.00000 0.05717 0.05803 -0.63509 D22 -1.61045 -0.00381 -0.00484 0.03295 0.02813 -1.58232 D23 0.43059 -0.00164 -0.04152 0.14068 0.10019 0.53077 D24 2.47526 0.00365 0.00502 0.06684 0.07224 2.54750 D25 0.99758 -0.00187 -0.00587 -0.07425 -0.08181 0.91577 D26 -1.00441 -0.00240 0.01336 -0.05686 -0.04131 -1.04572 D27 -3.10901 -0.00194 0.04975 -0.12311 -0.07020 3.10397 D28 -1.09620 -0.00203 0.01424 -0.14185 -0.12855 -1.22475 D29 -3.09818 -0.00256 0.03347 -0.12446 -0.08806 3.09694 D30 1.08040 -0.00210 0.06986 -0.19071 -0.11694 0.96345 D31 3.09478 0.00090 0.01815 -0.09237 -0.07814 3.01664 D32 1.09279 0.00037 0.03739 -0.07498 -0.03764 1.05515 D33 -1.01181 0.00083 0.07378 -0.14123 -0.06653 -1.07834 Item Value Threshold Converged? Maximum Force 0.011371 0.000450 NO RMS Force 0.003819 0.000300 NO Maximum Displacement 0.243606 0.001800 NO RMS Displacement 0.059360 0.001200 NO Predicted change in Energy=-5.634853D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367804 1.207883 -0.272006 2 1 0 -3.443005 1.315305 -0.232006 3 6 0 -1.696409 0.077993 -0.030780 4 1 0 -2.177204 -0.861853 0.239931 5 6 0 -0.231361 0.060323 -0.093573 6 1 0 0.229196 -0.922790 -0.168923 7 6 0 0.474759 1.203771 -0.067888 8 1 0 1.559648 1.230601 -0.109973 9 6 0 -0.235622 2.513812 0.078896 10 1 0 -0.398129 2.771905 1.200750 11 1 0 0.317263 3.347904 -0.388007 12 6 0 -1.568332 2.438353 -0.696625 13 1 0 -1.223792 2.236840 -1.727328 14 1 0 -2.247728 3.305574 -0.672023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 C 1.336268 2.149891 0.000000 4 H 2.140611 2.562224 1.089844 0.000000 5 C 2.431690 3.450913 1.466499 2.178977 0.000000 6 H 3.360774 4.300943 2.174535 2.441646 1.088256 7 C 2.849885 3.922786 2.445960 3.375569 1.344150 8 H 3.930859 5.004859 3.454950 4.297076 2.139517 9 C 2.524833 3.438079 2.842382 3.897536 2.459546 10 H 2.914583 3.666844 3.234093 4.158423 3.009279 11 H 3.435510 4.277314 3.856787 4.933430 3.346023 12 C 1.527584 2.234168 2.455820 3.484139 2.793955 13 H 2.117894 2.830216 2.786084 3.792229 2.896774 14 H 2.138864 2.362937 3.336529 4.266624 3.864193 6 7 8 9 10 6 H 0.000000 7 C 2.143075 0.000000 8 H 2.531930 1.086037 0.000000 9 C 3.476737 1.497462 2.214790 0.000000 10 H 3.990026 2.197821 2.815405 1.162573 0.000000 11 H 4.277216 2.173612 2.470587 1.104261 1.835132 12 C 3.847968 2.468546 3.403981 1.543775 2.254033 13 H 3.810913 2.589603 3.372817 2.077411 3.088956 14 H 4.926187 3.492061 4.372360 2.288960 2.685721 11 12 13 14 11 H 0.000000 12 C 2.116127 0.000000 13 H 2.324455 1.105289 0.000000 14 H 2.581015 1.101933 1.817775 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 -0.924411 1.099393 0.080569 2 1 0 -1.473836 2.013160 0.260456 3 6 0 -1.442285 -0.131842 0.119032 4 1 0 -2.488303 -0.338161 0.344949 5 6 0 -0.589733 -1.300732 -0.120699 6 1 0 -1.109345 -2.228035 -0.353970 7 6 0 0.749456 -1.202857 -0.059623 8 1 0 1.412913 -2.045920 -0.228584 9 6 0 1.384067 0.102543 0.308606 10 1 0 1.480228 0.203819 1.462761 11 1 0 2.390190 0.221052 -0.130783 12 6 0 0.546538 1.245076 -0.304913 13 1 0 0.602305 1.017013 -1.384978 14 1 0 0.844059 2.287591 -0.107679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1639266 5.0102302 2.7418424 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.3795329119 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973508 0.001127 -0.002170 -0.228641 Ang= 26.44 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(RPM6) = 0.395203665693E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005499054 0.012559645 -0.005039640 2 1 0.000099701 -0.000973893 0.000110528 3 6 -0.000012789 -0.009127311 0.004647874 4 1 -0.000584284 0.001509883 -0.000391239 5 6 0.002829093 -0.003041740 -0.001086809 6 1 0.001345024 0.001114612 -0.000067490 7 6 0.001153398 -0.003135197 0.007065646 8 1 -0.000706984 0.000197854 0.000333913 9 6 -0.012231095 0.016800186 0.014464710 10 1 0.003918424 -0.006776259 -0.025328798 11 1 0.006124590 0.001049851 0.005823976 12 6 -0.010338228 -0.019096663 0.008280836 13 1 -0.007682698 0.005254878 -0.011140618 14 1 0.010586795 0.003664153 0.002327110 ------------------------------------------------------------------- Cartesian Forces: Max 0.025328798 RMS 0.008023026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026493717 RMS 0.004704766 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.08D-04 DEPred=-5.63D-03 R= 5.46D-02 Trust test= 5.46D-02 RLast= 5.43D-01 DXMaxT set to 1.20D+00 ITU= -1 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.00773 0.00836 0.01220 0.01443 Eigenvalues --- 0.01682 0.01808 0.02361 0.02695 0.02986 Eigenvalues --- 0.03727 0.04381 0.05676 0.06306 0.09638 Eigenvalues --- 0.10005 0.10665 0.11162 0.11231 0.12818 Eigenvalues --- 0.14932 0.17050 0.21198 0.26403 0.27048 Eigenvalues --- 0.27587 0.28254 0.28808 0.28993 0.31158 Eigenvalues --- 0.39537 0.43460 0.45000 0.56583 0.63081 Eigenvalues --- 0.72545 RFO step: Lambda=-5.28140302D-03 EMin= 6.58560584D-03 Quartic linear search produced a step of -0.47875. Iteration 1 RMS(Cart)= 0.05032227 RMS(Int)= 0.00492564 Iteration 2 RMS(Cart)= 0.00405649 RMS(Int)= 0.00248819 Iteration 3 RMS(Cart)= 0.00002319 RMS(Int)= 0.00248805 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00248805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04335 -0.00019 0.00443 -0.00524 -0.00081 2.04254 R2 2.52518 0.00836 0.00424 0.01280 0.01726 2.54244 R3 2.88672 -0.00710 -0.02623 -0.00809 -0.03473 2.85199 R4 2.05951 -0.00114 -0.00155 -0.00637 -0.00791 2.05159 R5 2.77128 0.00250 -0.00398 0.02300 0.01956 2.79084 R6 2.05651 -0.00043 0.00045 -0.00633 -0.00588 2.05062 R7 2.54007 0.00069 -0.00447 0.01802 0.01338 2.55345 R8 2.05231 -0.00071 -0.00007 -0.00552 -0.00559 2.04672 R9 2.82979 0.00457 0.00495 0.01949 0.02369 2.85348 R10 2.19694 -0.02649 -0.04278 -0.03415 -0.07692 2.12002 R11 2.08675 0.00140 -0.00232 0.00946 0.00714 2.09389 R12 2.91731 0.00063 0.03643 -0.03550 0.00150 2.91881 R13 2.08869 0.00704 0.02323 -0.05917 -0.03594 2.05275 R14 2.08235 -0.00359 -0.01408 0.01972 0.00564 2.08800 A1 2.18577 -0.00277 -0.01408 -0.00416 -0.01811 2.16765 A2 2.03831 -0.00118 0.00073 0.02423 0.02513 2.06344 A3 2.05818 0.00399 0.01370 -0.01898 -0.00611 2.05207 A4 2.15599 -0.00050 0.00035 -0.01877 -0.01862 2.13737 A5 2.09949 -0.00149 -0.00355 0.00368 0.00054 2.10002 A6 2.02747 0.00194 0.00304 0.01511 0.01800 2.04547 A7 2.02265 0.00344 0.00722 0.00732 0.01429 2.03694 A8 2.11034 -0.00336 -0.01100 0.01400 0.00358 2.11391 A9 2.15016 -0.00006 0.00375 -0.02133 -0.01783 2.13233 A10 2.14724 -0.00087 0.00174 -0.00274 -0.00065 2.14659 A11 2.09079 0.00211 0.00066 0.00277 0.00270 2.09349 A12 2.04438 -0.00121 -0.00219 0.00000 -0.00181 2.04257 A13 1.93383 -0.00208 -0.03144 0.03179 -0.00198 1.93186 A14 1.96258 -0.00232 -0.00563 -0.02210 -0.03030 1.93228 A15 1.89392 0.00214 -0.01017 0.00844 -0.00154 1.89238 A16 1.88632 -0.00161 -0.00839 -0.07967 -0.08660 1.79972 A17 1.95513 -0.00181 0.03852 -0.05327 -0.01353 1.94160 A18 1.83045 0.00600 0.01872 0.11674 0.13510 1.96555 A19 1.93001 -0.00251 -0.03432 0.07913 0.04609 1.97610 A20 1.84990 -0.00120 0.02819 -0.05032 -0.02079 1.82911 A21 1.88078 0.00841 0.07135 0.06011 0.14288 2.02367 A22 1.78060 0.00868 0.00181 0.00489 0.00493 1.78553 A23 2.07438 -0.00926 -0.10329 -0.07189 -0.17996 1.89443 A24 1.93531 -0.00385 0.03122 -0.02749 0.00427 1.93958 D1 -0.00574 0.00166 0.02609 -0.00745 0.01731 0.01157 D2 -3.12328 0.00441 0.03259 -0.00883 0.02119 -3.10209 D3 -3.09949 0.00055 0.01388 -0.03614 -0.02266 -3.12214 D4 0.06616 0.00331 0.02039 -0.03752 -0.01878 0.04738 D5 2.51417 -0.00298 -0.05163 0.04771 -0.00271 2.51146 D6 -1.85233 0.00534 -0.05205 0.06289 0.01238 -1.83995 D7 0.22049 0.00446 0.05674 0.03479 0.08462 0.30512 D8 -0.67120 -0.00203 -0.04067 0.07329 0.03366 -0.63753 D9 1.24549 0.00629 -0.04109 0.08847 0.04876 1.29424 D10 -2.96488 0.00541 0.06770 0.06037 0.12100 -2.84388 D11 -2.84884 -0.00230 0.00078 -0.00702 -0.00599 -2.85483 D12 0.28447 -0.00053 0.01120 -0.00760 0.00372 0.28819 D13 0.31510 0.00028 0.00687 -0.00786 -0.00183 0.31326 D14 -2.83479 0.00206 0.01729 -0.00844 0.00788 -2.82690 D15 3.13888 -0.00257 0.00614 -0.01887 -0.01300 3.12588 D16 0.04081 -0.00329 -0.00102 -0.01965 -0.02037 0.02044 D17 -0.01162 -0.00064 0.01732 -0.01934 -0.00259 -0.01421 D18 -3.10970 -0.00136 0.01017 -0.02012 -0.00995 -3.11965 D19 1.51828 0.00070 -0.00667 0.04459 0.03677 1.55504 D20 -2.65182 -0.00446 -0.04116 -0.05045 -0.09172 -2.74353 D21 -0.63509 0.00288 -0.02778 0.08489 0.05594 -0.57915 D22 -1.58232 0.00002 -0.01347 0.04392 0.02981 -1.55251 D23 0.53077 -0.00514 -0.04796 -0.05111 -0.09867 0.43210 D24 2.54750 0.00220 -0.03459 0.08422 0.04898 2.59648 D25 0.91577 -0.00161 0.03917 -0.08713 -0.04679 0.86898 D26 -1.04572 -0.00358 0.01978 -0.06287 -0.04382 -1.08954 D27 3.10397 0.00011 0.03361 0.01182 0.03827 -3.14094 D28 -1.22475 0.00072 0.06154 -0.09816 -0.03453 -1.25927 D29 3.09694 -0.00124 0.04216 -0.07390 -0.03155 3.06539 D30 0.96345 0.00245 0.05599 0.00079 0.05054 1.01400 D31 3.01664 0.00002 0.03741 -0.04523 -0.00330 3.01334 D32 1.05515 -0.00194 0.01802 -0.02097 -0.00033 1.05482 D33 -1.07834 0.00175 0.03185 0.05372 0.08177 -0.99658 Item Value Threshold Converged? Maximum Force 0.026494 0.000450 NO RMS Force 0.004705 0.000300 NO Maximum Displacement 0.213373 0.001800 NO RMS Displacement 0.050138 0.001200 NO Predicted change in Energy=-4.996481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391749 1.185389 -0.295202 2 1 0 -3.468129 1.266675 -0.239822 3 6 0 -1.704517 0.057148 -0.040461 4 1 0 -2.192490 -0.872938 0.234258 5 6 0 -0.228624 0.055020 -0.093598 6 1 0 0.255848 -0.914115 -0.153593 7 6 0 0.472796 1.209615 -0.066420 8 1 0 1.555117 1.242821 -0.089508 9 6 0 -0.252015 2.529477 0.046293 10 1 0 -0.400771 2.809292 1.122472 11 1 0 0.375045 3.355481 -0.343916 12 6 0 -1.603020 2.409182 -0.692625 13 1 0 -1.291194 2.218238 -1.715508 14 1 0 -2.134816 3.374338 -0.611924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080864 0.000000 3 C 1.345402 2.147796 0.000000 4 H 2.134653 2.535735 1.085657 0.000000 5 C 2.448977 3.461774 1.476850 2.196672 0.000000 6 H 3.381973 4.316397 2.190703 2.479210 1.085143 7 C 2.873769 3.945150 2.463644 3.395760 1.351229 8 H 3.952640 5.025551 3.468925 4.315765 2.143040 9 C 2.549834 3.466976 2.868745 3.921378 2.478519 10 H 2.934426 3.693805 3.259825 4.190227 3.015705 11 H 3.516649 4.375378 3.910967 4.980568 3.364539 12 C 1.509208 2.233603 2.442884 3.461055 2.791035 13 H 2.072503 2.796814 2.765308 3.764213 2.905024 14 H 2.226618 2.521592 3.393446 4.331133 3.862655 6 7 8 9 10 6 H 0.000000 7 C 2.136562 0.000000 8 H 2.518845 1.083077 0.000000 9 C 3.486575 1.509997 2.222533 0.000000 10 H 3.990395 2.176132 2.783564 1.121867 0.000000 11 H 4.275498 2.165941 2.433234 1.108039 1.746570 12 C 3.845809 2.477923 3.420231 1.544567 2.213610 13 H 3.826821 2.616959 3.420059 2.068987 3.032545 14 H 4.931143 3.432673 4.293238 2.166098 2.516807 11 12 13 14 11 H 0.000000 12 C 2.220320 0.000000 13 H 2.439454 1.086271 0.000000 14 H 2.524200 1.104920 1.807253 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 -1.040808 1.014865 0.069541 2 1 0 -1.689610 1.856891 0.265281 3 6 0 -1.434138 -0.270744 0.120617 4 1 0 -2.453804 -0.559223 0.356653 5 6 0 -0.462266 -1.357701 -0.114067 6 1 0 -0.871191 -2.338858 -0.332345 7 6 0 0.868265 -1.129516 -0.055431 8 1 0 1.607168 -1.906503 -0.208297 9 6 0 1.382425 0.249942 0.280463 10 1 0 1.499311 0.370092 1.389737 11 1 0 2.415126 0.385991 -0.097388 12 6 0 0.397451 1.291482 -0.294606 13 1 0 0.455169 1.099828 -1.362277 14 1 0 0.772255 2.301810 -0.050462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1782542 4.9464558 2.7086264 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2189057988 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998848 0.000763 -0.002405 -0.047923 Ang= 5.50 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(RPM6) = 0.369507405982E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008704847 0.004034232 0.006065690 2 1 -0.000140553 0.000326547 -0.001511299 3 6 0.003337227 0.001240439 0.001315860 4 1 0.000764128 -0.000654317 -0.000616016 5 6 -0.000392324 0.006773617 0.000531670 6 1 -0.000008936 -0.000508390 -0.000103639 7 6 -0.009116532 -0.005890787 0.005566303 8 1 0.000001896 0.000072281 0.000033764 9 6 0.003582997 -0.003121638 0.010351031 10 1 -0.000141013 -0.004996939 -0.005111214 11 1 -0.003820793 -0.001236403 -0.003255614 12 6 0.005807739 0.004760952 0.009587712 13 1 -0.004597848 0.005030732 -0.021624240 14 1 -0.003980834 -0.005830324 -0.001230007 ------------------------------------------------------------------- Cartesian Forces: Max 0.021624240 RMS 0.005485343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018158229 RMS 0.004102886 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.57D-03 DEPred=-5.00D-03 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.0182D+00 1.2199D+00 Trust test= 5.14D-01 RLast= 4.07D-01 DXMaxT set to 1.22D+00 ITU= 1 -1 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00720 0.00786 0.01450 0.01718 Eigenvalues --- 0.01752 0.02184 0.02409 0.02666 0.02903 Eigenvalues --- 0.03686 0.04456 0.06083 0.08101 0.09764 Eigenvalues --- 0.10174 0.10691 0.11200 0.11269 0.14602 Eigenvalues --- 0.14932 0.17364 0.21469 0.26344 0.26810 Eigenvalues --- 0.27536 0.28327 0.28754 0.28966 0.31226 Eigenvalues --- 0.40460 0.42649 0.43954 0.56582 0.63552 Eigenvalues --- 0.74921 RFO step: Lambda=-4.35561415D-03 EMin= 6.44253981D-03 Quartic linear search produced a step of -0.31629. Iteration 1 RMS(Cart)= 0.04839653 RMS(Int)= 0.00203843 Iteration 2 RMS(Cart)= 0.00203375 RMS(Int)= 0.00058139 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00058138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04254 0.00009 0.00026 0.00212 0.00238 2.04491 R2 2.54244 -0.00098 -0.00546 0.01518 0.00967 2.55211 R3 2.85199 -0.00459 0.01098 -0.00409 0.00674 2.85873 R4 2.05159 0.00006 0.00250 -0.00547 -0.00296 2.04863 R5 2.79084 -0.00713 -0.00619 -0.00488 -0.01098 2.77986 R6 2.05062 0.00046 0.00186 -0.00378 -0.00192 2.04870 R7 2.55345 -0.00966 -0.00423 -0.00300 -0.00728 2.54617 R8 2.04672 0.00000 0.00177 -0.00306 -0.00129 2.04542 R9 2.85348 -0.00280 -0.00749 0.00783 0.00020 2.85368 R10 2.12002 -0.00613 0.02433 -0.08257 -0.05824 2.06178 R11 2.09389 -0.00194 -0.00226 0.01073 0.00847 2.10236 R12 2.91881 0.00050 -0.00047 -0.03836 -0.03853 2.88028 R13 2.05275 0.01816 0.01137 -0.00803 0.00334 2.05609 R14 2.08800 -0.00327 -0.00178 0.00283 0.00105 2.08904 A1 2.16765 -0.00198 0.00573 -0.02973 -0.02385 2.14381 A2 2.06344 -0.00347 -0.00795 -0.00664 -0.01440 2.04903 A3 2.05207 0.00545 0.00193 0.03633 0.03802 2.09009 A4 2.13737 0.00077 0.00589 -0.01483 -0.00895 2.12842 A5 2.10002 0.00043 -0.00017 0.00036 0.00015 2.10017 A6 2.04547 -0.00122 -0.00569 0.01470 0.00901 2.05449 A7 2.03694 0.00095 -0.00452 0.02338 0.01876 2.05570 A8 2.11391 -0.00239 -0.00113 -0.01887 -0.01981 2.09410 A9 2.13233 0.00143 0.00564 -0.00453 0.00101 2.13334 A10 2.14659 -0.00041 0.00021 0.00630 0.00645 2.15304 A11 2.09349 0.00084 -0.00085 -0.00788 -0.00882 2.08467 A12 2.04257 -0.00044 0.00057 0.00103 0.00157 2.04414 A13 1.93186 -0.00460 0.00063 -0.05973 -0.06054 1.87131 A14 1.93228 0.00214 0.00958 -0.02920 -0.01836 1.91392 A15 1.89238 0.00471 0.00049 0.05419 0.05568 1.94806 A16 1.79972 0.00296 0.02739 -0.00877 0.01846 1.81817 A17 1.94160 0.00041 0.00428 0.03172 0.03656 1.97815 A18 1.96555 -0.00596 -0.04273 0.00572 -0.03673 1.92882 A19 1.97610 -0.01103 -0.01458 -0.04173 -0.05589 1.92020 A20 1.82911 0.00237 0.00658 0.06221 0.06969 1.89880 A21 2.02367 -0.00190 -0.04519 -0.03172 -0.07558 1.94809 A22 1.78553 0.00884 -0.00156 0.02019 0.01995 1.80547 A23 1.89443 0.00815 0.05692 0.05790 0.11366 2.00809 A24 1.93958 -0.00560 -0.00135 -0.06453 -0.06504 1.87454 D1 0.01157 0.00118 -0.00547 -0.01148 -0.01734 -0.00578 D2 -3.10209 0.00237 -0.00670 -0.02211 -0.02944 -3.13153 D3 -3.12214 0.00214 0.00717 -0.00677 -0.00027 -3.12242 D4 0.04738 0.00333 0.00594 -0.01741 -0.01237 0.03501 D5 2.51146 -0.00027 0.00086 0.04652 0.04770 2.55916 D6 -1.83995 0.00654 -0.00392 0.08644 0.08237 -1.75758 D7 0.30512 -0.00003 -0.02677 0.03071 0.00271 0.30782 D8 -0.63753 -0.00117 -0.01065 0.04198 0.03148 -0.60605 D9 1.29424 0.00564 -0.01542 0.08190 0.06615 1.36040 D10 -2.84388 -0.00093 -0.03827 0.02617 -0.01351 -2.85739 D11 -2.85483 -0.00085 0.00190 -0.00096 0.00083 -2.85400 D12 0.28819 0.00082 -0.00118 0.01157 0.01012 0.29830 D13 0.31326 0.00025 0.00058 -0.01060 -0.01049 0.30277 D14 -2.82690 0.00192 -0.00249 0.00193 -0.00120 -2.82811 D15 3.12588 -0.00225 0.00411 -0.03907 -0.03504 3.09084 D16 0.02044 -0.00198 0.00644 -0.02059 -0.01419 0.00625 D17 -0.01421 -0.00049 0.00082 -0.02586 -0.02534 -0.03955 D18 -3.11965 -0.00022 0.00315 -0.00739 -0.00449 -3.12414 D19 1.55504 -0.00171 -0.01163 0.04483 0.03239 1.58743 D20 -2.74353 0.00047 0.02901 -0.01729 0.01154 -2.73199 D21 -0.57915 -0.00239 -0.01769 0.00761 -0.00943 -0.58859 D22 -1.55251 -0.00145 -0.00943 0.06210 0.05184 -1.50067 D23 0.43210 0.00072 0.03121 -0.00001 0.03099 0.46310 D24 2.59648 -0.00214 -0.01549 0.02488 0.01002 2.60650 D25 0.86898 0.00001 0.01480 -0.03461 -0.01900 0.84998 D26 -1.08954 -0.00309 0.01386 -0.10099 -0.08648 -1.17602 D27 -3.14094 -0.00452 -0.01211 -0.06201 -0.07402 3.06822 D28 -1.25927 0.00236 0.01092 -0.01637 -0.00577 -1.26505 D29 3.06539 -0.00075 0.00998 -0.08275 -0.07325 2.99214 D30 1.01400 -0.00217 -0.01599 -0.04377 -0.06079 0.95320 D31 3.01334 0.00212 0.00104 -0.02939 -0.02849 2.98485 D32 1.05482 -0.00099 0.00010 -0.09576 -0.09597 0.95885 D33 -0.99658 -0.00241 -0.02586 -0.05679 -0.08351 -1.08009 Item Value Threshold Converged? Maximum Force 0.018158 0.000450 NO RMS Force 0.004103 0.000300 NO Maximum Displacement 0.252421 0.001800 NO RMS Displacement 0.048184 0.001200 NO Predicted change in Energy=-3.150862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.361364 1.200179 -0.294602 2 1 0 -3.440823 1.266077 -0.257020 3 6 0 -1.687442 0.061552 -0.023932 4 1 0 -2.196759 -0.854459 0.253140 5 6 0 -0.217651 0.037185 -0.079381 6 1 0 0.270267 -0.929743 -0.127492 7 6 0 0.476252 1.191919 -0.056916 8 1 0 1.557702 1.236407 -0.049174 9 6 0 -0.267343 2.503136 0.033547 10 1 0 -0.367198 2.745389 1.092664 11 1 0 0.366121 3.321592 -0.374561 12 6 0 -1.601668 2.443727 -0.700728 13 1 0 -1.311706 2.351813 -1.745381 14 1 0 -2.226907 3.350848 -0.609718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082121 0.000000 3 C 1.350521 2.139989 0.000000 4 H 2.132758 2.510903 1.084089 0.000000 5 C 2.448343 3.454065 1.471039 2.196012 0.000000 6 H 3.389687 4.313999 2.196819 2.497352 1.084126 7 C 2.847566 3.922884 2.441391 3.380649 1.347374 8 H 3.926910 5.002932 3.451359 4.308026 2.142644 9 C 2.488032 3.418438 2.825122 3.878700 2.469035 10 H 2.879041 3.668402 3.192618 4.124439 2.954729 11 H 3.456293 4.328022 3.868840 4.939815 3.348918 12 C 1.512775 2.228503 2.477937 3.484542 2.844824 13 H 2.129038 2.815525 2.889613 3.880411 3.054508 14 H 2.177786 2.438084 3.384322 4.293022 3.911359 6 7 8 9 10 6 H 0.000000 7 C 2.132805 0.000000 8 H 2.521076 1.082392 0.000000 9 C 3.478450 1.510102 2.223113 0.000000 10 H 3.924504 2.108604 2.699270 1.091048 0.000000 11 H 4.259587 2.156047 2.423580 1.112520 1.738539 12 C 3.900390 2.509835 3.444382 1.524176 2.197992 13 H 3.986078 2.719019 3.514932 2.068376 3.016868 14 H 4.979144 3.503375 4.371308 2.229865 2.592914 11 12 13 14 11 H 0.000000 12 C 2.179272 0.000000 13 H 2.373757 1.088038 0.000000 14 H 2.603834 1.105475 1.767879 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 -0.005589 1.427825 0.069127 2 1 0 0.114590 2.487898 0.250200 3 6 0 -1.204824 0.808462 0.115297 4 1 0 -2.118979 1.344620 0.343559 5 6 0 -1.303184 -0.639030 -0.127697 6 1 0 -2.281718 -1.048504 -0.351596 7 6 0 -0.200729 -1.410295 -0.055875 8 1 0 -0.217429 -2.485481 -0.179440 9 6 0 1.127562 -0.776843 0.282929 10 1 0 1.238899 -0.820418 1.367406 11 1 0 1.954829 -1.413576 -0.101650 12 6 0 1.235463 0.635893 -0.278897 13 1 0 1.260684 0.478874 -1.355251 14 1 0 2.156922 1.180511 -0.002528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0949326 5.0599834 2.7139706 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.3383869385 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923550 -0.003357 0.005833 0.383418 Ang= -45.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.350801235737E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0018 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 0.007133933 -0.004090393 -0.000043573 2 1 -0.000322867 0.000745080 -0.000438797 3 6 -0.001866747 0.007349656 -0.002800891 4 1 0.000710565 -0.001349295 0.000009808 5 6 0.000082568 0.004477821 0.001161670 6 1 -0.000700944 -0.001306932 0.000116934 7 6 -0.007957946 -0.004932496 0.001318434 8 1 0.000226041 0.000372494 -0.000892271 9 6 0.017766963 0.005574277 0.000577300 10 1 -0.005114201 0.002822291 0.009655555 11 1 -0.002134161 -0.000427938 -0.001089067 12 6 -0.006581985 -0.008331014 0.006787891 13 1 -0.005347894 0.000098544 -0.017885293 14 1 0.004106675 -0.001002096 0.003522301 ------------------------------------------------------------------- Cartesian Forces: Max 0.017885293 RMS 0.005494741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015738589 RMS 0.003505200 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.87D-03 DEPred=-3.15D-03 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.0516D+00 1.0066D+00 Trust test= 5.94D-01 RLast= 3.36D-01 DXMaxT set to 1.22D+00 ITU= 1 1 -1 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00563 0.00711 0.00776 0.01452 0.01660 Eigenvalues --- 0.01783 0.02193 0.02558 0.02674 0.03054 Eigenvalues --- 0.04344 0.05473 0.06546 0.07972 0.09726 Eigenvalues --- 0.10603 0.10829 0.11250 0.11736 0.14421 Eigenvalues --- 0.14956 0.18055 0.23151 0.25411 0.27069 Eigenvalues --- 0.27444 0.28366 0.28536 0.28959 0.31728 Eigenvalues --- 0.36005 0.40775 0.44556 0.57260 0.63611 Eigenvalues --- 0.74348 RFO step: Lambda=-3.36415254D-03 EMin= 5.63466946D-03 Quartic linear search produced a step of -0.26068. Iteration 1 RMS(Cart)= 0.03775872 RMS(Int)= 0.00113294 Iteration 2 RMS(Cart)= 0.00113808 RMS(Int)= 0.00026929 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00026929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04491 0.00035 -0.00062 0.00941 0.00879 2.05370 R2 2.55211 -0.00796 -0.00252 -0.00729 -0.00987 2.54224 R3 2.85873 -0.00419 -0.00176 -0.02295 -0.02477 2.83396 R4 2.04863 0.00081 0.00077 0.00404 0.00482 2.05345 R5 2.77986 -0.00338 0.00286 -0.01770 -0.01483 2.76503 R6 2.04870 0.00084 0.00050 0.00673 0.00723 2.05593 R7 2.54617 -0.00334 0.00190 -0.00648 -0.00448 2.54168 R8 2.04542 0.00023 0.00034 0.00565 0.00599 2.05141 R9 2.85368 -0.00050 -0.00005 -0.00833 -0.00830 2.84538 R10 2.06178 0.01047 0.01518 -0.02040 -0.00522 2.05656 R11 2.10236 -0.00113 -0.00221 -0.00529 -0.00750 2.09486 R12 2.88028 0.00884 0.01004 0.03797 0.04795 2.92823 R13 2.05609 0.01574 -0.00087 0.05503 0.05416 2.11026 R14 2.08904 -0.00285 -0.00027 -0.00870 -0.00898 2.08007 A1 2.14381 0.00030 0.00622 -0.00406 0.00225 2.14605 A2 2.04903 -0.00148 0.00375 -0.01812 -0.01429 2.03474 A3 2.09009 0.00119 -0.00991 0.02181 0.01169 2.10177 A4 2.12842 0.00112 0.00233 0.00930 0.01170 2.14012 A5 2.10017 0.00036 -0.00004 -0.00312 -0.00335 2.09682 A6 2.05449 -0.00149 -0.00235 -0.00628 -0.00856 2.04593 A7 2.05570 -0.00165 -0.00489 -0.00772 -0.01254 2.04316 A8 2.09410 0.00081 0.00516 0.00400 0.00897 2.10307 A9 2.13334 0.00083 -0.00026 0.00381 0.00362 2.13696 A10 2.15304 -0.00070 -0.00168 -0.00518 -0.00681 2.14623 A11 2.08467 0.00216 0.00230 0.01954 0.02176 2.10643 A12 2.04414 -0.00143 -0.00041 -0.01438 -0.01472 2.02943 A13 1.87131 0.00386 0.01578 0.00364 0.01995 1.89126 A14 1.91392 0.00328 0.00479 0.00392 0.00851 1.92243 A15 1.94806 -0.00576 -0.01451 -0.00320 -0.01835 1.92970 A16 1.81817 0.00056 -0.00481 0.01258 0.00764 1.82581 A17 1.97815 -0.00211 -0.00953 0.00593 -0.00348 1.97467 A18 1.92882 0.00087 0.00958 -0.02116 -0.01166 1.91716 A19 1.92020 0.00045 0.01457 0.00593 0.02003 1.94024 A20 1.89880 -0.00377 -0.01817 0.00196 -0.01686 1.88193 A21 1.94809 0.00204 0.01970 0.02349 0.04292 1.99101 A22 1.80547 0.00835 -0.00520 0.03929 0.03387 1.83935 A23 2.00809 -0.00527 -0.02963 -0.04688 -0.07563 1.93246 A24 1.87454 -0.00152 0.01696 -0.02176 -0.00422 1.87031 D1 -0.00578 0.00122 0.00452 -0.00460 -0.00004 -0.00581 D2 -3.13153 0.00218 0.00767 0.00372 0.01181 -3.11973 D3 -3.12242 0.00126 0.00007 0.01390 0.01399 -3.10843 D4 0.03501 0.00221 0.00322 0.02223 0.02583 0.06085 D5 2.55916 -0.00305 -0.01243 0.04073 0.02842 2.58758 D6 -1.75758 0.00505 -0.02147 0.09143 0.06997 -1.68761 D7 0.30782 0.00201 -0.00071 0.07997 0.07962 0.38745 D8 -0.60605 -0.00306 -0.00821 0.02338 0.01546 -0.59059 D9 1.36040 0.00504 -0.01724 0.07408 0.05701 1.41741 D10 -2.85739 0.00200 0.00352 0.06261 0.06667 -2.79072 D11 -2.85400 0.00009 -0.00022 -0.02987 -0.03038 -2.88438 D12 0.29830 0.00014 -0.00264 -0.03849 -0.04124 0.25706 D13 0.30277 0.00098 0.00273 -0.02202 -0.01934 0.28343 D14 -2.82811 0.00103 0.00031 -0.03064 -0.03021 -2.85831 D15 3.09084 0.00081 0.00913 0.01210 0.02103 3.11187 D16 0.00625 0.00030 0.00370 0.01292 0.01627 0.02253 D17 -0.03955 0.00088 0.00661 0.00315 0.00967 -0.02989 D18 -3.12414 0.00038 0.00117 0.00397 0.00491 -3.11923 D19 1.58743 -0.00213 -0.00844 0.04476 0.03643 1.62386 D20 -2.73199 0.00210 -0.00301 0.06322 0.06032 -2.67167 D21 -0.58859 0.00158 0.00246 0.03686 0.03909 -0.54950 D22 -1.50067 -0.00262 -0.01351 0.04532 0.03182 -1.46885 D23 0.46310 0.00161 -0.00808 0.06378 0.05571 0.51881 D24 2.60650 0.00109 -0.00261 0.03742 0.03448 2.64098 D25 0.84998 -0.00051 0.00495 -0.05925 -0.05428 0.79570 D26 -1.17602 -0.00072 0.02254 -0.08468 -0.06255 -1.23857 D27 3.06822 -0.00160 0.01930 -0.05996 -0.04034 3.02789 D28 -1.26505 0.00025 0.00150 -0.06592 -0.06418 -1.32923 D29 2.99214 0.00004 0.01909 -0.09135 -0.07246 2.91969 D30 0.95320 -0.00084 0.01585 -0.06663 -0.05025 0.90295 D31 2.98485 0.00031 0.00743 -0.07138 -0.06387 2.92098 D32 0.95885 0.00009 0.02502 -0.09681 -0.07214 0.88671 D33 -1.08009 -0.00079 0.02177 -0.07209 -0.04993 -1.13002 Item Value Threshold Converged? Maximum Force 0.015739 0.000450 NO RMS Force 0.003505 0.000300 NO Maximum Displacement 0.139458 0.001800 NO RMS Displacement 0.037810 0.001200 NO Predicted change in Energy=-2.136949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357363 1.187303 -0.302845 2 1 0 -3.442025 1.252240 -0.283786 3 6 0 -1.687608 0.049552 -0.044438 4 1 0 -2.189037 -0.881281 0.206360 5 6 0 -0.224545 0.038475 -0.060473 6 1 0 0.262805 -0.933715 -0.091754 7 6 0 0.467080 1.191792 -0.037203 8 1 0 1.551847 1.229894 -0.020780 9 6 0 -0.247590 2.515128 0.034902 10 1 0 -0.331100 2.803086 1.081071 11 1 0 0.373263 3.309937 -0.425214 12 6 0 -1.617064 2.434090 -0.685573 13 1 0 -1.375848 2.367984 -1.773903 14 1 0 -2.191336 3.361135 -0.535920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086772 0.000000 3 C 1.345297 2.140497 0.000000 4 H 2.136976 2.522328 1.086638 0.000000 5 C 2.434638 3.446052 1.463193 2.185494 0.000000 6 H 3.377655 4.305931 2.184757 2.470456 1.087953 7 C 2.836910 3.917341 2.438738 3.378152 1.345001 8 H 3.919604 5.000843 3.447874 4.301496 2.139304 9 C 2.515618 3.449763 2.856398 3.915892 2.478596 10 H 2.937979 3.734410 3.269379 4.218011 2.992917 11 H 3.460761 4.337112 3.875860 4.952836 3.345575 12 C 1.499667 2.211037 2.470233 3.480573 2.840569 13 H 2.126356 2.781083 2.909187 3.891072 3.112547 14 H 2.192586 2.464799 3.385540 4.306864 3.890294 6 7 8 9 10 6 H 0.000000 7 C 2.135997 0.000000 8 H 2.519498 1.085561 0.000000 9 C 3.488705 1.505712 2.211990 0.000000 10 H 3.961303 2.117521 2.689703 1.088285 0.000000 11 H 4.258166 2.155433 2.424707 1.108551 1.738367 12 C 3.902389 2.511443 3.454568 1.549552 2.216054 13 H 4.051669 2.792120 3.597233 2.136912 3.071106 14 H 4.966470 3.467267 4.338084 2.195384 2.527164 11 12 13 14 11 H 0.000000 12 C 2.190045 0.000000 13 H 2.401172 1.116699 0.000000 14 H 2.567498 1.100725 1.784368 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 -0.415359 1.362340 0.075033 2 1 0 -0.598090 2.418916 0.252032 3 6 0 -1.390189 0.435746 0.105933 4 1 0 -2.427216 0.683301 0.315872 5 6 0 -1.070203 -0.974903 -0.114547 6 1 0 -1.901866 -1.644218 -0.324297 7 6 0 0.203446 -1.403162 -0.055892 8 1 0 0.483368 -2.443884 -0.186216 9 6 0 1.321553 -0.447379 0.265794 10 1 0 1.497508 -0.474503 1.339418 11 1 0 2.270373 -0.805041 -0.182208 12 6 0 0.992924 0.972062 -0.261750 13 1 0 1.071303 0.900518 -1.373395 14 1 0 1.751583 1.696679 0.071361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0998035 5.0391768 2.7004108 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.2098802382 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989743 -0.004191 -0.001935 -0.142786 Ang= -16.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329519051097E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001877216 -0.000870664 0.000141194 2 1 0.000788324 -0.000268165 -0.000285113 3 6 -0.003386371 0.002229614 0.000853892 4 1 -0.000017334 -0.000009095 -0.000376375 5 6 0.004192191 0.000487264 -0.000472822 6 1 -0.000107018 0.000420767 0.000159994 7 6 -0.001745410 -0.002783157 0.002367492 8 1 -0.000285828 -0.000247319 -0.000496006 9 6 0.003225457 -0.001487267 -0.011213978 10 1 -0.005186433 0.002377319 0.009525883 11 1 -0.001265612 0.000140951 -0.001290701 12 6 0.012139999 0.000091377 0.000662806 13 1 -0.004976383 0.001637522 -0.001208537 14 1 -0.001498368 -0.001719144 0.001632271 ------------------------------------------------------------------- Cartesian Forces: Max 0.012139999 RMS 0.003474295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010184257 RMS 0.001781290 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.13D-03 DEPred=-2.14D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.0516D+00 8.9124D-01 Trust test= 9.96D-01 RLast= 2.97D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 -1 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00435 0.00700 0.00776 0.01443 0.01718 Eigenvalues --- 0.01825 0.02200 0.02568 0.02686 0.03027 Eigenvalues --- 0.04334 0.05766 0.06575 0.07961 0.09880 Eigenvalues --- 0.10596 0.11127 0.11233 0.12710 0.14421 Eigenvalues --- 0.15199 0.19636 0.24610 0.25465 0.27305 Eigenvalues --- 0.27632 0.28054 0.28534 0.29020 0.30132 Eigenvalues --- 0.34462 0.41137 0.43978 0.56381 0.63673 Eigenvalues --- 0.74014 RFO step: Lambda=-2.23636873D-03 EMin= 4.34932981D-03 Quartic linear search produced a step of 0.09868. Iteration 1 RMS(Cart)= 0.05165219 RMS(Int)= 0.00215322 Iteration 2 RMS(Cart)= 0.00222890 RMS(Int)= 0.00033150 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00033149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05370 -0.00081 0.00087 -0.00091 -0.00004 2.05366 R2 2.54224 -0.00187 -0.00097 -0.00254 -0.00339 2.53885 R3 2.83396 0.00035 -0.00244 0.01093 0.00856 2.84252 R4 2.05345 -0.00007 0.00048 0.00159 0.00207 2.05551 R5 2.76503 0.00268 -0.00146 -0.00130 -0.00271 2.76232 R6 2.05593 -0.00043 0.00071 -0.00015 0.00056 2.05649 R7 2.54168 -0.00179 -0.00044 -0.00935 -0.00986 2.53182 R8 2.05141 -0.00030 0.00059 0.00219 0.00278 2.05419 R9 2.84538 0.00119 -0.00082 -0.01421 -0.01515 2.83024 R10 2.05656 0.01018 -0.00052 0.04646 0.04594 2.10251 R11 2.09486 -0.00007 -0.00074 -0.00205 -0.00279 2.09206 R12 2.92823 -0.00407 0.00473 -0.01624 -0.01156 2.91667 R13 2.11026 0.00001 0.00534 -0.01433 -0.00898 2.10127 R14 2.08007 -0.00044 -0.00089 -0.00098 -0.00187 2.07820 A1 2.14605 -0.00002 0.00022 -0.00612 -0.00574 2.14032 A2 2.03474 0.00020 -0.00141 -0.00984 -0.01107 2.02368 A3 2.10177 -0.00017 0.00115 0.01572 0.01650 2.11828 A4 2.14012 -0.00011 0.00115 -0.00151 -0.00017 2.13995 A5 2.09682 0.00012 -0.00033 0.00774 0.00704 2.10386 A6 2.04593 -0.00002 -0.00084 -0.00617 -0.00682 2.03910 A7 2.04316 0.00051 -0.00124 -0.00082 -0.00185 2.04131 A8 2.10307 -0.00082 0.00089 -0.00400 -0.00354 2.09952 A9 2.13696 0.00031 0.00036 0.00482 0.00539 2.14235 A10 2.14623 -0.00030 -0.00067 -0.00203 -0.00240 2.14383 A11 2.10643 0.00004 0.00215 0.00361 0.00517 2.11159 A12 2.02943 0.00028 -0.00145 -0.00137 -0.00255 2.02688 A13 1.89126 0.00117 0.00197 -0.01652 -0.01398 1.87728 A14 1.92243 0.00113 0.00084 0.01629 0.01735 1.93978 A15 1.92970 0.00068 -0.00181 0.04224 0.04007 1.96977 A16 1.82581 0.00158 0.00075 0.00911 0.00935 1.83516 A17 1.97467 -0.00342 -0.00034 -0.03137 -0.03182 1.94285 A18 1.91716 -0.00100 -0.00115 -0.02097 -0.02251 1.89465 A19 1.94024 0.00033 0.00198 -0.00828 -0.00777 1.93246 A20 1.88193 -0.00130 -0.00166 0.00854 0.00690 1.88884 A21 1.99101 -0.00186 0.00424 -0.04574 -0.04194 1.94907 A22 1.83935 0.00379 0.00334 0.04014 0.04372 1.88307 A23 1.93246 0.00032 -0.00746 -0.00941 -0.01778 1.91468 A24 1.87031 -0.00091 -0.00042 0.02395 0.02364 1.89395 D1 -0.00581 0.00044 0.00000 0.00485 0.00473 -0.00109 D2 -3.11973 0.00088 0.00117 0.00217 0.00304 -3.11669 D3 -3.10843 0.00017 0.00138 0.01242 0.01365 -3.09477 D4 0.06085 0.00061 0.00255 0.00975 0.01196 0.07281 D5 2.58758 -0.00092 0.00280 0.05969 0.06260 2.65018 D6 -1.68761 0.00304 0.00690 0.10831 0.11509 -1.57252 D7 0.38745 -0.00013 0.00786 0.11617 0.12360 0.51105 D8 -0.59059 -0.00068 0.00153 0.05261 0.05431 -0.53628 D9 1.41741 0.00329 0.00563 0.10123 0.10680 1.52421 D10 -2.79072 0.00012 0.00658 0.10910 0.11531 -2.67541 D11 -2.88438 -0.00066 -0.00300 -0.03874 -0.04156 -2.92594 D12 0.25706 -0.00021 -0.00407 -0.03524 -0.03939 0.21767 D13 0.28343 -0.00024 -0.00191 -0.04133 -0.04325 0.24019 D14 -2.85831 0.00021 -0.00298 -0.03783 -0.04108 -2.89939 D15 3.11187 -0.00055 0.00208 0.00270 0.00515 3.11701 D16 0.02253 -0.00100 0.00161 -0.00223 -0.00029 0.02223 D17 -0.02989 -0.00007 0.00095 0.00640 0.00744 -0.02244 D18 -3.11923 -0.00053 0.00048 0.00146 0.00201 -3.11722 D19 1.62386 -0.00216 0.00359 0.02234 0.02606 1.64992 D20 -2.67167 0.00094 0.00595 0.03266 0.03848 -2.63319 D21 -0.54950 0.00089 0.00386 0.04511 0.04959 -0.49991 D22 -1.46885 -0.00257 0.00314 0.01775 0.02098 -1.44786 D23 0.51881 0.00053 0.00550 0.02808 0.03341 0.55221 D24 2.64098 0.00048 0.00340 0.04053 0.04452 2.68550 D25 0.79570 -0.00006 -0.00536 -0.07391 -0.07936 0.71634 D26 -1.23857 -0.00085 -0.00617 -0.10277 -0.10910 -1.34766 D27 3.02789 -0.00203 -0.00398 -0.14843 -0.15252 2.87537 D28 -1.32923 0.00034 -0.00633 -0.06140 -0.06738 -1.39661 D29 2.91969 -0.00045 -0.00715 -0.09026 -0.09712 2.82257 D30 0.90295 -0.00163 -0.00496 -0.13592 -0.14054 0.76241 D31 2.92098 0.00113 -0.00630 -0.03968 -0.04622 2.87476 D32 0.88671 0.00034 -0.00712 -0.06854 -0.07595 0.81076 D33 -1.13002 -0.00083 -0.00493 -0.11420 -0.11938 -1.24940 Item Value Threshold Converged? Maximum Force 0.010184 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.223843 0.001800 NO RMS Displacement 0.051333 0.001200 NO Predicted change in Energy=-1.308565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344001 1.185066 -0.322283 2 1 0 -3.429270 1.241395 -0.328793 3 6 0 -1.679172 0.047790 -0.058463 4 1 0 -2.185280 -0.888423 0.166305 5 6 0 -0.217763 0.030855 -0.031373 6 1 0 0.264177 -0.944785 -0.019130 7 6 0 0.471338 1.179782 -0.020214 8 1 0 1.556950 1.215522 0.022294 9 6 0 -0.233203 2.501346 -0.006557 10 1 0 -0.316548 2.826369 1.054239 11 1 0 0.374627 3.283004 -0.501698 12 6 0 -1.617075 2.450128 -0.688076 13 1 0 -1.456335 2.453061 -1.788338 14 1 0 -2.196962 3.344513 -0.417467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086749 0.000000 3 C 1.343501 2.135560 0.000000 4 H 2.136180 2.515702 1.087731 0.000000 5 C 2.436743 3.444944 1.461758 2.180658 0.000000 6 H 3.380940 4.303118 2.182511 2.457112 1.088250 7 C 2.831503 3.913280 2.430548 3.371925 1.339783 8 H 3.916258 4.998632 3.441308 4.295533 2.134461 9 C 2.507538 3.450530 2.848413 3.915484 2.470664 10 H 2.949451 3.756855 3.288671 4.252090 3.000536 11 H 3.438673 4.320612 3.857610 4.939650 3.338953 12 C 1.504197 2.207752 2.484249 3.492669 2.870926 13 H 2.131919 2.736947 2.971103 3.939226 3.238529 14 H 2.166539 2.439170 3.356393 4.273016 3.878998 6 7 8 9 10 6 H 0.000000 7 C 2.134642 0.000000 8 H 2.517916 1.087031 0.000000 9 C 3.481862 1.497697 2.204274 0.000000 10 H 3.963706 2.118128 2.677636 1.112598 0.000000 11 H 4.256673 2.159797 2.438634 1.107073 1.762719 12 C 3.938531 2.534026 3.478981 1.543436 2.206489 13 H 4.199478 2.909197 3.726899 2.161742 3.085242 14 H 4.961245 3.458858 4.337954 2.176265 2.443430 11 12 13 14 11 H 0.000000 12 C 2.166863 0.000000 13 H 2.386769 1.111945 0.000000 14 H 2.573703 1.099738 1.795133 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 0.047896 1.417002 0.071254 2 1 0 0.209565 2.479378 0.233254 3 6 0 -1.174095 0.858995 0.090229 4 1 0 -2.078943 1.435281 0.269958 5 6 0 -1.336284 -0.580878 -0.102637 6 1 0 -2.346221 -0.943780 -0.283243 7 6 0 -0.272399 -1.393637 -0.051750 8 1 0 -0.348378 -2.471860 -0.167070 9 6 0 1.096429 -0.855231 0.230254 10 1 0 1.277136 -0.953589 1.323664 11 1 0 1.876741 -1.477341 -0.249020 12 6 0 1.275045 0.604282 -0.238907 13 1 0 1.415528 0.593789 -1.341893 14 1 0 2.175025 1.034931 0.223693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1124079 5.0316482 2.6859550 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1680566719 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986375 -0.003120 0.002168 0.164468 Ang= -18.94 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(RPM6) = 0.317494785611E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.002577833 -0.000216899 -0.002689604 2 1 0.000298905 -0.000280603 -0.000170049 3 6 -0.003630097 0.000437117 0.001233675 4 1 -0.000357027 0.000444043 -0.000113452 5 6 0.001261022 -0.004689280 -0.000773834 6 1 0.000109668 0.000512150 0.000067795 7 6 0.003282256 0.000548585 0.000348569 8 1 -0.000267300 -0.000120785 -0.000348655 9 6 0.001728701 0.006799828 -0.000643108 10 1 -0.002520257 0.000157362 -0.000616245 11 1 0.001262503 -0.000237219 -0.000153553 12 6 0.006175271 -0.006315539 0.005239788 13 1 -0.003085536 0.001693109 -0.000379194 14 1 -0.001680275 0.001268132 -0.001002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.006799828 RMS 0.002423710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004863118 RMS 0.001283543 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.20D-03 DEPred=-1.31D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 2.0516D+00 1.2890D+00 Trust test= 9.19D-01 RLast= 4.30D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00693 0.00801 0.01422 0.01761 Eigenvalues --- 0.02015 0.02275 0.02587 0.02857 0.03298 Eigenvalues --- 0.04325 0.05689 0.06721 0.07930 0.10047 Eigenvalues --- 0.10592 0.11139 0.11259 0.13731 0.15062 Eigenvalues --- 0.15420 0.17113 0.25256 0.25720 0.27423 Eigenvalues --- 0.27586 0.27877 0.28499 0.29021 0.29438 Eigenvalues --- 0.34245 0.41079 0.43803 0.55587 0.64311 Eigenvalues --- 0.75749 RFO step: Lambda=-1.19938322D-03 EMin= 3.46573788D-03 Quartic linear search produced a step of 0.08252. Iteration 1 RMS(Cart)= 0.03943277 RMS(Int)= 0.00112555 Iteration 2 RMS(Cart)= 0.00119275 RMS(Int)= 0.00034747 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00034747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 -0.00031 0.00000 -0.00067 -0.00067 2.05299 R2 2.53885 -0.00063 -0.00028 -0.00235 -0.00267 2.53618 R3 2.84252 0.00029 0.00071 -0.00547 -0.00493 2.83759 R4 2.05551 -0.00024 0.00017 -0.00058 -0.00041 2.05510 R5 2.76232 0.00391 -0.00022 0.00013 0.00003 2.76235 R6 2.05649 -0.00041 0.00005 -0.00185 -0.00180 2.05469 R7 2.53182 0.00486 -0.00081 0.00596 0.00532 2.53714 R8 2.05419 -0.00028 0.00023 -0.00069 -0.00046 2.05373 R9 2.83024 0.00350 -0.00125 0.00950 0.00831 2.83855 R10 2.10251 -0.00035 0.00379 -0.00682 -0.00303 2.09948 R11 2.09206 0.00059 -0.00023 0.00227 0.00204 2.09410 R12 2.91667 0.00023 -0.00095 -0.01049 -0.01158 2.90509 R13 2.10127 -0.00007 -0.00074 0.00526 0.00452 2.10579 R14 2.07820 0.00167 -0.00015 0.01094 0.01079 2.08899 A1 2.14032 0.00002 -0.00047 -0.00359 -0.00376 2.13655 A2 2.02368 0.00048 -0.00091 0.00503 0.00438 2.02806 A3 2.11828 -0.00049 0.00136 -0.00097 -0.00024 2.11804 A4 2.13995 -0.00041 -0.00001 -0.00536 -0.00528 2.13467 A5 2.10386 -0.00028 0.00058 -0.00060 -0.00044 2.10342 A6 2.03910 0.00069 -0.00056 0.00647 0.00600 2.04510 A7 2.04131 0.00041 -0.00015 0.00334 0.00333 2.04465 A8 2.09952 -0.00014 -0.00029 0.00196 0.00137 2.10089 A9 2.14235 -0.00026 0.00044 -0.00529 -0.00470 2.13765 A10 2.14383 -0.00007 -0.00020 -0.00786 -0.00790 2.13593 A11 2.11159 -0.00009 0.00043 0.01473 0.01477 2.12636 A12 2.02688 0.00017 -0.00021 -0.00643 -0.00647 2.02041 A13 1.87728 0.00201 -0.00115 0.02625 0.02526 1.90254 A14 1.93978 -0.00001 0.00143 -0.01987 -0.01818 1.92160 A15 1.96977 -0.00218 0.00331 -0.01167 -0.00926 1.96051 A16 1.83516 0.00017 0.00077 0.02492 0.02566 1.86083 A17 1.94285 -0.00199 -0.00263 -0.02466 -0.02680 1.91605 A18 1.89465 0.00211 -0.00186 0.00699 0.00502 1.89967 A19 1.93246 0.00360 -0.00064 0.04118 0.03963 1.97209 A20 1.88884 -0.00186 0.00057 -0.01628 -0.01678 1.87205 A21 1.94907 -0.00138 -0.00346 -0.02143 -0.02543 1.92364 A22 1.88307 0.00123 0.00361 0.02233 0.02578 1.90884 A23 1.91468 -0.00056 -0.00147 0.01534 0.01442 1.92910 A24 1.89395 -0.00105 0.00195 -0.04187 -0.04057 1.85338 D1 -0.00109 -0.00006 0.00039 -0.00671 -0.00620 -0.00729 D2 -3.11669 -0.00042 0.00025 -0.03120 -0.03045 3.13605 D3 -3.09477 -0.00040 0.00113 -0.01905 -0.01775 -3.11253 D4 0.07281 -0.00076 0.00099 -0.04354 -0.04200 0.03081 D5 2.65018 -0.00054 0.00517 0.05413 0.05971 2.70989 D6 -1.57252 0.00190 0.00950 0.09507 0.10415 -1.46837 D7 0.51105 -0.00142 0.01020 0.02011 0.03098 0.54203 D8 -0.53628 -0.00023 0.00448 0.06547 0.07037 -0.46591 D9 1.52421 0.00220 0.00881 0.10641 0.11481 1.63902 D10 -2.67541 -0.00111 0.00952 0.03145 0.04165 -2.63376 D11 -2.92594 0.00011 -0.00343 0.00421 0.00059 -2.92535 D12 0.21767 0.00005 -0.00325 0.00181 -0.00136 0.21630 D13 0.24019 -0.00021 -0.00357 -0.01874 -0.02228 0.21790 D14 -2.89939 -0.00027 -0.00339 -0.02114 -0.02424 -2.92363 D15 3.11701 0.00019 0.00042 0.01094 0.01098 3.12799 D16 0.02223 -0.00004 -0.00002 -0.00088 -0.00126 0.02097 D17 -0.02244 0.00012 0.00061 0.00838 0.00890 -0.01354 D18 -3.11722 -0.00011 0.00017 -0.00344 -0.00334 -3.12056 D19 1.64992 -0.00117 0.00215 0.02280 0.02472 1.67463 D20 -2.63319 0.00017 0.00318 0.05709 0.06013 -2.57306 D21 -0.49991 0.00134 0.00409 0.04302 0.04696 -0.45294 D22 -1.44786 -0.00138 0.00173 0.01183 0.01332 -1.43454 D23 0.55221 -0.00004 0.00276 0.04611 0.04874 0.60095 D24 2.68550 0.00113 0.00367 0.03204 0.03557 2.72107 D25 0.71634 -0.00034 -0.00655 -0.06717 -0.07371 0.64263 D26 -1.34766 -0.00088 -0.00900 -0.08437 -0.09355 -1.44121 D27 2.87537 -0.00002 -0.01259 -0.05560 -0.06788 2.80749 D28 -1.39661 0.00004 -0.00556 -0.07499 -0.08063 -1.47724 D29 2.82257 -0.00050 -0.00801 -0.09220 -0.10046 2.72211 D30 0.76241 0.00036 -0.01160 -0.06342 -0.07480 0.68762 D31 2.87476 -0.00031 -0.00381 -0.09554 -0.09953 2.77524 D32 0.81076 -0.00085 -0.00627 -0.11275 -0.11936 0.69140 D33 -1.24940 0.00001 -0.00985 -0.08397 -0.09369 -1.34309 Item Value Threshold Converged? Maximum Force 0.004863 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.123265 0.001800 NO RMS Displacement 0.039367 0.001200 NO Predicted change in Energy=-6.735353D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340944 1.175311 -0.341919 2 1 0 -3.425339 1.221177 -0.389186 3 6 0 -1.680397 0.041328 -0.060913 4 1 0 -2.194072 -0.895468 0.142149 5 6 0 -0.219438 0.025255 -0.014826 6 1 0 0.265479 -0.947584 0.010740 7 6 0 0.472138 1.175995 -0.005239 8 1 0 1.557618 1.202299 0.041091 9 6 0 -0.213492 2.512452 -0.014120 10 1 0 -0.295839 2.883836 1.029722 11 1 0 0.400396 3.251742 -0.566018 12 6 0 -1.609263 2.448585 -0.655261 13 1 0 -1.509974 2.508728 -1.763536 14 1 0 -2.215394 3.321966 -0.352238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086393 0.000000 3 C 1.342090 2.131814 0.000000 4 H 2.131670 2.505698 1.087512 0.000000 5 C 2.435242 3.442118 1.461774 2.184388 0.000000 6 H 3.380014 4.299489 2.183922 2.463611 1.087297 7 C 2.833158 3.916604 2.433922 3.379550 1.342599 8 H 3.917424 5.001536 3.441366 4.299537 2.132250 9 C 2.534058 3.481957 2.874101 3.944748 2.487204 10 H 2.997150 3.817264 3.344598 4.321367 3.044405 11 H 3.446264 4.334826 3.858962 4.942885 3.331399 12 C 1.501589 2.208044 2.480564 3.487199 2.866060 13 H 2.118846 2.686122 3.002672 3.960831 3.300168 14 H 2.150349 2.424592 3.336718 4.246366 3.868590 6 7 8 9 10 6 H 0.000000 7 C 2.133670 0.000000 8 H 2.508494 1.086787 0.000000 9 C 3.493119 1.502094 2.203720 0.000000 10 H 4.004145 2.139545 2.690774 1.110997 0.000000 11 H 4.240895 2.151359 2.430629 1.108151 1.779462 12 C 3.936011 2.524728 3.473798 1.537309 2.180297 13 H 4.271578 2.965899 3.791247 2.177461 3.068733 14 H 4.951318 3.456650 4.345494 2.185692 2.405507 11 12 13 14 11 H 0.000000 12 C 2.166047 0.000000 13 H 2.373949 1.114338 0.000000 14 H 2.625451 1.105447 1.775032 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 -0.193706 1.408346 0.056156 2 1 0 -0.216495 2.487027 0.183351 3 6 0 -1.304681 0.656196 0.090929 4 1 0 -2.291078 1.083650 0.255204 5 6 0 -1.226670 -0.791974 -0.092104 6 1 0 -2.161030 -1.321785 -0.260886 7 6 0 -0.040084 -1.418677 -0.049340 8 1 0 0.054428 -2.494734 -0.168814 9 6 0 1.239233 -0.675900 0.211268 10 1 0 1.484150 -0.745411 1.292701 11 1 0 2.075957 -1.155373 -0.334622 12 6 0 1.153468 0.800380 -0.208923 13 1 0 1.344738 0.884793 -1.303473 14 1 0 1.943974 1.391611 0.288629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1035694 5.0211942 2.6677620 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0585195583 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996546 -0.001767 -0.000623 -0.083016 Ang= -9.53 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(RPM6) = 0.312167714984E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 -0.000657491 -0.000638617 0.000428706 2 1 0.000046803 0.000360228 -0.000064765 3 6 -0.002430784 -0.001457244 -0.000111435 4 1 0.000186671 -0.000047772 0.000071256 5 6 0.002094894 0.000093450 0.000450362 6 1 0.000014893 0.000088897 0.000004618 7 6 0.001403433 -0.000181103 0.001648288 8 1 0.000002584 0.000031158 -0.000085707 9 6 0.000312128 0.000553036 -0.002172414 10 1 0.000750786 -0.000508983 -0.000132450 11 1 0.000438148 0.000495354 0.001263856 12 6 -0.002987398 -0.000766050 -0.002175504 13 1 -0.000099005 0.001031223 0.000429376 14 1 0.000924337 0.000946422 0.000445813 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987398 RMS 0.001023894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002770531 RMS 0.000644655 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -5.33D-04 DEPred=-6.74D-04 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.1678D+00 1.0903D+00 Trust test= 7.91D-01 RLast= 3.63D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00697 0.00824 0.01456 0.01763 Eigenvalues --- 0.01982 0.02326 0.02522 0.02866 0.03619 Eigenvalues --- 0.04699 0.05940 0.06723 0.08136 0.10064 Eigenvalues --- 0.10585 0.11138 0.11280 0.13849 0.14968 Eigenvalues --- 0.15743 0.17023 0.25385 0.25583 0.27368 Eigenvalues --- 0.27580 0.27882 0.28493 0.29022 0.29577 Eigenvalues --- 0.34342 0.41216 0.43835 0.55096 0.64646 Eigenvalues --- 0.73465 RFO step: Lambda=-2.85300885D-04 EMin= 3.28837626D-03 Quartic linear search produced a step of -0.09868. Iteration 1 RMS(Cart)= 0.01947271 RMS(Int)= 0.00026218 Iteration 2 RMS(Cart)= 0.00029914 RMS(Int)= 0.00007882 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05299 -0.00003 0.00007 0.00012 0.00019 2.05317 R2 2.53618 0.00134 0.00026 0.00047 0.00073 2.53691 R3 2.83759 0.00145 0.00049 0.00091 0.00140 2.83899 R4 2.05510 -0.00003 0.00004 -0.00089 -0.00085 2.05425 R5 2.76235 0.00277 0.00000 0.00623 0.00622 2.76857 R6 2.05469 -0.00007 0.00018 -0.00066 -0.00048 2.05421 R7 2.53714 0.00048 -0.00053 0.00121 0.00067 2.53781 R8 2.05373 0.00000 0.00005 -0.00028 -0.00024 2.05349 R9 2.83855 0.00064 -0.00082 -0.00128 -0.00211 2.83644 R10 2.09948 -0.00035 0.00030 0.00288 0.00318 2.10266 R11 2.09410 -0.00006 -0.00020 -0.00090 -0.00110 2.09300 R12 2.90509 0.00222 0.00114 0.00337 0.00454 2.90963 R13 2.10579 -0.00038 -0.00045 -0.00543 -0.00588 2.09992 R14 2.08899 0.00036 -0.00106 0.00418 0.00312 2.09211 A1 2.13655 0.00031 0.00037 0.00299 0.00339 2.13995 A2 2.02806 -0.00048 -0.00043 -0.00721 -0.00760 2.02046 A3 2.11804 0.00017 0.00002 0.00398 0.00391 2.12195 A4 2.13467 0.00033 0.00052 0.00282 0.00339 2.13805 A5 2.10342 -0.00026 0.00004 0.00110 0.00105 2.10447 A6 2.04510 -0.00007 -0.00059 -0.00393 -0.00447 2.04063 A7 2.04465 -0.00012 -0.00033 -0.00373 -0.00402 2.04063 A8 2.10089 0.00034 -0.00014 0.00536 0.00515 2.10604 A9 2.13765 -0.00022 0.00046 -0.00163 -0.00113 2.13651 A10 2.13593 0.00023 0.00078 0.00109 0.00191 2.13785 A11 2.12636 -0.00039 -0.00146 -0.00179 -0.00332 2.12304 A12 2.02041 0.00017 0.00064 0.00072 0.00140 2.02181 A13 1.90254 -0.00108 -0.00249 -0.01405 -0.01649 1.88605 A14 1.92160 -0.00018 0.00179 0.00769 0.00918 1.93078 A15 1.96051 0.00096 0.00091 0.01325 0.01400 1.97451 A16 1.86083 -0.00038 -0.00253 -0.01003 -0.01251 1.84832 A17 1.91605 0.00015 0.00264 -0.01099 -0.00831 1.90774 A18 1.89967 0.00046 -0.00050 0.01289 0.01219 1.91186 A19 1.97209 -0.00055 -0.00391 0.00603 0.00203 1.97412 A20 1.87205 0.00073 0.00166 0.00625 0.00799 1.88004 A21 1.92364 0.00090 0.00251 0.00892 0.01156 1.93519 A22 1.90884 -0.00007 -0.00254 0.00862 0.00610 1.91495 A23 1.92910 -0.00076 -0.00142 -0.01507 -0.01654 1.91256 A24 1.85338 -0.00019 0.00400 -0.01539 -0.01139 1.84200 D1 -0.00729 0.00019 0.00061 -0.00442 -0.00389 -0.01118 D2 3.13605 0.00068 0.00300 0.00136 0.00424 3.14029 D3 -3.11253 0.00001 0.00175 0.00369 0.00538 -3.10714 D4 0.03081 0.00050 0.00414 0.00948 0.01351 0.04432 D5 2.70989 0.00003 -0.00589 0.03646 0.03045 2.74034 D6 -1.46837 0.00011 -0.01028 0.05513 0.04484 -1.42352 D7 0.54203 0.00075 -0.00306 0.04498 0.04184 0.58387 D8 -0.46591 0.00022 -0.00694 0.02902 0.02198 -0.44393 D9 1.63902 0.00030 -0.01133 0.04768 0.03637 1.67539 D10 -2.63376 0.00094 -0.00411 0.03753 0.03337 -2.60040 D11 -2.92535 -0.00034 -0.00006 -0.02684 -0.02686 -2.95221 D12 0.21630 -0.00029 0.00013 -0.02921 -0.02911 0.18719 D13 0.21790 0.00012 0.00220 -0.02135 -0.01918 0.19872 D14 -2.92363 0.00018 0.00239 -0.02372 -0.02143 -2.94506 D15 3.12799 -0.00009 -0.00108 0.00834 0.00734 3.13533 D16 0.02097 -0.00023 0.00012 0.00766 0.00786 0.02883 D17 -0.01354 -0.00003 -0.00088 0.00584 0.00496 -0.00858 D18 -3.12056 -0.00017 0.00033 0.00516 0.00548 -3.11508 D19 1.67463 0.00047 -0.00244 0.01322 0.01079 1.68543 D20 -2.57306 -0.00072 -0.00593 -0.00270 -0.00867 -2.58173 D21 -0.45294 0.00040 -0.00463 0.02820 0.02369 -0.42925 D22 -1.43454 0.00033 -0.00131 0.01257 0.01126 -1.42328 D23 0.60095 -0.00086 -0.00481 -0.00335 -0.00820 0.59275 D24 2.72107 0.00026 -0.00351 0.02755 0.02416 2.74523 D25 0.64263 -0.00031 0.00727 -0.04375 -0.03658 0.60605 D26 -1.44121 -0.00083 0.00923 -0.06142 -0.05227 -1.49348 D27 2.80749 -0.00012 0.00670 -0.03910 -0.03256 2.77492 D28 -1.47724 0.00031 0.00796 -0.02706 -0.01908 -1.49633 D29 2.72211 -0.00021 0.00991 -0.04473 -0.03478 2.68733 D30 0.68762 0.00051 0.00738 -0.02241 -0.01507 0.67255 D31 2.77524 0.00042 0.00982 -0.01622 -0.00630 2.76893 D32 0.69140 -0.00010 0.01178 -0.03389 -0.02200 0.66940 D33 -1.34309 0.00061 0.00925 -0.01157 -0.00229 -1.34538 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.067405 0.001800 NO RMS Displacement 0.019460 0.001200 NO Predicted change in Energy=-1.536941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343044 1.170112 -0.347323 2 1 0 -3.426921 1.215966 -0.407113 3 6 0 -1.681143 0.035731 -0.069273 4 1 0 -2.190128 -0.905310 0.123294 5 6 0 -0.217701 0.024317 -0.001260 6 1 0 0.265186 -0.948414 0.046410 7 6 0 0.477012 1.173620 -0.001572 8 1 0 1.561954 1.199870 0.053621 9 6 0 -0.208904 2.508309 -0.034088 10 1 0 -0.281600 2.884379 1.010584 11 1 0 0.405672 3.249581 -0.581372 12 6 0 -1.617464 2.449568 -0.653134 13 1 0 -1.545480 2.541717 -1.758194 14 1 0 -2.205960 3.326177 -0.320136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086493 0.000000 3 C 1.342477 2.134206 0.000000 4 H 2.133598 2.512131 1.087063 0.000000 5 C 2.439198 3.447295 1.465066 2.184077 0.000000 6 H 3.383199 4.303705 2.184060 2.456896 1.087041 7 C 2.841174 3.925169 2.440698 3.383959 1.342953 8 H 3.925640 5.010131 3.447898 4.302878 2.133567 9 C 2.538393 3.487826 2.877910 3.950040 2.484224 10 H 3.005358 3.832298 3.352552 4.334917 3.034446 11 H 3.454622 4.342203 3.865990 4.949531 3.335784 12 C 1.502330 2.203732 2.484262 3.490844 2.875086 13 H 2.123197 2.668868 3.025033 3.979644 3.344715 14 H 2.160590 2.439529 3.341467 4.254688 3.867446 6 7 8 9 10 6 H 0.000000 7 C 2.133120 0.000000 8 H 2.509340 1.086662 0.000000 9 C 3.490011 1.500978 2.203552 0.000000 10 H 3.989851 2.127592 2.674330 1.112678 0.000000 11 H 4.247000 2.156589 2.437523 1.107569 1.772016 12 C 3.947152 2.537599 3.488545 1.539711 2.177510 13 H 4.326213 3.007971 3.839189 2.181764 3.062832 14 H 4.951065 3.454465 4.342586 2.176916 2.381000 11 12 13 14 11 H 0.000000 12 C 2.176752 0.000000 13 H 2.385996 1.111229 0.000000 14 H 2.625783 1.107095 1.766246 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 -0.136413 1.417815 0.056523 2 1 0 -0.112062 2.497556 0.174992 3 6 0 -1.278606 0.712822 0.081527 4 1 0 -2.249260 1.178495 0.232139 5 6 0 -1.259820 -0.742682 -0.084525 6 1 0 -2.217975 -1.233082 -0.236530 7 6 0 -0.101366 -1.421146 -0.049986 8 1 0 -0.053591 -2.500748 -0.164051 9 6 0 1.208656 -0.730486 0.194483 10 1 0 1.451107 -0.823566 1.276429 11 1 0 2.027615 -1.244870 -0.345355 12 6 0 1.189610 0.758597 -0.196639 13 1 0 1.419069 0.864991 -1.278702 14 1 0 2.002730 1.291712 0.332780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0829094 5.0180686 2.6535339 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 132.9544611566 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.001304 0.000873 0.021086 Ang= -2.42 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(RPM6) = 0.310799034579E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246641 0.000095936 -0.000645075 2 1 0.000008317 -0.000109935 0.000166696 3 6 -0.000042136 0.000224606 0.000733932 4 1 -0.000126667 0.000042346 -0.000024177 5 6 0.000442160 0.000211491 -0.000263200 6 1 0.000104621 -0.000023148 -0.000023408 7 6 -0.000359715 -0.000929006 0.000097813 8 1 -0.000057325 -0.000029667 0.000009075 9 6 -0.000229156 0.001077432 0.000333648 10 1 0.000376198 -0.000047135 -0.000054644 11 1 -0.000107113 -0.000356921 0.000031292 12 6 -0.000547047 0.000188801 -0.000233146 13 1 0.000396642 0.000111395 -0.000676569 14 1 -0.000105420 -0.000456195 0.000547763 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077432 RMS 0.000365490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707744 RMS 0.000203139 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.37D-04 DEPred=-1.54D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.1678D+00 4.3762D-01 Trust test= 8.91D-01 RLast= 1.46D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00274 0.00700 0.00851 0.01476 0.01762 Eigenvalues --- 0.02101 0.02356 0.02710 0.02952 0.03634 Eigenvalues --- 0.04630 0.05824 0.06758 0.08286 0.10122 Eigenvalues --- 0.10605 0.11230 0.11405 0.14057 0.15003 Eigenvalues --- 0.15750 0.17580 0.25544 0.25890 0.27293 Eigenvalues --- 0.27588 0.27905 0.28552 0.29033 0.29514 Eigenvalues --- 0.34245 0.41191 0.43901 0.54360 0.64791 Eigenvalues --- 0.73475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-9.40462620D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92501 0.07499 Iteration 1 RMS(Cart)= 0.00819322 RMS(Int)= 0.00007026 Iteration 2 RMS(Cart)= 0.00007246 RMS(Int)= 0.00001871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05317 -0.00002 -0.00001 0.00014 0.00013 2.05330 R2 2.53691 -0.00005 -0.00005 0.00068 0.00062 2.53754 R3 2.83899 -0.00015 -0.00011 -0.00150 -0.00161 2.83738 R4 2.05425 0.00002 0.00006 -0.00004 0.00003 2.05428 R5 2.76857 0.00005 -0.00047 -0.00012 -0.00059 2.76799 R6 2.05421 0.00007 0.00004 -0.00023 -0.00019 2.05401 R7 2.53781 -0.00055 -0.00005 -0.00145 -0.00150 2.53631 R8 2.05349 -0.00006 0.00002 -0.00003 -0.00001 2.05348 R9 2.83644 0.00057 0.00016 0.00238 0.00254 2.83898 R10 2.10266 -0.00009 -0.00024 -0.00162 -0.00186 2.10080 R11 2.09300 -0.00031 0.00008 -0.00163 -0.00154 2.09146 R12 2.90963 0.00025 -0.00034 0.00201 0.00168 2.91131 R13 2.09992 0.00071 0.00044 0.00013 0.00057 2.10049 R14 2.09211 -0.00014 -0.00023 0.00040 0.00017 2.09227 A1 2.13995 -0.00024 -0.00025 -0.00558 -0.00586 2.13409 A2 2.02046 0.00006 0.00057 0.00219 0.00274 2.02320 A3 2.12195 0.00019 -0.00029 0.00392 0.00357 2.12552 A4 2.13805 -0.00017 -0.00025 -0.00292 -0.00318 2.13487 A5 2.10447 0.00006 -0.00008 0.00091 0.00079 2.10526 A6 2.04063 0.00011 0.00034 0.00209 0.00243 2.04305 A7 2.04063 0.00018 0.00030 0.00263 0.00293 2.04356 A8 2.10604 -0.00018 -0.00039 -0.00318 -0.00357 2.10247 A9 2.13651 0.00001 0.00008 0.00055 0.00064 2.13716 A10 2.13785 -0.00015 -0.00014 -0.00089 -0.00103 2.13681 A11 2.12304 0.00024 0.00025 0.00298 0.00322 2.12626 A12 2.02181 -0.00009 -0.00010 -0.00201 -0.00211 2.01969 A13 1.88605 -0.00022 0.00124 -0.00292 -0.00169 1.88436 A14 1.93078 0.00009 -0.00069 -0.00105 -0.00171 1.92907 A15 1.97451 -0.00022 -0.00105 0.00109 0.00006 1.97457 A16 1.84832 -0.00005 0.00094 0.00120 0.00213 1.85045 A17 1.90774 0.00044 0.00062 -0.00109 -0.00048 1.90726 A18 1.91186 -0.00002 -0.00091 0.00269 0.00179 1.91365 A19 1.97412 -0.00017 -0.00015 0.00028 0.00008 1.97420 A20 1.88004 0.00028 -0.00060 0.00534 0.00475 1.88479 A21 1.93519 -0.00022 -0.00087 -0.00669 -0.00758 1.92761 A22 1.91495 -0.00020 -0.00046 0.00331 0.00287 1.91782 A23 1.91256 0.00011 0.00124 -0.00683 -0.00562 1.90694 A24 1.84200 0.00023 0.00085 0.00531 0.00618 1.84818 D1 -0.01118 0.00011 0.00029 0.00399 0.00424 -0.00694 D2 3.14029 -0.00009 -0.00032 -0.00607 -0.00643 3.13386 D3 -3.10714 -0.00006 -0.00040 -0.01048 -0.01090 -3.11805 D4 0.04432 -0.00027 -0.00101 -0.02054 -0.02157 0.02275 D5 2.74034 -0.00007 -0.00228 0.00809 0.00577 2.74610 D6 -1.42352 -0.00024 -0.00336 0.01615 0.01277 -1.41076 D7 0.58387 0.00007 -0.00314 0.02198 0.01881 0.60268 D8 -0.44393 0.00008 -0.00165 0.02142 0.01978 -0.42415 D9 1.67539 -0.00008 -0.00273 0.02949 0.02678 1.70217 D10 -2.60040 0.00023 -0.00250 0.03532 0.03282 -2.56758 D11 -2.95221 0.00019 0.00201 0.00952 0.01152 -2.94069 D12 0.18719 0.00024 0.00218 0.01037 0.01252 0.19972 D13 0.19872 -0.00001 0.00144 0.00002 0.00143 0.20015 D14 -2.94506 0.00004 0.00161 0.00087 0.00243 -2.94263 D15 3.13533 -0.00002 -0.00055 0.00121 0.00067 3.13600 D16 0.02883 0.00004 -0.00059 -0.00150 -0.00209 0.02674 D17 -0.00858 0.00003 -0.00037 0.00211 0.00173 -0.00685 D18 -3.11508 0.00009 -0.00041 -0.00060 -0.00103 -3.11611 D19 1.68543 0.00008 -0.00081 0.00037 -0.00043 1.68499 D20 -2.58173 -0.00006 0.00065 -0.00043 0.00023 -2.58150 D21 -0.42925 -0.00018 -0.00178 0.00308 0.00132 -0.42794 D22 -1.42328 0.00014 -0.00084 -0.00218 -0.00303 -1.42631 D23 0.59275 0.00000 0.00061 -0.00298 -0.00237 0.59038 D24 2.74523 -0.00012 -0.00181 0.00054 -0.00128 2.74395 D25 0.60605 0.00002 0.00274 -0.01290 -0.01015 0.59590 D26 -1.49348 -0.00008 0.00392 -0.02222 -0.01830 -1.51178 D27 2.77492 -0.00030 0.00244 -0.02661 -0.02416 2.75077 D28 -1.49633 0.00013 0.00143 -0.00913 -0.00770 -1.50402 D29 2.68733 0.00003 0.00261 -0.01845 -0.01585 2.67148 D30 0.67255 -0.00019 0.00113 -0.02284 -0.02171 0.65084 D31 2.76893 -0.00004 0.00047 -0.01146 -0.01099 2.75795 D32 0.66940 -0.00014 0.00165 -0.02078 -0.01914 0.65026 D33 -1.34538 -0.00036 0.00017 -0.02517 -0.02500 -1.37038 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.035183 0.001800 NO RMS Displacement 0.008189 0.001200 NO Predicted change in Energy=-2.633718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340285 1.169015 -0.357349 2 1 0 -3.424277 1.208725 -0.420594 3 6 0 -1.680116 0.036935 -0.064599 4 1 0 -2.193405 -0.901039 0.131559 5 6 0 -0.216940 0.022354 0.001799 6 1 0 0.266602 -0.949854 0.051134 7 6 0 0.475811 1.171909 -0.000889 8 1 0 1.560832 1.198553 0.052384 9 6 0 -0.208197 2.508997 -0.037005 10 1 0 -0.280325 2.885562 1.006478 11 1 0 0.408868 3.245896 -0.585742 12 6 0 -1.618025 2.451162 -0.655462 13 1 0 -1.551108 2.558743 -1.759749 14 1 0 -2.207955 3.318665 -0.301518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086561 0.000000 3 C 1.342807 2.131179 0.000000 4 H 2.132071 2.504201 1.087078 0.000000 5 C 2.439757 3.445708 1.464755 2.185385 0.000000 6 H 3.384128 4.301695 2.185602 2.461805 1.086938 7 C 2.838568 3.922779 2.437263 3.382214 1.342158 8 H 3.922686 5.007506 3.444820 4.302191 2.132247 9 C 2.538498 3.490132 2.877221 3.949406 2.486961 10 H 3.008320 3.838326 3.349820 4.331709 3.035022 11 H 3.453033 4.344000 3.864308 4.948072 3.335875 12 C 1.501477 2.204849 2.486256 3.491091 2.879955 13 H 2.126234 2.669203 3.041331 3.994957 3.363974 14 H 2.154443 2.438332 3.332342 4.241895 3.862876 6 7 8 9 10 6 H 0.000000 7 C 2.132687 0.000000 8 H 2.508124 1.086654 0.000000 9 C 3.492399 1.502323 2.203342 0.000000 10 H 3.990266 2.126767 2.673229 1.111693 0.000000 11 H 4.246194 2.155912 2.434304 1.106753 1.772003 12 C 3.951962 2.539509 3.489299 1.540601 2.177197 13 H 4.346679 3.020810 3.849429 2.184886 3.061651 14 H 4.946519 3.449861 4.338649 2.173606 2.369428 11 12 13 14 11 H 0.000000 12 C 2.178247 0.000000 13 H 2.385786 1.111530 0.000000 14 H 2.633219 1.107184 1.770697 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 -0.087529 1.420722 0.048992 2 1 0 -0.032010 2.499634 0.165101 3 6 0 -1.252925 0.754653 0.085536 4 1 0 -2.204726 1.256740 0.239557 5 6 0 -1.286702 -0.699774 -0.084772 6 1 0 -2.260516 -1.157679 -0.237888 7 6 0 -0.151719 -1.415358 -0.050997 8 1 0 -0.140159 -2.495573 -0.168552 9 6 0 1.183570 -0.771843 0.193678 10 1 0 1.421107 -0.875251 1.274763 11 1 0 1.981329 -1.315311 -0.347732 12 6 0 1.217285 0.718753 -0.194181 13 1 0 1.467714 0.823327 -1.272072 14 1 0 2.035386 1.221196 0.357289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0862300 5.0118574 2.6522694 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 132.9459665918 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.000256 0.000455 0.017188 Ang= -1.97 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(RPM6) = 0.310619538037E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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 0.000219232 -0.000819613 0.000431019 2 1 -0.000064971 0.000270952 -0.000127927 3 6 -0.000387695 0.000077495 -0.000457907 4 1 0.000088712 -0.000093355 0.000061580 5 6 -0.000257773 0.000110085 0.000256796 6 1 -0.000040655 -0.000069578 -0.000030427 7 6 0.000420992 0.000441128 -0.000162093 8 1 0.000059228 0.000015178 0.000038137 9 6 -0.000252046 -0.000537016 -0.000125803 10 1 0.000364327 0.000214794 0.000287786 11 1 -0.000081395 -0.000079887 -0.000133768 12 6 -0.000189864 0.000376934 0.000156854 13 1 0.000357665 0.000065181 -0.000110234 14 1 -0.000235756 0.000027702 -0.000084013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819613 RMS 0.000267795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349601 RMS 0.000154218 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.79D-05 DEPred=-2.63D-05 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 8.32D-02 DXNew= 2.1678D+00 2.4957D-01 Trust test= 6.82D-01 RLast= 8.32D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00232 0.00769 0.00868 0.01565 0.01775 Eigenvalues --- 0.02161 0.02387 0.02724 0.03116 0.03658 Eigenvalues --- 0.04801 0.05776 0.06672 0.08425 0.10165 Eigenvalues --- 0.10606 0.11250 0.11677 0.13984 0.15207 Eigenvalues --- 0.15820 0.17430 0.25683 0.25892 0.27340 Eigenvalues --- 0.27862 0.27973 0.28976 0.29036 0.29547 Eigenvalues --- 0.34155 0.41096 0.44018 0.53878 0.65400 Eigenvalues --- 0.73124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.90499939D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75926 0.24121 -0.00047 Iteration 1 RMS(Cart)= 0.00235629 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05330 0.00008 -0.00003 0.00030 0.00027 2.05357 R2 2.53754 -0.00030 -0.00015 -0.00072 -0.00087 2.53667 R3 2.83738 0.00034 0.00039 0.00047 0.00086 2.83824 R4 2.05428 0.00005 -0.00001 -0.00002 -0.00003 2.05425 R5 2.76799 0.00012 0.00014 0.00063 0.00078 2.76876 R6 2.05401 0.00004 0.00005 0.00024 0.00028 2.05430 R7 2.53631 0.00035 0.00036 0.00002 0.00038 2.53669 R8 2.05348 0.00006 0.00000 -0.00002 -0.00002 2.05346 R9 2.83898 -0.00024 -0.00061 0.00026 -0.00035 2.83863 R10 2.10080 0.00032 0.00045 0.00007 0.00052 2.10132 R11 2.09146 -0.00003 0.00037 -0.00043 -0.00006 2.09140 R12 2.91131 0.00007 -0.00040 -0.00028 -0.00069 2.91063 R13 2.10049 0.00014 -0.00014 0.00086 0.00072 2.10121 R14 2.09227 0.00012 -0.00004 0.00019 0.00015 2.09242 A1 2.13409 0.00027 0.00141 0.00123 0.00264 2.13673 A2 2.02320 -0.00032 -0.00066 -0.00232 -0.00298 2.02022 A3 2.12552 0.00004 -0.00086 0.00108 0.00023 2.12575 A4 2.13487 0.00021 0.00077 0.00139 0.00216 2.13703 A5 2.10526 -0.00015 -0.00019 -0.00098 -0.00117 2.10409 A6 2.04305 -0.00006 -0.00059 -0.00041 -0.00099 2.04206 A7 2.04356 -0.00020 -0.00071 -0.00085 -0.00155 2.04201 A8 2.10247 0.00026 0.00086 0.00112 0.00199 2.10445 A9 2.13716 -0.00006 -0.00016 -0.00028 -0.00044 2.13672 A10 2.13681 0.00013 0.00025 0.00004 0.00029 2.13711 A11 2.12626 -0.00023 -0.00078 0.00009 -0.00069 2.12558 A12 2.01969 0.00010 0.00051 -0.00017 0.00034 2.02003 A13 1.88436 -0.00015 0.00040 -0.00188 -0.00148 1.88288 A14 1.92907 0.00000 0.00042 -0.00098 -0.00056 1.92851 A15 1.97457 0.00007 -0.00001 0.00030 0.00029 1.97486 A16 1.85045 -0.00005 -0.00052 0.00124 0.00072 1.85117 A17 1.90726 0.00029 0.00011 0.00199 0.00210 1.90936 A18 1.91365 -0.00016 -0.00043 -0.00057 -0.00099 1.91266 A19 1.97420 0.00004 -0.00002 0.00104 0.00104 1.97524 A20 1.88479 0.00016 -0.00114 0.00080 -0.00034 1.88445 A21 1.92761 -0.00011 0.00183 -0.00329 -0.00146 1.92615 A22 1.91782 -0.00035 -0.00069 0.00026 -0.00043 1.91739 A23 1.90694 0.00022 0.00135 0.00115 0.00250 1.90944 A24 1.84818 0.00002 -0.00149 -0.00003 -0.00153 1.84665 D1 -0.00694 -0.00009 -0.00102 -0.00136 -0.00238 -0.00932 D2 3.13386 -0.00007 0.00155 -0.00023 0.00132 3.13518 D3 -3.11805 -0.00003 0.00263 -0.00061 0.00202 -3.11602 D4 0.02275 -0.00001 0.00520 0.00052 0.00572 0.02847 D5 2.74610 0.00015 -0.00137 0.00401 0.00264 2.74874 D6 -1.41076 -0.00014 -0.00305 0.00558 0.00252 -1.40823 D7 0.60268 -0.00008 -0.00451 0.00422 -0.00028 0.60240 D8 -0.42415 0.00011 -0.00475 0.00336 -0.00140 -0.42555 D9 1.70217 -0.00019 -0.00643 0.00492 -0.00151 1.70066 D10 -2.56758 -0.00013 -0.00789 0.00357 -0.00431 -2.57189 D11 -2.94069 0.00002 -0.00279 -0.00195 -0.00473 -2.94542 D12 0.19972 -0.00012 -0.00303 -0.00345 -0.00647 0.19324 D13 0.20015 0.00004 -0.00035 -0.00088 -0.00123 0.19892 D14 -2.94263 -0.00010 -0.00060 -0.00238 -0.00297 -2.94560 D15 3.13600 0.00015 -0.00016 0.00062 0.00046 3.13646 D16 0.02674 0.00016 0.00051 0.00189 0.00240 0.02914 D17 -0.00685 0.00000 -0.00041 -0.00096 -0.00137 -0.00822 D18 -3.11611 0.00001 0.00025 0.00031 0.00056 -3.11555 D19 1.68499 0.00022 0.00011 0.00354 0.00365 1.68864 D20 -2.58150 0.00007 -0.00006 0.00342 0.00336 -2.57814 D21 -0.42794 -0.00008 -0.00031 0.00216 0.00185 -0.42609 D22 -1.42631 0.00022 0.00073 0.00473 0.00546 -1.42084 D23 0.59038 0.00008 0.00057 0.00461 0.00518 0.59556 D24 2.74395 -0.00008 0.00032 0.00334 0.00366 2.74761 D25 0.59590 -0.00001 0.00243 -0.00466 -0.00224 0.59367 D26 -1.51178 0.00000 0.00438 -0.00657 -0.00219 -1.51397 D27 2.75077 0.00004 0.00580 -0.00733 -0.00153 2.74923 D28 -1.50402 -0.00006 0.00184 -0.00386 -0.00202 -1.50604 D29 2.67148 -0.00005 0.00380 -0.00577 -0.00197 2.66951 D30 0.65084 -0.00001 0.00522 -0.00653 -0.00131 0.64953 D31 2.75795 -0.00008 0.00264 -0.00615 -0.00351 2.75444 D32 0.65026 -0.00007 0.00460 -0.00806 -0.00346 0.64680 D33 -1.37038 -0.00003 0.00602 -0.00882 -0.00280 -1.37318 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.008364 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-5.799650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340625 1.168451 -0.356040 2 1 0 -3.424527 1.211037 -0.421340 3 6 0 -1.680923 0.035746 -0.066775 4 1 0 -2.192363 -0.903612 0.127492 5 6 0 -0.217472 0.023176 0.002954 6 1 0 0.265837 -0.949246 0.053626 7 6 0 0.476196 1.172410 -0.000367 8 1 0 1.561114 1.198702 0.054919 9 6 0 -0.207690 2.509322 -0.037599 10 1 0 -0.275900 2.887111 1.006001 11 1 0 0.408348 3.244465 -0.589772 12 6 0 -1.618105 2.451071 -0.653773 13 1 0 -1.552451 2.559381 -1.758449 14 1 0 -2.209960 3.317609 -0.300432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086702 0.000000 3 C 1.342349 2.132412 0.000000 4 H 2.132892 2.508223 1.087062 0.000000 5 C 2.438916 3.446192 1.465165 2.185095 0.000000 6 H 3.383210 4.302465 2.185082 2.459733 1.087087 7 C 2.839190 3.923564 2.439176 3.383404 1.342359 8 H 3.923438 5.008352 3.446459 4.302741 2.132588 9 C 2.539439 3.490106 2.879209 3.951493 2.486496 10 H 3.011982 3.841924 3.354880 4.337533 3.035069 11 H 3.452726 4.342135 3.864513 4.948202 3.334618 12 C 1.501930 2.203377 2.486425 3.491997 2.878843 13 H 2.126654 2.666564 3.040888 3.994819 3.364082 14 H 2.153845 2.434634 3.332432 4.242892 3.862039 6 7 8 9 10 6 H 0.000000 7 C 2.132743 0.000000 8 H 2.508271 1.086644 0.000000 9 C 3.492025 1.502138 2.203395 0.000000 10 H 3.989753 2.125705 2.670187 1.111971 0.000000 11 H 4.245171 2.155321 2.435085 1.106722 1.772678 12 C 3.951178 2.539293 3.489713 1.540238 2.178645 13 H 4.347442 3.021581 3.851498 2.184540 3.062544 14 H 4.945804 3.450703 4.340165 2.175200 2.373328 11 12 13 14 11 H 0.000000 12 C 2.177173 0.000000 13 H 2.383250 1.111913 0.000000 14 H 2.635262 1.107263 1.770040 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 -0.112533 1.419072 0.050372 2 1 0 -0.072371 2.498959 0.165055 3 6 0 -1.266513 0.734145 0.083613 4 1 0 -2.227857 1.218303 0.235639 5 6 0 -1.273827 -0.721435 -0.083545 6 1 0 -2.240070 -1.195910 -0.235225 7 6 0 -0.126967 -1.418271 -0.050995 8 1 0 -0.097530 -2.498319 -0.166855 9 6 0 1.197123 -0.751961 0.192390 10 1 0 1.437881 -0.855424 1.273042 11 1 0 2.002641 -1.279974 -0.352747 12 6 0 1.204487 0.739300 -0.192863 13 1 0 1.453600 0.849691 -1.270874 14 1 0 2.013085 1.257574 0.358129 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0845638 5.0124246 2.6513107 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 132.9392589166 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000118 -0.000029 -0.008586 Ang= -0.98 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(RPM6) = 0.310553073909E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.000002626 -0.000221512 -0.000140245 2 1 -0.000018234 0.000025874 0.000003881 3 6 0.000211187 0.000021824 0.000048154 4 1 -0.000007222 -0.000008833 0.000000200 5 6 -0.000137168 -0.000019239 -0.000021936 6 1 -0.000002209 -0.000012445 -0.000002861 7 6 0.000038388 0.000019025 -0.000038242 8 1 0.000032893 -0.000005314 0.000010721 9 6 -0.000165741 -0.000413769 -0.000038934 10 1 0.000215333 0.000275357 0.000098268 11 1 -0.000022166 0.000018361 -0.000073553 12 6 -0.000495070 0.000273515 0.000083832 13 1 0.000364628 -0.000015227 0.000032630 14 1 -0.000017244 0.000062384 0.000038085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495070 RMS 0.000150138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298814 RMS 0.000081532 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -6.65D-06 DEPred=-5.80D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 2.1678D+00 5.7705D-02 Trust test= 1.15D+00 RLast= 1.92D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00225 0.00754 0.00892 0.01611 0.01797 Eigenvalues --- 0.02154 0.02451 0.02700 0.03021 0.03743 Eigenvalues --- 0.04696 0.05952 0.07286 0.08588 0.10180 Eigenvalues --- 0.10523 0.10995 0.11259 0.12491 0.14298 Eigenvalues --- 0.15466 0.16909 0.24917 0.26106 0.27201 Eigenvalues --- 0.27359 0.27953 0.28661 0.29114 0.29532 Eigenvalues --- 0.34258 0.40528 0.44368 0.54739 0.66148 Eigenvalues --- 0.73053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-1.32891667D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18663 -0.17988 -0.01263 0.00588 Iteration 1 RMS(Cart)= 0.00185848 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05357 0.00002 0.00005 0.00006 0.00010 2.05367 R2 2.53667 0.00006 -0.00016 0.00001 -0.00015 2.53652 R3 2.83824 0.00013 0.00014 0.00036 0.00050 2.83874 R4 2.05425 0.00001 0.00000 0.00008 0.00008 2.05433 R5 2.76876 -0.00012 0.00010 -0.00036 -0.00026 2.76851 R6 2.05430 0.00001 0.00005 0.00006 0.00012 2.05441 R7 2.53669 0.00001 0.00006 0.00002 0.00008 2.53677 R8 2.05346 0.00003 0.00000 0.00007 0.00007 2.05353 R9 2.83863 0.00001 -0.00004 -0.00031 -0.00035 2.83828 R10 2.10132 0.00017 0.00007 0.00065 0.00071 2.10203 R11 2.09140 0.00004 -0.00001 0.00019 0.00017 2.09157 R12 2.91063 0.00005 -0.00014 0.00060 0.00045 2.91108 R13 2.10121 -0.00001 0.00017 0.00084 0.00102 2.10223 R14 2.09242 0.00007 0.00001 0.00019 0.00020 2.09263 A1 2.13673 0.00004 0.00043 0.00009 0.00052 2.13725 A2 2.02022 -0.00001 -0.00049 -0.00041 -0.00091 2.01931 A3 2.12575 -0.00003 0.00004 0.00038 0.00043 2.12618 A4 2.13703 -0.00003 0.00036 -0.00037 -0.00001 2.13703 A5 2.10409 0.00005 -0.00022 0.00032 0.00010 2.10419 A6 2.04206 -0.00002 -0.00014 0.00005 -0.00009 2.04197 A7 2.04201 -0.00002 -0.00025 0.00002 -0.00023 2.04178 A8 2.10445 0.00002 0.00032 0.00012 0.00044 2.10489 A9 2.13672 0.00000 -0.00007 -0.00014 -0.00021 2.13651 A10 2.13711 0.00000 0.00004 -0.00006 -0.00003 2.13708 A11 2.12558 -0.00001 -0.00009 -0.00003 -0.00012 2.12546 A12 2.02003 0.00001 0.00004 0.00010 0.00014 2.02018 A13 1.88288 -0.00001 -0.00019 0.00050 0.00031 1.88319 A14 1.92851 0.00001 -0.00017 0.00012 -0.00005 1.92846 A15 1.97486 0.00004 -0.00003 0.00103 0.00100 1.97586 A16 1.85117 -0.00008 0.00022 -0.00048 -0.00026 1.85091 A17 1.90936 0.00014 0.00044 0.00009 0.00053 1.90989 A18 1.91266 -0.00010 -0.00024 -0.00132 -0.00156 1.91110 A19 1.97524 -0.00005 0.00018 0.00011 0.00029 1.97553 A20 1.88445 0.00014 -0.00008 0.00106 0.00098 1.88543 A21 1.92615 0.00007 -0.00039 0.00081 0.00042 1.92657 A22 1.91739 -0.00030 -0.00010 -0.00189 -0.00199 1.91540 A23 1.90944 0.00005 0.00053 0.00062 0.00115 1.91059 A24 1.84665 0.00008 -0.00018 -0.00080 -0.00098 1.84567 D1 -0.00932 -0.00001 -0.00039 0.00034 -0.00005 -0.00937 D2 3.13518 -0.00007 0.00018 -0.00030 -0.00012 3.13505 D3 -3.11602 -0.00003 0.00027 -0.00180 -0.00153 -3.11755 D4 0.02847 -0.00009 0.00084 -0.00245 -0.00160 0.02687 D5 2.74874 0.00010 0.00035 0.00227 0.00262 2.75136 D6 -1.40823 -0.00021 0.00029 0.00069 0.00098 -1.40725 D7 0.60240 0.00001 -0.00017 0.00077 0.00059 0.60299 D8 -0.42555 0.00012 -0.00026 0.00429 0.00403 -0.42152 D9 1.70066 -0.00019 -0.00032 0.00271 0.00240 1.70306 D10 -2.57189 0.00003 -0.00078 0.00278 0.00200 -2.56989 D11 -2.94542 0.00005 -0.00065 0.00089 0.00024 -2.94519 D12 0.19324 0.00000 -0.00095 0.00041 -0.00054 0.19270 D13 0.19892 0.00000 -0.00011 0.00028 0.00017 0.19909 D14 -2.94560 -0.00005 -0.00041 -0.00020 -0.00061 -2.94622 D15 3.13646 0.00007 0.00005 0.00006 0.00011 3.13657 D16 0.02914 0.00006 0.00039 -0.00029 0.00010 0.02924 D17 -0.00822 0.00002 -0.00027 -0.00044 -0.00071 -0.00894 D18 -3.11555 0.00001 0.00007 -0.00079 -0.00073 -3.11627 D19 1.68864 0.00014 0.00061 0.00307 0.00368 1.69233 D20 -2.57814 0.00004 0.00068 0.00284 0.00352 -2.57462 D21 -0.42609 -0.00005 0.00021 0.00195 0.00217 -0.42392 D22 -1.42084 0.00013 0.00093 0.00274 0.00367 -1.41717 D23 0.59556 0.00004 0.00100 0.00251 0.00351 0.59907 D24 2.74761 -0.00006 0.00053 0.00162 0.00216 2.74977 D25 0.59367 -0.00005 -0.00027 -0.00374 -0.00402 0.58965 D26 -1.51397 0.00002 -0.00023 -0.00383 -0.00405 -1.51802 D27 2.74923 0.00006 -0.00026 -0.00215 -0.00241 2.74683 D28 -1.50604 -0.00015 -0.00032 -0.00512 -0.00544 -1.51148 D29 2.66951 -0.00009 -0.00027 -0.00520 -0.00547 2.66403 D30 0.64953 -0.00005 -0.00030 -0.00352 -0.00383 0.64570 D31 2.75444 -0.00008 -0.00069 -0.00385 -0.00454 2.74990 D32 0.64680 -0.00002 -0.00065 -0.00393 -0.00458 0.64222 D33 -1.37318 0.00002 -0.00068 -0.00225 -0.00293 -1.37611 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.006738 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.268407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340717 1.167584 -0.357048 2 1 0 -3.424599 1.210304 -0.423496 3 6 0 -1.680890 0.035208 -0.067159 4 1 0 -2.192176 -0.904370 0.126696 5 6 0 -0.217631 0.023033 0.003820 6 1 0 0.265708 -0.949429 0.054746 7 6 0 0.476286 1.172165 0.000415 8 1 0 1.561203 1.198245 0.056527 9 6 0 -0.207378 2.508946 -0.038083 10 1 0 -0.273097 2.889480 1.005081 11 1 0 0.407571 3.242817 -0.593337 12 6 0 -1.618884 2.451448 -0.652426 13 1 0 -1.552689 2.562848 -1.757304 14 1 0 -2.211226 3.317343 -0.297985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086757 0.000000 3 C 1.342268 2.132686 0.000000 4 H 2.132853 2.508670 1.087106 0.000000 5 C 2.438794 3.446282 1.465030 2.184949 0.000000 6 H 3.383011 4.302503 2.184860 2.459350 1.087148 7 C 2.839596 3.924036 2.439394 3.383583 1.342400 8 H 3.923897 5.008872 3.446610 4.302763 2.132640 9 C 2.540103 3.490777 2.879490 3.951873 2.486287 10 H 3.015854 3.846093 3.358340 4.341396 3.036794 11 H 3.451885 4.341138 3.863585 4.947352 3.333839 12 C 1.502198 2.203055 2.486885 3.492450 2.879473 13 H 2.128019 2.666920 3.043352 3.997499 3.366689 14 H 2.154465 2.434674 3.332709 4.243062 3.862380 6 7 8 9 10 6 H 0.000000 7 C 2.132711 0.000000 8 H 2.508150 1.086680 0.000000 9 C 3.491816 1.501953 2.203354 0.000000 10 H 3.991324 2.126053 2.669211 1.112348 0.000000 11 H 4.244415 2.155194 2.435870 1.106813 1.772878 12 C 3.951928 2.540178 3.490858 1.540478 2.179529 13 H 4.350423 3.023295 3.853369 2.183686 3.061832 14 H 4.946206 3.451601 4.341368 2.176341 2.374319 11 12 13 14 11 H 0.000000 12 C 2.176299 0.000000 13 H 2.379033 1.112451 0.000000 14 H 2.636453 1.107371 1.769900 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 -0.111296 1.419407 0.049651 2 1 0 -0.069521 2.499368 0.163582 3 6 0 -1.265872 0.735664 0.083309 4 1 0 -2.226781 1.220874 0.235048 5 6 0 -1.274750 -0.719866 -0.083026 6 1 0 -2.241652 -1.193167 -0.234616 7 6 0 -0.128839 -1.418356 -0.050854 8 1 0 -0.101051 -2.498530 -0.166291 9 6 0 1.196107 -0.753774 0.191449 10 1 0 1.439547 -0.860315 1.271590 11 1 0 2.000093 -1.281017 -0.356875 12 6 0 1.205809 0.738379 -0.191247 13 1 0 1.458144 0.848281 -1.269114 14 1 0 2.014268 1.255785 0.360982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836183 5.0116075 2.6502987 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 132.9299049940 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000091 0.000025 0.000602 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310521710085E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.000014653 0.000178550 -0.000141116 2 1 0.000006094 -0.000037572 -0.000000552 3 6 0.000161788 0.000007078 0.000039394 4 1 -0.000009149 0.000000978 -0.000024096 5 6 0.000013040 -0.000043365 -0.000064412 6 1 -0.000002284 0.000001993 0.000026182 7 6 -0.000076572 -0.000062673 -0.000023168 8 1 0.000010847 0.000003231 0.000006879 9 6 -0.000310035 -0.000109286 0.000082672 10 1 0.000185843 0.000166870 -0.000093097 11 1 0.000051589 0.000005365 -0.000011749 12 6 -0.000337726 0.000097784 -0.000163405 13 1 0.000216476 -0.000147540 0.000256518 14 1 0.000075437 -0.000061414 0.000109949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337726 RMS 0.000118962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256665 RMS 0.000066948 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -3.14D-06 DEPred=-2.27D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.1678D+00 5.0190D-02 Trust test= 1.38D+00 RLast= 1.67D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00151 0.00710 0.00906 0.01607 0.01831 Eigenvalues --- 0.02156 0.02462 0.02754 0.03293 0.03762 Eigenvalues --- 0.03975 0.05714 0.07469 0.08145 0.09392 Eigenvalues --- 0.10328 0.10646 0.11255 0.12183 0.14801 Eigenvalues --- 0.15568 0.17926 0.24876 0.26928 0.27082 Eigenvalues --- 0.27418 0.28109 0.28652 0.29530 0.29774 Eigenvalues --- 0.34955 0.44086 0.46217 0.55869 0.66965 Eigenvalues --- 0.73732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.43690484D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46189 -0.06916 -0.27140 -0.12249 0.00116 Iteration 1 RMS(Cart)= 0.00437434 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05367 -0.00001 0.00017 0.00005 0.00021 2.05389 R2 2.53652 0.00009 -0.00034 0.00004 -0.00029 2.53622 R3 2.83874 -0.00015 0.00037 -0.00027 0.00010 2.83885 R4 2.05433 0.00000 0.00003 -0.00001 0.00002 2.05435 R5 2.76851 -0.00007 0.00011 0.00003 0.00014 2.76864 R6 2.05441 0.00000 0.00014 0.00001 0.00015 2.05457 R7 2.53677 -0.00006 0.00000 -0.00007 -0.00007 2.53670 R8 2.05353 0.00001 0.00002 0.00012 0.00014 2.05367 R9 2.83828 0.00004 0.00001 -0.00013 -0.00012 2.83816 R10 2.10203 -0.00004 0.00031 -0.00038 -0.00007 2.10196 R11 2.09157 0.00004 -0.00013 0.00037 0.00024 2.09181 R12 2.91108 -0.00008 0.00014 -0.00025 -0.00011 2.91097 R13 2.10223 -0.00026 0.00083 -0.00052 0.00031 2.10254 R14 2.09263 -0.00005 0.00017 -0.00006 0.00011 2.09274 A1 2.13725 -0.00002 0.00056 0.00008 0.00065 2.13790 A2 2.01931 0.00006 -0.00125 -0.00033 -0.00158 2.01773 A3 2.12618 -0.00004 0.00072 0.00024 0.00094 2.12712 A4 2.13703 -0.00004 0.00046 -0.00015 0.00031 2.13733 A5 2.10419 0.00005 -0.00032 0.00003 -0.00030 2.10389 A6 2.04197 -0.00001 -0.00013 0.00012 -0.00001 2.04196 A7 2.04178 0.00003 -0.00036 0.00002 -0.00033 2.04144 A8 2.10489 -0.00006 0.00054 0.00009 0.00063 2.10552 A9 2.13651 0.00003 -0.00019 -0.00011 -0.00030 2.13621 A10 2.13708 -0.00002 -0.00003 -0.00022 -0.00024 2.13684 A11 2.12546 0.00005 0.00007 0.00053 0.00059 2.12606 A12 2.02018 -0.00003 -0.00006 -0.00031 -0.00037 2.01981 A13 1.88319 0.00002 -0.00063 0.00096 0.00033 1.88352 A14 1.92846 -0.00002 -0.00046 -0.00088 -0.00134 1.92712 A15 1.97586 -0.00004 0.00057 0.00042 0.00097 1.97683 A16 1.85091 -0.00009 0.00043 -0.00182 -0.00139 1.84952 A17 1.90989 0.00011 0.00102 0.00108 0.00210 1.91198 A18 1.91110 0.00002 -0.00091 0.00013 -0.00077 1.91032 A19 1.97553 0.00006 0.00055 0.00089 0.00142 1.97695 A20 1.88543 0.00000 0.00089 -0.00034 0.00056 1.88599 A21 1.92657 0.00003 -0.00131 -0.00022 -0.00153 1.92504 A22 1.91540 -0.00017 -0.00074 -0.00094 -0.00168 1.91372 A23 1.91059 -0.00005 0.00085 -0.00075 0.00011 1.91070 A24 1.84567 0.00013 -0.00029 0.00139 0.00110 1.84677 D1 -0.00937 -0.00001 -0.00044 0.00040 -0.00004 -0.00941 D2 3.13505 -0.00005 -0.00032 0.00029 -0.00004 3.13501 D3 -3.11755 -0.00001 -0.00124 0.00080 -0.00044 -3.11800 D4 0.02687 -0.00005 -0.00113 0.00069 -0.00044 0.02643 D5 2.75136 0.00004 0.00291 0.00264 0.00554 2.75690 D6 -1.40725 -0.00013 0.00294 0.00178 0.00472 -1.40253 D7 0.60299 0.00004 0.00240 0.00314 0.00553 0.60852 D8 -0.42152 0.00004 0.00369 0.00227 0.00595 -0.41556 D9 1.70306 -0.00013 0.00372 0.00141 0.00513 1.70819 D10 -2.56989 0.00004 0.00318 0.00277 0.00594 -2.56394 D11 -2.94519 0.00001 -0.00032 -0.00214 -0.00246 -2.94764 D12 0.19270 -0.00001 -0.00124 -0.00206 -0.00330 0.18939 D13 0.19909 -0.00002 -0.00021 -0.00224 -0.00246 0.19663 D14 -2.94622 -0.00004 -0.00113 -0.00217 -0.00330 -2.94952 D15 3.13657 0.00005 0.00031 0.00002 0.00033 3.13690 D16 0.02924 0.00004 0.00072 0.00002 0.00075 0.02998 D17 -0.00894 0.00003 -0.00066 0.00010 -0.00056 -0.00950 D18 -3.11627 0.00001 -0.00025 0.00010 -0.00015 -3.11642 D19 1.69233 0.00012 0.00307 0.00533 0.00840 1.70072 D20 -2.57462 0.00001 0.00298 0.00323 0.00621 -2.56841 D21 -0.42392 0.00000 0.00186 0.00303 0.00489 -0.41903 D22 -1.41717 0.00011 0.00346 0.00532 0.00878 -1.40839 D23 0.59907 0.00000 0.00337 0.00322 0.00660 0.60567 D24 2.74977 -0.00002 0.00225 0.00303 0.00528 2.75505 D25 0.58965 -0.00002 -0.00392 -0.00399 -0.00791 0.58175 D26 -1.51802 0.00005 -0.00489 -0.00348 -0.00837 -1.52639 D27 2.74683 0.00002 -0.00461 -0.00420 -0.00881 2.73802 D28 -1.51148 -0.00010 -0.00421 -0.00624 -0.01046 -1.52193 D29 2.66403 -0.00003 -0.00518 -0.00574 -0.01092 2.65311 D30 0.64570 -0.00006 -0.00490 -0.00646 -0.01136 0.63434 D31 2.74990 -0.00007 -0.00480 -0.00474 -0.00954 2.74036 D32 0.64222 0.00001 -0.00577 -0.00423 -0.01000 0.63222 D33 -1.37611 -0.00002 -0.00549 -0.00496 -0.01044 -1.38655 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.015328 0.001800 NO RMS Displacement 0.004374 0.001200 NO Predicted change in Energy=-2.780349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340733 1.166376 -0.358773 2 1 0 -3.424537 1.209351 -0.428148 3 6 0 -1.681179 0.034045 -0.068811 4 1 0 -2.192216 -0.906211 0.122456 5 6 0 -0.218022 0.022903 0.005831 6 1 0 0.265534 -0.949422 0.058987 7 6 0 0.475907 1.171984 0.002010 8 1 0 1.560779 1.197884 0.060503 9 6 0 -0.206833 2.509069 -0.039742 10 1 0 -0.266567 2.895466 1.001584 11 1 0 0.407747 3.239099 -0.600690 12 6 0 -1.619995 2.451836 -0.650138 13 1 0 -1.555384 2.568312 -1.754751 14 1 0 -2.213021 3.314930 -0.289873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086871 0.000000 3 C 1.342112 2.133017 0.000000 4 H 2.132899 2.509458 1.087117 0.000000 5 C 2.438518 3.446408 1.465102 2.185016 0.000000 6 H 3.382862 4.302815 2.184772 2.458949 1.087229 7 C 2.839658 3.924270 2.439865 3.384123 1.342364 8 H 3.924103 5.009220 3.446960 4.303026 2.132535 9 C 2.541287 3.491955 2.881022 3.953757 2.486609 10 H 3.023655 3.854853 3.366690 4.351292 3.040642 11 H 3.450920 4.340051 3.862496 4.946347 3.332172 12 C 1.502253 2.202139 2.487448 3.492967 2.880198 13 H 2.128603 2.664654 3.046429 4.000222 3.371542 14 H 2.153449 2.433178 3.331055 4.241283 3.860687 6 7 8 9 10 6 H 0.000000 7 C 2.132573 0.000000 8 H 2.507706 1.086757 0.000000 9 C 3.491996 1.501890 2.203113 0.000000 10 H 3.994344 2.126219 2.665823 1.112309 0.000000 11 H 4.242535 2.154264 2.435819 1.106939 1.772023 12 C 3.953054 2.540890 3.492096 1.540418 2.181000 13 H 4.356586 3.026893 3.857939 2.182511 3.060304 14 H 4.944657 3.450760 4.341223 2.176412 2.373288 11 12 13 14 11 H 0.000000 12 C 2.175768 0.000000 13 H 2.373962 1.112615 0.000000 14 H 2.640224 1.107430 1.770816 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 -0.123644 1.418536 0.048894 2 1 0 -0.090090 2.499104 0.160863 3 6 0 -1.272541 0.725580 0.082224 4 1 0 -2.237722 1.202946 0.231797 5 6 0 -1.268944 -0.730332 -0.081572 6 1 0 -2.232091 -1.211996 -0.231291 7 6 0 -0.117339 -1.419375 -0.050501 8 1 0 -0.081187 -2.499530 -0.164513 9 6 0 1.202868 -0.744539 0.188923 10 1 0 1.453432 -0.855600 1.266937 11 1 0 2.007996 -1.263420 -0.365914 12 6 0 1.200032 0.748953 -0.188385 13 1 0 1.456320 0.863302 -1.265024 14 1 0 2.000754 1.272262 0.369641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0831978 5.0102281 2.6485525 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 132.9198070055 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000233 -0.000027 -0.004124 Ang= -0.47 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(RPM6) = 0.310490887452E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 -0.000075995 0.000390563 -0.000215295 2 1 0.000026263 -0.000137570 0.000022525 3 6 0.000327509 -0.000004623 0.000091266 4 1 -0.000010847 0.000018786 -0.000029050 5 6 -0.000013533 -0.000135530 -0.000143103 6 1 -0.000011171 0.000021873 0.000041089 7 6 -0.000147118 -0.000095607 0.000076490 8 1 -0.000005868 0.000000490 -0.000003641 9 6 -0.000095357 -0.000054234 0.000049991 10 1 0.000026200 0.000079444 -0.000114600 11 1 0.000059062 0.000054887 -0.000028491 12 6 -0.000274840 0.000041797 -0.000122829 13 1 0.000069132 -0.000169837 0.000334327 14 1 0.000126561 -0.000010439 0.000041322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390563 RMS 0.000130685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345688 RMS 0.000078330 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -3.08D-06 DEPred=-2.78D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.1678D+00 1.1184D-01 Trust test= 1.11D+00 RLast= 3.73D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 0 Eigenvalues --- 0.00121 0.00694 0.00915 0.01603 0.01862 Eigenvalues --- 0.02241 0.02474 0.02745 0.03292 0.03623 Eigenvalues --- 0.03970 0.05626 0.07370 0.08256 0.09752 Eigenvalues --- 0.10324 0.10642 0.11256 0.12464 0.14789 Eigenvalues --- 0.15835 0.18287 0.24800 0.27022 0.27163 Eigenvalues --- 0.27476 0.28261 0.28678 0.29528 0.30466 Eigenvalues --- 0.34824 0.44125 0.47068 0.57080 0.67716 Eigenvalues --- 0.73820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.74915251D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80830 -0.84823 -0.46227 0.40358 0.09861 Iteration 1 RMS(Cart)= 0.00389383 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05389 -0.00003 0.00002 -0.00003 -0.00001 2.05388 R2 2.53622 0.00017 0.00014 0.00003 0.00017 2.53640 R3 2.83885 -0.00019 -0.00021 -0.00023 -0.00044 2.83841 R4 2.05435 -0.00002 0.00003 0.00003 0.00006 2.05442 R5 2.76864 -0.00018 -0.00021 -0.00006 -0.00027 2.76837 R6 2.05457 -0.00002 0.00000 -0.00006 -0.00006 2.05450 R7 2.53670 -0.00009 -0.00010 0.00010 0.00000 2.53671 R8 2.05367 -0.00001 0.00013 -0.00002 0.00011 2.05378 R9 2.83816 0.00007 -0.00016 -0.00006 -0.00022 2.83794 R10 2.10196 -0.00008 -0.00017 0.00003 -0.00014 2.10182 R11 2.09181 0.00008 0.00037 0.00015 0.00051 2.09232 R12 2.91097 -0.00005 0.00007 -0.00001 0.00006 2.91102 R13 2.10254 -0.00035 -0.00021 -0.00022 -0.00043 2.10210 R14 2.09274 -0.00006 -0.00001 -0.00006 -0.00007 2.09267 A1 2.13790 -0.00011 -0.00024 -0.00066 -0.00091 2.13700 A2 2.01773 0.00017 -0.00001 0.00069 0.00068 2.01841 A3 2.12712 -0.00006 0.00027 -0.00002 0.00025 2.12737 A4 2.13733 -0.00008 -0.00052 -0.00005 -0.00058 2.13676 A5 2.10389 0.00012 0.00027 0.00042 0.00069 2.10458 A6 2.04196 -0.00004 0.00026 -0.00037 -0.00011 2.04184 A7 2.04144 0.00006 0.00023 0.00003 0.00026 2.04170 A8 2.10552 -0.00012 -0.00015 -0.00005 -0.00020 2.10532 A9 2.13621 0.00006 -0.00008 0.00002 -0.00005 2.13616 A10 2.13684 -0.00004 -0.00024 -0.00008 -0.00032 2.13652 A11 2.12606 0.00008 0.00051 0.00027 0.00077 2.12683 A12 2.01981 -0.00004 -0.00026 -0.00017 -0.00043 2.01938 A13 1.88352 0.00006 0.00117 -0.00110 0.00007 1.88359 A14 1.92712 -0.00002 -0.00063 -0.00036 -0.00098 1.92614 A15 1.97683 -0.00001 0.00060 0.00073 0.00131 1.97815 A16 1.84952 -0.00004 -0.00168 0.00121 -0.00047 1.84905 A17 1.91198 -0.00002 0.00067 0.00032 0.00098 1.91297 A18 1.91032 0.00003 -0.00024 -0.00075 -0.00099 1.90933 A19 1.97695 0.00002 0.00061 0.00073 0.00134 1.97828 A20 1.88599 -0.00006 0.00011 -0.00106 -0.00095 1.88504 A21 1.92504 0.00010 0.00023 0.00035 0.00058 1.92563 A22 1.91372 -0.00005 -0.00135 0.00017 -0.00118 1.91254 A23 1.91070 -0.00008 -0.00066 -0.00014 -0.00080 1.90990 A24 1.84677 0.00008 0.00109 -0.00012 0.00097 1.84774 D1 -0.00941 0.00000 0.00074 0.00011 0.00086 -0.00855 D2 3.13501 -0.00002 -0.00005 0.00038 0.00033 3.13535 D3 -3.11800 0.00000 -0.00024 -0.00013 -0.00037 -3.11837 D4 0.02643 -0.00002 -0.00104 0.00014 -0.00089 0.02553 D5 2.75690 0.00003 0.00248 0.00214 0.00463 2.76153 D6 -1.40253 -0.00006 0.00125 0.00208 0.00333 -1.39920 D7 0.60852 0.00004 0.00273 0.00153 0.00427 0.61279 D8 -0.41556 0.00002 0.00340 0.00234 0.00575 -0.40981 D9 1.70819 -0.00007 0.00217 0.00228 0.00445 1.71264 D10 -2.56394 0.00004 0.00365 0.00174 0.00539 -2.55855 D11 -2.94764 -0.00001 -0.00076 -0.00172 -0.00247 -2.95011 D12 0.18939 0.00001 -0.00063 -0.00096 -0.00159 0.18780 D13 0.19663 -0.00003 -0.00151 -0.00145 -0.00297 0.19366 D14 -2.94952 -0.00001 -0.00139 -0.00070 -0.00209 -2.95161 D15 3.13690 0.00001 -0.00004 -0.00036 -0.00040 3.13651 D16 0.02998 -0.00002 -0.00040 -0.00103 -0.00143 0.02855 D17 -0.00950 0.00003 0.00009 0.00044 0.00053 -0.00897 D18 -3.11642 0.00000 -0.00027 -0.00024 -0.00050 -3.11692 D19 1.70072 0.00005 0.00485 0.00360 0.00845 1.70917 D20 -2.56841 0.00003 0.00317 0.00423 0.00740 -2.56101 D21 -0.41903 0.00005 0.00281 0.00350 0.00631 -0.41272 D22 -1.40839 0.00002 0.00451 0.00297 0.00748 -1.40091 D23 0.60567 0.00000 0.00283 0.00360 0.00643 0.61210 D24 2.75505 0.00002 0.00247 0.00287 0.00534 2.76039 D25 0.58175 -0.00005 -0.00411 -0.00388 -0.00799 0.57375 D26 -1.52639 0.00005 -0.00370 -0.00314 -0.00684 -1.53323 D27 2.73802 0.00003 -0.00387 -0.00301 -0.00689 2.73113 D28 -1.52193 -0.00010 -0.00646 -0.00319 -0.00966 -1.53159 D29 2.65311 0.00000 -0.00606 -0.00244 -0.00850 2.64461 D30 0.63434 -0.00002 -0.00623 -0.00232 -0.00855 0.62579 D31 2.74036 -0.00006 -0.00468 -0.00440 -0.00908 2.73128 D32 0.63222 0.00004 -0.00428 -0.00365 -0.00793 0.62429 D33 -1.38655 0.00002 -0.00445 -0.00353 -0.00798 -1.39453 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.013565 0.001800 NO RMS Displacement 0.003893 0.001200 NO Predicted change in Energy=-9.847776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340975 1.165789 -0.360479 2 1 0 -3.424744 1.207084 -0.431332 3 6 0 -1.681012 0.033565 -0.070601 4 1 0 -2.192198 -0.907179 0.118036 5 6 0 -0.218150 0.022516 0.006990 6 1 0 0.265530 -0.949588 0.062339 7 6 0 0.475509 1.171767 0.004128 8 1 0 1.560300 1.197624 0.065171 9 6 0 -0.206329 2.509061 -0.041312 10 1 0 -0.261352 2.900681 0.998243 11 1 0 0.407814 3.235529 -0.607868 12 6 0 -1.621201 2.452413 -0.647865 13 1 0 -1.558528 2.572121 -1.752014 14 1 0 -2.213183 3.314238 -0.282990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086867 0.000000 3 C 1.342204 2.132574 0.000000 4 H 2.132676 2.508202 1.087150 0.000000 5 C 2.438954 3.446385 1.464960 2.184841 0.000000 6 H 3.383411 4.302681 2.184786 2.458726 1.087197 7 C 2.839993 3.924646 2.439605 3.384029 1.342366 8 H 3.924557 5.009718 3.446676 4.302817 2.132405 9 C 2.542235 3.493630 2.881602 3.954714 2.487042 10 H 3.029985 3.862512 3.373161 4.359212 3.044385 11 H 3.449763 4.339845 3.860625 4.944596 3.330666 12 C 1.502021 2.202385 2.487496 3.492778 2.881282 13 H 2.127525 2.662760 3.047363 4.000519 3.375084 14 H 2.153641 2.435156 3.330335 4.240475 3.860011 6 7 8 9 10 6 H 0.000000 7 C 2.132516 0.000000 8 H 2.507381 1.086815 0.000000 9 C 3.492227 1.501774 2.202768 0.000000 10 H 3.997260 2.126117 2.662601 1.112235 0.000000 11 H 4.240829 2.153657 2.436034 1.107210 1.771863 12 C 3.954460 2.541917 3.493547 1.540447 2.181697 13 H 4.361365 3.030236 3.862446 2.181494 3.058517 14 H 4.944036 3.449883 4.340559 2.175817 2.371125 11 12 13 14 11 H 0.000000 12 C 2.175264 0.000000 13 H 2.369742 1.112386 0.000000 14 H 2.642228 1.107393 1.771254 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 -0.123899 1.418875 0.048299 2 1 0 -0.091815 2.499566 0.159457 3 6 0 -1.272647 0.725476 0.081279 4 1 0 -2.237949 1.203277 0.228907 5 6 0 -1.269350 -0.730494 -0.080738 6 1 0 -2.232586 -1.212540 -0.228404 7 6 0 -0.117678 -1.419425 -0.049555 8 1 0 -0.081901 -2.499822 -0.161938 9 6 0 1.203272 -0.745042 0.186292 10 1 0 1.459638 -0.861343 1.262311 11 1 0 2.005416 -1.262104 -0.375069 12 6 0 1.200359 0.749810 -0.185709 13 1 0 1.459441 0.866850 -1.261153 14 1 0 1.999411 1.270918 0.376682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0826173 5.0096930 2.6470619 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 132.9133923100 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 -0.000071 -0.000014 Ang= -0.03 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(RPM6) = 0.310468747228E-01 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 0.000006884 0.000218678 0.000036944 2 1 0.000016552 -0.000061265 -0.000016895 3 6 0.000203444 -0.000011895 0.000003003 4 1 -0.000003501 0.000005437 -0.000021122 5 6 -0.000014348 -0.000012017 -0.000069803 6 1 -0.000014754 0.000005233 0.000028929 7 6 -0.000130362 -0.000160490 0.000000027 8 1 -0.000005752 0.000001793 0.000007545 9 6 0.000058193 0.000017885 0.000036653 10 1 -0.000050771 0.000054593 -0.000107982 11 1 0.000042738 0.000033541 0.000030855 12 6 -0.000155672 0.000015355 -0.000110626 13 1 0.000007797 -0.000069236 0.000174961 14 1 0.000039552 -0.000037612 0.000007511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218678 RMS 0.000076548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180677 RMS 0.000048187 Search for a local minimum. Step number 21 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 15 16 17 18 19 20 21 DE= -2.21D-06 DEPred=-9.85D-07 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 2.1678D+00 9.8187D-02 Trust test= 2.25D+00 RLast= 3.27D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00093 0.00658 0.00937 0.01624 0.01960 Eigenvalues --- 0.02337 0.02480 0.02741 0.03292 0.03841 Eigenvalues --- 0.03971 0.05571 0.07378 0.08333 0.10054 Eigenvalues --- 0.10356 0.10652 0.11277 0.12195 0.14971 Eigenvalues --- 0.15748 0.16984 0.24683 0.26431 0.27144 Eigenvalues --- 0.27552 0.28168 0.28700 0.29278 0.29736 Eigenvalues --- 0.34582 0.44029 0.44343 0.54486 0.65982 Eigenvalues --- 0.73848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.59035959D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08941 0.31969 -0.53098 -0.04266 0.16454 Iteration 1 RMS(Cart)= 0.00250655 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 -0.00002 0.00003 0.00000 0.00003 2.05391 R2 2.53640 0.00007 0.00006 -0.00004 0.00002 2.53642 R3 2.83841 -0.00012 -0.00020 -0.00005 -0.00025 2.83816 R4 2.05442 -0.00001 0.00001 0.00001 0.00002 2.05443 R5 2.76837 -0.00015 -0.00006 -0.00032 -0.00038 2.76799 R6 2.05450 -0.00001 0.00000 -0.00003 -0.00004 2.05447 R7 2.53671 -0.00011 -0.00010 -0.00009 -0.00018 2.53652 R8 2.05378 -0.00001 0.00006 0.00005 0.00011 2.05389 R9 2.83794 0.00009 0.00003 0.00003 0.00006 2.83800 R10 2.10182 -0.00008 -0.00022 0.00005 -0.00017 2.10165 R11 2.09232 0.00003 0.00013 0.00014 0.00027 2.09260 R12 2.91102 0.00002 0.00002 0.00038 0.00039 2.91142 R13 2.10210 -0.00018 -0.00016 -0.00033 -0.00048 2.10162 R14 2.09267 -0.00005 -0.00001 -0.00010 -0.00011 2.09256 A1 2.13700 -0.00006 -0.00031 -0.00017 -0.00049 2.13651 A2 2.01841 0.00006 0.00002 -0.00023 -0.00021 2.01821 A3 2.12737 0.00000 0.00032 0.00035 0.00067 2.12804 A4 2.13676 -0.00004 -0.00028 0.00001 -0.00027 2.13649 A5 2.10458 0.00006 0.00012 0.00005 0.00017 2.10476 A6 2.04184 -0.00002 0.00016 -0.00006 0.00010 2.04194 A7 2.04170 0.00002 0.00017 0.00004 0.00021 2.04191 A8 2.10532 -0.00006 -0.00014 -0.00009 -0.00023 2.10509 A9 2.13616 0.00004 -0.00003 0.00006 0.00003 2.13618 A10 2.13652 -0.00003 -0.00017 -0.00020 -0.00036 2.13616 A11 2.12683 0.00007 0.00044 0.00051 0.00095 2.12778 A12 2.01938 -0.00003 -0.00026 -0.00032 -0.00058 2.01880 A13 1.88359 0.00008 0.00035 0.00116 0.00151 1.88510 A14 1.92614 0.00000 -0.00054 -0.00020 -0.00073 1.92541 A15 1.97815 -0.00004 0.00035 0.00015 0.00049 1.97864 A16 1.84905 -0.00003 -0.00070 -0.00062 -0.00132 1.84773 A17 1.91297 -0.00007 0.00054 -0.00103 -0.00050 1.91247 A18 1.90933 0.00006 -0.00005 0.00048 0.00043 1.90976 A19 1.97828 -0.00002 0.00049 -0.00015 0.00034 1.97862 A20 1.88504 -0.00003 0.00008 0.00026 0.00034 1.88538 A21 1.92563 0.00004 -0.00039 0.00013 -0.00025 1.92538 A22 1.91254 0.00001 -0.00048 -0.00052 -0.00100 1.91154 A23 1.90990 -0.00001 -0.00058 0.00048 -0.00010 1.90980 A24 1.84774 0.00002 0.00091 -0.00022 0.00069 1.84843 D1 -0.00855 -0.00001 0.00046 -0.00047 -0.00001 -0.00856 D2 3.13535 -0.00002 -0.00019 0.00019 0.00001 3.13535 D3 -3.11837 0.00002 -0.00036 0.00149 0.00113 -3.11723 D4 0.02553 0.00002 -0.00101 0.00215 0.00115 0.02668 D5 2.76153 0.00001 0.00193 0.00126 0.00319 2.76472 D6 -1.39920 -0.00001 0.00169 0.00069 0.00238 -1.39681 D7 0.61279 0.00002 0.00262 0.00064 0.00326 0.61606 D8 -0.40981 -0.00002 0.00269 -0.00058 0.00212 -0.40770 D9 1.71264 -0.00004 0.00245 -0.00115 0.00131 1.71395 D10 -2.55855 -0.00002 0.00338 -0.00119 0.00219 -2.55636 D11 -2.95011 -0.00002 -0.00048 -0.00224 -0.00272 -2.95284 D12 0.18780 0.00000 -0.00036 -0.00153 -0.00190 0.18591 D13 0.19366 -0.00002 -0.00109 -0.00162 -0.00271 0.19096 D14 -2.95161 0.00000 -0.00097 -0.00091 -0.00188 -2.95349 D15 3.13651 -0.00002 0.00001 -0.00073 -0.00072 3.13578 D16 0.02855 -0.00002 -0.00023 -0.00066 -0.00089 0.02766 D17 -0.00897 0.00000 0.00013 0.00002 0.00015 -0.00882 D18 -3.11692 0.00000 -0.00011 0.00009 -0.00002 -3.11694 D19 1.70917 -0.00002 0.00314 0.00167 0.00481 1.71398 D20 -2.56101 -0.00001 0.00222 0.00148 0.00370 -2.55731 D21 -0.41272 0.00003 0.00200 0.00206 0.00406 -0.40866 D22 -1.40091 -0.00002 0.00292 0.00174 0.00465 -1.39626 D23 0.61210 -0.00001 0.00200 0.00154 0.00354 0.61564 D24 2.76039 0.00003 0.00177 0.00213 0.00390 2.76429 D25 0.57375 -0.00003 -0.00309 -0.00158 -0.00467 0.56909 D26 -1.53323 0.00002 -0.00318 -0.00144 -0.00461 -1.53784 D27 2.73113 -0.00001 -0.00367 -0.00115 -0.00483 2.72631 D28 -1.53159 -0.00005 -0.00415 -0.00242 -0.00657 -1.53816 D29 2.64461 -0.00001 -0.00424 -0.00228 -0.00652 2.63809 D30 0.62579 -0.00003 -0.00473 -0.00200 -0.00673 0.61906 D31 2.73128 -0.00001 -0.00358 -0.00136 -0.00495 2.72633 D32 0.62429 0.00003 -0.00367 -0.00122 -0.00490 0.61940 D33 -1.39453 0.00001 -0.00417 -0.00094 -0.00511 -1.39964 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.008411 0.001800 NO RMS Displacement 0.002506 0.001200 NO Predicted change in Energy=-7.789526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340815 1.165469 -0.360654 2 1 0 -3.424553 1.206014 -0.432620 3 6 0 -1.680824 0.032976 -0.071836 4 1 0 -2.192193 -0.908113 0.114619 5 6 0 -0.218259 0.022031 0.007535 6 1 0 0.265558 -0.949888 0.064520 7 6 0 0.475023 1.171397 0.005219 8 1 0 1.559759 1.197213 0.068254 9 6 0 -0.205854 2.509136 -0.042506 10 1 0 -0.258952 2.905132 0.995395 11 1 0 0.408753 3.233304 -0.611782 12 6 0 -1.622015 2.452802 -0.646603 13 1 0 -1.560383 2.574695 -1.750313 14 1 0 -2.213766 3.313455 -0.278781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086882 0.000000 3 C 1.342216 2.132317 0.000000 4 H 2.132537 2.507532 1.087158 0.000000 5 C 2.438905 3.446139 1.464758 2.184731 0.000000 6 H 3.383590 4.302555 2.184723 2.458616 1.087177 7 C 2.839514 3.924232 2.439184 3.383840 1.342270 8 H 3.924213 5.009424 3.446223 4.302522 2.132156 9 C 2.542581 3.494330 2.882319 3.955733 2.487639 10 H 3.033059 3.866169 3.377866 4.365092 3.047916 11 H 3.449512 4.340074 3.860048 4.944079 3.330011 12 C 1.501887 2.202138 2.487845 3.492894 2.882200 13 H 2.127474 2.661716 3.048299 4.000888 3.377487 14 H 2.153298 2.435361 3.329925 4.239914 3.859728 6 7 8 9 10 6 H 0.000000 7 C 2.132427 0.000000 8 H 2.506994 1.086873 0.000000 9 C 3.492639 1.501804 2.202452 0.000000 10 H 4.000352 2.127206 2.661632 1.112147 0.000000 11 H 4.239928 2.153263 2.435760 1.107355 1.771029 12 C 3.955620 2.542526 3.494454 1.540656 2.181445 13 H 4.364672 3.032163 3.865220 2.180746 3.056439 14 H 4.943784 3.449443 4.340323 2.175883 2.368871 11 12 13 14 11 H 0.000000 12 C 2.175872 0.000000 13 H 2.368020 1.112130 0.000000 14 H 2.644791 1.107333 1.771463 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 -0.123492 1.418718 0.048481 2 1 0 -0.091576 2.499520 0.158758 3 6 0 -1.272628 0.725891 0.080444 4 1 0 -2.237784 1.204551 0.226283 5 6 0 -1.270045 -0.730029 -0.080197 6 1 0 -2.233518 -1.212068 -0.226182 7 6 0 -0.118587 -1.419123 -0.048869 8 1 0 -0.083538 -2.499770 -0.159624 9 6 0 1.203417 -0.745889 0.184537 10 1 0 1.464565 -0.864252 1.259089 11 1 0 2.003305 -1.263093 -0.380187 12 6 0 1.200966 0.749946 -0.184372 13 1 0 1.461942 0.868148 -1.258966 14 1 0 1.998813 1.269884 0.380686 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835017 5.0081519 2.6461233 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 132.9092867735 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 -0.000069 0.000191 Ang= -0.03 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(RPM6) = 0.310463771237E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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 -0.000049050 0.000137197 -0.000054778 2 1 -0.000005992 -0.000039603 0.000004915 3 6 0.000086622 -0.000005000 -0.000008441 4 1 -0.000003596 -0.000001456 0.000002010 5 6 -0.000019640 -0.000019617 -0.000021147 6 1 -0.000007953 -0.000008652 0.000007744 7 6 -0.000020423 0.000020173 0.000060482 8 1 0.000001794 0.000003902 -0.000002101 9 6 0.000028282 0.000057337 0.000017608 10 1 -0.000011128 -0.000074219 -0.000040874 11 1 -0.000028171 -0.000001363 -0.000011771 12 6 0.000078052 -0.000012956 0.000013391 13 1 -0.000074484 -0.000054462 0.000045822 14 1 0.000025687 -0.000001282 -0.000012860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137197 RMS 0.000040799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064040 RMS 0.000024275 Search for a local minimum. Step number 22 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 15 16 17 18 19 20 21 22 DE= -4.98D-07 DEPred=-7.79D-07 R= 6.39D-01 Trust test= 6.39D-01 RLast= 2.12D-02 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00076 0.00650 0.00934 0.01624 0.01902 Eigenvalues --- 0.02408 0.02729 0.02874 0.03341 0.03719 Eigenvalues --- 0.04381 0.06859 0.07416 0.08237 0.09550 Eigenvalues --- 0.10301 0.10650 0.11245 0.11626 0.15121 Eigenvalues --- 0.15178 0.16244 0.24711 0.25791 0.27138 Eigenvalues --- 0.27599 0.27828 0.28749 0.28936 0.29716 Eigenvalues --- 0.34615 0.41776 0.44954 0.53395 0.65603 Eigenvalues --- 0.73430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.07938756D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78514 0.45581 -0.42714 0.03955 0.14664 Iteration 1 RMS(Cart)= 0.00052176 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05391 0.00000 -0.00006 0.00004 -0.00003 2.05388 R2 2.53642 0.00005 0.00011 0.00002 0.00013 2.53655 R3 2.83816 -0.00006 -0.00014 -0.00001 -0.00016 2.83800 R4 2.05443 0.00000 0.00000 0.00004 0.00004 2.05447 R5 2.76799 -0.00004 0.00003 -0.00008 -0.00005 2.76794 R6 2.05447 0.00000 -0.00005 0.00005 0.00000 2.05447 R7 2.53652 0.00000 0.00004 -0.00001 0.00003 2.53655 R8 2.05389 0.00000 -0.00003 0.00003 0.00000 2.05389 R9 2.83800 -0.00002 0.00001 -0.00002 -0.00001 2.83799 R10 2.10165 -0.00006 -0.00009 -0.00005 -0.00014 2.10151 R11 2.09260 -0.00001 -0.00001 -0.00007 -0.00007 2.09253 R12 2.91142 -0.00002 -0.00012 0.00000 -0.00011 2.91130 R13 2.10162 -0.00006 -0.00021 0.00007 -0.00014 2.10148 R14 2.09256 -0.00002 -0.00004 -0.00001 -0.00006 2.09250 A1 2.13651 -0.00002 -0.00031 0.00008 -0.00024 2.13627 A2 2.01821 0.00006 0.00064 -0.00004 0.00060 2.01880 A3 2.12804 -0.00003 -0.00032 -0.00005 -0.00037 2.12767 A4 2.13649 -0.00002 -0.00014 -0.00004 -0.00018 2.13631 A5 2.10476 0.00003 0.00017 0.00006 0.00023 2.10499 A6 2.04194 -0.00001 -0.00003 -0.00002 -0.00006 2.04188 A7 2.04191 0.00000 0.00011 -0.00014 -0.00003 2.04188 A8 2.10509 -0.00002 -0.00018 0.00008 -0.00010 2.10500 A9 2.13618 0.00002 0.00007 0.00006 0.00012 2.13631 A10 2.13616 0.00001 0.00005 0.00004 0.00009 2.13625 A11 2.12778 0.00000 -0.00011 0.00000 -0.00011 2.12767 A12 2.01880 0.00000 0.00007 -0.00004 0.00002 2.01882 A13 1.88510 -0.00002 -0.00041 -0.00009 -0.00050 1.88460 A14 1.92541 0.00001 0.00018 0.00018 0.00036 1.92576 A15 1.97864 0.00002 -0.00012 0.00010 -0.00001 1.97863 A16 1.84773 0.00002 0.00046 -0.00002 0.00044 1.84818 A17 1.91247 -0.00001 -0.00012 -0.00001 -0.00013 1.91233 A18 1.90976 -0.00001 0.00004 -0.00017 -0.00013 1.90963 A19 1.97862 0.00002 -0.00006 0.00010 0.00005 1.97867 A20 1.88538 -0.00006 -0.00055 -0.00029 -0.00084 1.88454 A21 1.92538 0.00001 0.00042 -0.00003 0.00039 1.92576 A22 1.91154 0.00006 0.00054 0.00011 0.00064 1.91218 A23 1.90980 -0.00002 -0.00036 0.00020 -0.00016 1.90964 A24 1.84843 0.00000 0.00002 -0.00011 -0.00008 1.84835 D1 -0.00856 0.00000 0.00022 -0.00019 0.00003 -0.00853 D2 3.13535 0.00002 0.00010 0.00006 0.00016 3.13552 D3 -3.11723 0.00000 -0.00003 0.00034 0.00032 -3.11691 D4 0.02668 0.00001 -0.00015 0.00060 0.00046 0.02714 D5 2.76472 0.00000 -0.00099 0.00046 -0.00052 2.76420 D6 -1.39681 0.00004 -0.00073 0.00046 -0.00027 -1.39709 D7 0.61606 0.00000 -0.00079 0.00015 -0.00064 0.61542 D8 -0.40770 0.00000 -0.00077 -0.00004 -0.00081 -0.40850 D9 1.71395 0.00004 -0.00052 -0.00004 -0.00056 1.71339 D10 -2.55636 0.00001 -0.00057 -0.00035 -0.00092 -2.55729 D11 -2.95284 -0.00001 0.00041 -0.00064 -0.00022 -2.95306 D12 0.18591 -0.00001 0.00072 -0.00060 0.00012 0.18603 D13 0.19096 0.00000 0.00030 -0.00039 -0.00009 0.19086 D14 -2.95349 0.00000 0.00061 -0.00036 0.00025 -2.95324 D15 3.13578 0.00001 -0.00002 -0.00011 -0.00013 3.13565 D16 0.02766 -0.00001 -0.00031 -0.00001 -0.00032 0.02734 D17 -0.00882 0.00001 0.00031 -0.00007 0.00023 -0.00859 D18 -3.11694 -0.00001 0.00002 0.00003 0.00005 -3.11690 D19 1.71398 0.00001 -0.00110 0.00054 -0.00056 1.71342 D20 -2.55731 0.00003 -0.00069 0.00056 -0.00013 -2.55743 D21 -0.40866 0.00003 -0.00058 0.00055 -0.00004 -0.40869 D22 -1.39626 -0.00001 -0.00137 0.00063 -0.00074 -1.39700 D23 0.61564 0.00001 -0.00096 0.00065 -0.00030 0.61534 D24 2.76429 0.00001 -0.00085 0.00064 -0.00021 2.76408 D25 0.56909 -0.00001 0.00114 -0.00049 0.00064 0.56973 D26 -1.53784 0.00002 0.00150 -0.00027 0.00123 -1.53661 D27 2.72631 0.00000 0.00137 -0.00031 0.00106 2.72737 D28 -1.53816 0.00001 0.00183 -0.00044 0.00139 -1.53677 D29 2.63809 0.00004 0.00219 -0.00022 0.00197 2.64007 D30 0.61906 0.00002 0.00206 -0.00026 0.00180 0.62086 D31 2.72633 0.00000 0.00132 -0.00031 0.00100 2.72733 D32 0.61940 0.00003 0.00168 -0.00009 0.00159 0.62099 D33 -1.39964 0.00001 0.00155 -0.00013 0.00142 -1.39822 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.859897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340915 1.165780 -0.360413 2 1 0 -3.424678 1.206006 -0.431977 3 6 0 -1.680719 0.033245 -0.071908 4 1 0 -2.192141 -0.907837 0.114559 5 6 0 -0.218172 0.022106 0.007275 6 1 0 0.265495 -0.949891 0.064222 7 6 0 0.475141 1.171470 0.005232 8 1 0 1.559874 1.197346 0.068253 9 6 0 -0.205845 2.509152 -0.042393 10 1 0 -0.259393 2.904240 0.995750 11 1 0 0.408547 3.233749 -0.611282 12 6 0 -1.621840 2.452783 -0.646722 13 1 0 -1.560635 2.573518 -1.750509 14 1 0 -2.213238 3.313956 -0.279641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086868 0.000000 3 C 1.342285 2.132231 0.000000 4 H 2.132515 2.507225 1.087179 0.000000 5 C 2.439103 3.446192 1.464731 2.184687 0.000000 6 H 3.383748 4.302497 2.184682 2.458511 1.087178 7 C 2.839701 3.924402 2.439106 3.383765 1.342284 8 H 3.924400 5.009598 3.446190 4.302507 2.132219 9 C 2.542501 3.494404 2.882055 3.955480 2.487573 10 H 3.032186 3.865415 3.376784 4.363937 3.047208 11 H 3.449489 4.340220 3.859946 4.944002 3.330172 12 C 1.501805 2.202452 2.487577 3.492643 2.882045 13 H 2.126718 2.661442 3.047147 3.999638 3.376642 14 H 2.153482 2.436031 3.330134 4.240209 3.859907 6 7 8 9 10 6 H 0.000000 7 C 2.132512 0.000000 8 H 2.507202 1.086871 0.000000 9 C 3.492637 1.501800 2.202463 0.000000 10 H 3.999697 2.126772 2.661479 1.112071 0.000000 11 H 4.240238 2.153489 2.436033 1.107318 1.771235 12 C 3.955460 2.542466 3.494369 1.540595 2.181236 13 H 4.363761 3.031954 3.865142 2.181115 3.056885 14 H 4.943961 3.449460 4.340212 2.175689 2.368966 11 12 13 14 11 H 0.000000 12 C 2.175692 0.000000 13 H 2.368844 1.112056 0.000000 14 H 2.643894 1.107302 1.771325 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 -0.121461 1.418979 0.048735 2 1 0 -0.088509 2.499703 0.159330 3 6 0 -1.271490 0.727489 0.080429 4 1 0 -2.236015 1.207453 0.226316 5 6 0 -1.270968 -0.728389 -0.080366 6 1 0 -2.235144 -1.209032 -0.226314 7 6 0 -0.120436 -1.419046 -0.048805 8 1 0 -0.086729 -2.499736 -0.159530 9 6 0 1.202377 -0.747423 0.184626 10 1 0 1.462483 -0.865676 1.259365 11 1 0 2.001943 -1.265535 -0.379649 12 6 0 1.201842 0.748274 -0.184595 13 1 0 1.461776 0.866542 -1.259358 14 1 0 2.001001 1.266968 0.379693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832774 5.0088098 2.6463196 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 132.9114256054 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: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000011 0.000656 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461622371E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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 0.000006747 -0.000004366 0.000013672 2 1 -0.000000084 -0.000002717 -0.000000357 3 6 0.000011095 0.000003376 -0.000010125 4 1 0.000001820 0.000000086 0.000001710 5 6 -0.000013055 0.000005451 -0.000000517 6 1 -0.000001566 -0.000001059 0.000001613 7 6 -0.000003767 -0.000006963 0.000001814 8 1 -0.000001005 -0.000000671 0.000001146 9 6 0.000015978 0.000018837 0.000005112 10 1 -0.000007300 -0.000010897 -0.000006119 11 1 -0.000002560 -0.000006478 -0.000000724 12 6 -0.000002096 0.000005468 -0.000003775 13 1 -0.000003847 0.000001573 -0.000001733 14 1 -0.000000359 -0.000001638 -0.000001716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018837 RMS 0.000006449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017867 RMS 0.000003651 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -2.15D-07 DEPred=-1.86D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.96D-03 DXMaxT set to 1.29D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 0 1 1 1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00103 0.00643 0.00927 0.01616 0.01867 Eigenvalues --- 0.02471 0.02748 0.02900 0.03342 0.03663 Eigenvalues --- 0.04331 0.07501 0.07761 0.08140 0.09218 Eigenvalues --- 0.10324 0.10653 0.11187 0.11476 0.14928 Eigenvalues --- 0.15353 0.16470 0.24744 0.25654 0.27056 Eigenvalues --- 0.27317 0.27729 0.28683 0.28946 0.29449 Eigenvalues --- 0.34654 0.41850 0.45508 0.52973 0.65523 Eigenvalues --- 0.73503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.15426988D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04759 -0.02351 -0.04689 0.00781 0.01501 Iteration 1 RMS(Cart)= 0.00007817 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R2 2.53655 -0.00001 0.00001 -0.00001 -0.00001 2.53654 R3 2.83800 0.00000 -0.00001 0.00001 0.00001 2.83801 R4 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R5 2.76794 -0.00002 -0.00001 -0.00002 -0.00003 2.76791 R6 2.05447 0.00000 0.00000 0.00000 0.00000 2.05447 R7 2.53655 -0.00001 0.00000 0.00000 0.00000 2.53655 R8 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R9 2.83799 0.00000 0.00001 0.00001 0.00002 2.83801 R10 2.10151 -0.00001 -0.00001 -0.00002 -0.00003 2.10148 R11 2.09253 -0.00001 -0.00001 -0.00001 -0.00003 2.09250 R12 2.91130 0.00000 0.00000 0.00002 0.00002 2.91133 R13 2.10148 0.00000 -0.00001 0.00000 -0.00001 2.10147 R14 2.09250 0.00000 -0.00001 0.00000 -0.00001 2.09249 A1 2.13627 0.00000 -0.00001 -0.00003 -0.00004 2.13623 A2 2.01880 0.00000 0.00003 0.00000 0.00003 2.01883 A3 2.12767 0.00000 -0.00002 0.00003 0.00001 2.12768 A4 2.13631 0.00000 -0.00001 0.00002 0.00001 2.13632 A5 2.10499 0.00000 0.00000 0.00000 0.00000 2.10499 A6 2.04188 0.00000 0.00000 -0.00002 -0.00002 2.04187 A7 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 A8 2.10500 0.00000 -0.00002 0.00001 0.00000 2.10499 A9 2.13631 0.00000 0.00001 -0.00001 0.00000 2.13631 A10 2.13625 0.00000 0.00001 -0.00001 0.00000 2.13625 A11 2.12767 0.00000 -0.00001 0.00001 0.00000 2.12767 A12 2.01882 0.00000 0.00000 0.00000 0.00000 2.01882 A13 1.88460 0.00000 0.00001 -0.00005 -0.00004 1.88456 A14 1.92576 0.00000 0.00004 -0.00006 -0.00002 1.92574 A15 1.97863 0.00000 -0.00003 0.00002 -0.00001 1.97862 A16 1.84818 0.00000 0.00002 0.00014 0.00017 1.84834 A17 1.91233 0.00000 -0.00007 -0.00003 -0.00010 1.91223 A18 1.90963 0.00000 0.00004 -0.00002 0.00002 1.90965 A19 1.97867 -0.00001 -0.00004 -0.00001 -0.00005 1.97861 A20 1.88454 0.00000 -0.00002 0.00003 0.00001 1.88455 A21 1.92576 0.00000 0.00002 0.00001 0.00003 1.92579 A22 1.91218 0.00001 0.00006 -0.00001 0.00005 1.91223 A23 1.90964 0.00000 0.00001 -0.00002 -0.00001 1.90963 A24 1.84835 0.00000 -0.00003 0.00000 -0.00002 1.84833 D1 -0.00853 0.00000 -0.00002 -0.00002 -0.00004 -0.00857 D2 3.13552 0.00000 0.00000 0.00009 0.00009 3.13561 D3 -3.11691 0.00000 0.00006 0.00000 0.00006 -3.11685 D4 0.02714 0.00000 0.00008 0.00011 0.00019 0.02733 D5 2.76420 0.00000 -0.00014 0.00002 -0.00012 2.76408 D6 -1.39709 0.00000 -0.00010 0.00002 -0.00008 -1.39717 D7 0.61542 0.00000 -0.00013 0.00005 -0.00009 0.61533 D8 -0.40850 0.00000 -0.00021 0.00000 -0.00021 -0.40872 D9 1.71339 0.00000 -0.00017 0.00000 -0.00018 1.71322 D10 -2.55729 0.00000 -0.00020 0.00003 -0.00018 -2.55747 D11 -2.95306 0.00000 0.00002 -0.00014 -0.00012 -2.95318 D12 0.18603 0.00000 0.00005 -0.00011 -0.00006 0.18596 D13 0.19086 0.00000 0.00003 -0.00003 0.00000 0.19086 D14 -2.95324 0.00000 0.00006 0.00000 0.00006 -2.95318 D15 3.13565 0.00000 -0.00002 -0.00004 -0.00006 3.13560 D16 0.02734 0.00000 -0.00002 -0.00001 -0.00002 0.02732 D17 -0.00859 0.00000 0.00001 0.00000 0.00001 -0.00858 D18 -3.11690 0.00000 0.00002 0.00002 0.00004 -3.11686 D19 1.71342 -0.00001 -0.00023 0.00005 -0.00018 1.71324 D20 -2.55743 0.00000 -0.00018 0.00016 -0.00002 -2.55745 D21 -0.40869 0.00000 -0.00012 0.00011 -0.00001 -0.40871 D22 -1.39700 0.00000 -0.00023 0.00008 -0.00015 -1.39715 D23 0.61534 0.00000 -0.00017 0.00019 0.00001 0.61535 D24 2.76408 0.00000 -0.00012 0.00013 0.00002 2.76409 D25 0.56973 0.00000 0.00022 -0.00011 0.00011 0.56984 D26 -1.53661 0.00000 0.00023 -0.00013 0.00010 -1.53652 D27 2.72737 0.00000 0.00022 -0.00012 0.00010 2.72747 D28 -1.53677 0.00000 0.00029 -0.00004 0.00024 -1.53653 D29 2.64007 0.00000 0.00029 -0.00007 0.00023 2.64030 D30 0.62086 0.00000 0.00029 -0.00005 0.00024 0.62109 D31 2.72733 0.00000 0.00028 -0.00019 0.00009 2.72742 D32 0.62099 0.00000 0.00029 -0.00021 0.00007 0.62106 D33 -1.39822 0.00000 0.00028 -0.00020 0.00008 -1.39814 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-4.265653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5018 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4647 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0872 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3423 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1121 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.3995 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.6689 -DE/DX = 0.0 ! ! A3 A(3,1,12) 121.9065 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4015 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6071 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.9913 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.991 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.6074 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.4014 -DE/DX = 0.0 ! ! A10 A(5,7,8) 122.3982 -DE/DX = 0.0 ! ! A11 A(5,7,9) 121.9066 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.67 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.9796 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.3381 -DE/DX = 0.0 ! ! A15 A(7,9,12) 113.3671 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8928 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5686 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4136 -DE/DX = 0.0 ! ! A19 A(1,12,9) 113.3692 -DE/DX = 0.0 ! ! A20 A(1,12,13) 107.976 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.3381 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.56 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4142 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9026 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.4888 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.6519 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -178.5859 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.5548 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 158.377 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -80.0471 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 35.2608 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -23.4056 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 98.1703 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -146.5218 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.1978 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 10.6585 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 10.9355 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -169.2081 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 179.6596 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.5665 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.492 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -178.5851 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 98.1716 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -146.5302 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -23.4163 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -80.0421 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 35.2561 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 158.37 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 32.6432 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -88.0414 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 156.2665 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -88.0507 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 151.2647 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 35.5726 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 156.2646 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 35.58 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -80.1121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340915 1.165780 -0.360413 2 1 0 -3.424678 1.206006 -0.431977 3 6 0 -1.680719 0.033245 -0.071908 4 1 0 -2.192141 -0.907837 0.114559 5 6 0 -0.218172 0.022106 0.007275 6 1 0 0.265495 -0.949891 0.064222 7 6 0 0.475141 1.171470 0.005232 8 1 0 1.559874 1.197346 0.068253 9 6 0 -0.205845 2.509152 -0.042393 10 1 0 -0.259393 2.904240 0.995750 11 1 0 0.408547 3.233749 -0.611282 12 6 0 -1.621840 2.452783 -0.646722 13 1 0 -1.560635 2.573518 -1.750509 14 1 0 -2.213238 3.313956 -0.279641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086868 0.000000 3 C 1.342285 2.132231 0.000000 4 H 2.132515 2.507225 1.087179 0.000000 5 C 2.439103 3.446192 1.464731 2.184687 0.000000 6 H 3.383748 4.302497 2.184682 2.458511 1.087178 7 C 2.839701 3.924402 2.439106 3.383765 1.342284 8 H 3.924400 5.009598 3.446190 4.302507 2.132219 9 C 2.542501 3.494404 2.882055 3.955480 2.487573 10 H 3.032186 3.865415 3.376784 4.363937 3.047208 11 H 3.449489 4.340220 3.859946 4.944002 3.330172 12 C 1.501805 2.202452 2.487577 3.492643 2.882045 13 H 2.126718 2.661442 3.047147 3.999638 3.376642 14 H 2.153482 2.436031 3.330134 4.240209 3.859907 6 7 8 9 10 6 H 0.000000 7 C 2.132512 0.000000 8 H 2.507202 1.086871 0.000000 9 C 3.492637 1.501800 2.202463 0.000000 10 H 3.999697 2.126772 2.661479 1.112071 0.000000 11 H 4.240238 2.153489 2.436033 1.107318 1.771235 12 C 3.955460 2.542466 3.494369 1.540595 2.181236 13 H 4.363761 3.031954 3.865142 2.181115 3.056885 14 H 4.943961 3.449460 4.340212 2.175689 2.368966 11 12 13 14 11 H 0.000000 12 C 2.175692 0.000000 13 H 2.368844 1.112056 0.000000 14 H 2.643894 1.107302 1.771325 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 -0.121461 1.418979 0.048735 2 1 0 -0.088509 2.499703 0.159330 3 6 0 -1.271490 0.727489 0.080429 4 1 0 -2.236015 1.207453 0.226316 5 6 0 -1.270968 -0.728389 -0.080366 6 1 0 -2.235144 -1.209032 -0.226314 7 6 0 -0.120436 -1.419046 -0.048805 8 1 0 -0.086729 -2.499736 -0.159530 9 6 0 1.202377 -0.747423 0.184626 10 1 0 1.462483 -0.865676 1.259365 11 1 0 2.001943 -1.265535 -0.379649 12 6 0 1.201842 0.748274 -0.184595 13 1 0 1.461776 0.866542 -1.259358 14 1 0 2.001001 1.266968 0.379693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832774 5.0088098 2.6463196 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07516 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60668 -0.55675 -0.53173 -0.51212 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22422 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130154 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866052 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166897 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858557 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166897 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858558 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.130152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866053 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856215 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865049 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257074 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856214 0.000000 14 H 0.000000 0.865043 Mulliken charges: 1 1 C -0.130154 2 H 0.133948 3 C -0.166897 4 H 0.141443 5 C -0.166897 6 H 0.141442 7 C -0.130152 8 H 0.133947 9 C -0.257084 10 H 0.143785 11 H 0.134951 12 C -0.257074 13 H 0.143786 14 H 0.134957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003794 3 C -0.025454 5 C -0.025454 7 C 0.003795 9 C 0.021652 12 C 0.021668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7504 Y= 0.0002 Z= -0.0001 Tot= 0.7504 N-N= 1.329114256054D+02 E-N=-2.262874009686D+02 KE=-1.967727318892D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H8|FHT14|08-Feb-2018|0| |# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine||cyclodien e_optPM6||0,1|C,-2.3409153813,1.16578008,-0.3604125551|H,-3.4246783465 ,1.2060058517,-0.4319765385|C,-1.6807191381,0.0332451948,-0.0719083327 |H,-2.192141367,-0.9078369575,0.1145585311|C,-0.2181724733,0.022105766 9,0.0072754257|H,0.2654945144,-0.9498913669,0.0642215656|C,0.475140908 6,1.1714701996,0.0052315569|H,1.5598744478,1.1973460542,0.0682528279|C ,-0.2058446628,2.5091522316,-0.0423925525|H,-0.2593931708,2.9042398047 ,0.9957502228|H,0.4085474839,3.2337488912,-0.6112818221|C,-1.621839841 1,2.4527827719,-0.6467223064|H,-1.5606346408,2.5735176213,-1.750509061 |H,-2.213237533,3.3139556865,-0.2796410316||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0310462|RMSD=3.239e-009|RMSF=6.449e-006|Dipole=0.0042871 ,0.2928267,-0.0373213|PG=C01 [X(C6H8)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:27:34 2018.