Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8936. 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 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_ optPM6+631Gd.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=calcfc b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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+631Gd ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12146 1.41898 0.04874 H -0.08851 2.4997 0.15933 C -1.27149 0.72749 0.08043 H -2.23602 1.20745 0.22632 C -1.27097 -0.72839 -0.08037 H -2.23514 -1.20903 -0.22631 C -0.12044 -1.41905 -0.04881 H -0.08673 -2.49974 -0.15953 C 1.20238 -0.74742 0.18463 H 1.46248 -0.86568 1.25937 H 2.00194 -1.26554 -0.37965 C 1.20184 0.74827 -0.1846 H 1.46178 0.86654 -1.25936 H 2.001 1.26697 0.37969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5018 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4647 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0872 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3423 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1121 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1073 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.3995 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.6689 calculate D2E/DX2 analytically ! ! A3 A(3,1,12) 121.9065 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.4015 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.6071 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 116.9913 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.991 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.6074 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 122.4014 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 122.3982 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 121.9066 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.67 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 107.9796 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.3381 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 113.3671 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.8928 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5685 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4136 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 113.3692 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 107.9761 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 110.3381 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.56 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4142 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9026 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.4889 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.6519 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -178.5859 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 1.5549 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) 158.377 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -80.0471 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 35.2608 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,9) -23.4056 calculate D2E/DX2 analytically ! ! D9 D(3,1,12,13) 98.1703 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,14) -146.5218 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -169.1978 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 10.6585 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 10.9355 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) -169.2081 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) 179.6596 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) 1.5665 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) -0.492 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) -178.5851 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 98.1716 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) -146.5302 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) -23.4163 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -80.0422 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 35.2561 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 158.37 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,1) 32.6432 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) -88.0415 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) 156.2665 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) -88.0507 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 151.2646 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 35.5726 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) 156.2647 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 35.58 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -80.112 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086868 0.000000 3 C 1.342285 2.132232 0.000000 4 H 2.132514 2.507225 1.087178 0.000000 5 C 2.439103 3.446192 1.464731 2.184686 0.000000 6 H 3.383748 4.302497 2.184682 2.458511 1.087177 7 C 2.839701 3.924402 2.439106 3.383765 1.342284 8 H 3.924399 5.009597 3.446189 4.302506 2.132219 9 C 2.542501 3.494403 2.882055 3.955479 2.487573 10 H 3.032186 3.865414 3.376784 4.363936 3.047209 11 H 3.449489 4.340219 3.859946 4.944002 3.330172 12 C 1.501805 2.202452 2.487577 3.492643 2.882046 13 H 2.126719 2.661442 3.047148 3.999638 3.376643 14 H 2.153482 2.436031 3.330134 4.240209 3.859907 6 7 8 9 10 6 H 0.000000 7 C 2.132511 0.000000 8 H 2.507202 1.086870 0.000000 9 C 3.492636 1.501799 2.202462 0.000000 10 H 3.999698 2.126772 2.661479 1.112071 0.000000 11 H 4.240237 2.153489 2.436033 1.107318 1.771234 12 C 3.955460 2.542466 3.494369 1.540595 2.181236 13 H 4.363760 3.031954 3.865141 2.181115 3.056885 14 H 4.943960 3.449460 4.340212 2.175689 2.368965 11 12 13 14 11 H 0.000000 12 C 2.175692 0.000000 13 H 2.368844 1.112056 0.000000 14 H 2.643893 1.107303 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 0.121458 -1.418979 0.048735 2 1 0 0.088503 -2.499703 0.159330 3 6 0 1.271488 -0.727492 0.080429 4 1 0 2.236012 -1.207458 0.226316 5 6 0 1.270969 0.728386 -0.080366 6 1 0 2.235146 1.209027 -0.226314 7 6 0 0.120439 1.419046 -0.048805 8 1 0 0.086734 2.499736 -0.159530 9 6 0 -1.202376 0.747425 0.184626 10 1 0 -1.462481 0.865679 1.259365 11 1 0 -2.001941 1.265539 -0.379649 12 6 0 -1.201844 -0.748272 -0.184595 13 1 0 -1.461778 -0.866539 -1.259358 14 1 0 -2.001004 -1.266964 0.379693 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832781 5.0088097 2.6463197 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3740579585 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417419690 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 39 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 8.56D-02 1.41D-01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.21D-02 3.93D-02. 39 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 8.12D-05 1.48D-03. 39 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.64D-07 7.01D-05. 39 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 1.49D-10 1.93D-06. 24 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-13 4.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 219 with 39 vectors. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18632 -10.18612 -10.18067 -10.18066 -10.17819 Alpha occ. eigenvalues -- -10.17787 -0.83033 -0.73572 -0.73538 -0.61221 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47832 -0.44085 -0.41872 Alpha occ. eigenvalues -- -0.40870 -0.38387 -0.36357 -0.32908 -0.31184 Alpha occ. eigenvalues -- -0.30070 -0.20325 Alpha virt. eigenvalues -- -0.01722 0.08838 0.09756 0.13410 0.13700 Alpha virt. eigenvalues -- 0.14996 0.16856 0.17484 0.19443 0.21603 Alpha virt. eigenvalues -- 0.23696 0.26269 0.26642 0.34702 0.42526 Alpha virt. eigenvalues -- 0.48709 0.50165 0.52890 0.54722 0.58423 Alpha virt. eigenvalues -- 0.58822 0.60855 0.61081 0.63701 0.64830 Alpha virt. eigenvalues -- 0.65614 0.66085 0.71688 0.73290 0.76723 Alpha virt. eigenvalues -- 0.83292 0.85245 0.85692 0.86748 0.87676 Alpha virt. eigenvalues -- 0.90707 0.91015 0.93845 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04682 1.06101 1.07634 1.16827 1.23548 Alpha virt. eigenvalues -- 1.34779 1.36549 1.41143 1.49505 1.51540 Alpha virt. eigenvalues -- 1.58320 1.62078 1.72414 1.75280 1.85142 Alpha virt. eigenvalues -- 1.87242 1.87531 1.93257 1.96225 2.00912 Alpha virt. eigenvalues -- 2.04284 2.06398 2.16608 2.19666 2.21811 Alpha virt. eigenvalues -- 2.23963 2.33845 2.36174 2.39488 2.51282 Alpha virt. eigenvalues -- 2.54002 2.56759 2.61866 2.67866 2.69150 Alpha virt. eigenvalues -- 2.74927 2.96034 3.20048 4.09491 4.16571 Alpha virt. eigenvalues -- 4.17130 4.36368 4.39080 4.62035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922792 0.361653 0.670250 -0.049848 -0.031662 0.006189 2 H 0.361653 0.604643 -0.035668 -0.007566 0.005227 -0.000167 3 C 0.670250 -0.035668 4.825986 0.361993 0.429158 -0.049161 4 H -0.049848 -0.007566 0.361993 0.615756 -0.049161 -0.005758 5 C -0.031662 0.005227 0.429158 -0.049161 4.825993 0.361994 6 H 0.006189 -0.000167 -0.049161 -0.005758 0.361994 0.615753 7 C -0.037664 0.000227 -0.031662 0.006189 0.670243 -0.049847 8 H 0.000227 0.000012 0.005227 -0.000167 -0.035668 -0.007567 9 C -0.028677 0.004289 -0.028923 -0.000089 -0.030640 0.006349 10 H 0.001169 -0.000053 0.003187 0.000013 -0.006250 -0.000180 11 H 0.003500 -0.000150 0.000788 0.000009 0.002298 -0.000145 12 C 0.372523 -0.055436 -0.030638 0.006349 -0.028929 -0.000089 13 H -0.041573 0.002231 -0.006251 -0.000180 0.003189 0.000013 14 H -0.030325 -0.004140 0.002298 -0.000145 0.000788 0.000009 7 8 9 10 11 12 1 C -0.037664 0.000227 -0.028677 0.001169 0.003500 0.372523 2 H 0.000227 0.000012 0.004289 -0.000053 -0.000150 -0.055436 3 C -0.031662 0.005227 -0.028923 0.003187 0.000788 -0.030638 4 H 0.006189 -0.000167 -0.000089 0.000013 0.000009 0.006349 5 C 0.670243 -0.035668 -0.030640 -0.006250 0.002298 -0.028929 6 H -0.049847 -0.007567 0.006349 -0.000180 -0.000145 -0.000089 7 C 4.922798 0.361652 0.372521 -0.041569 -0.030325 -0.028674 8 H 0.361652 0.604646 -0.055435 0.002231 -0.004140 0.004289 9 C 0.372521 -0.055435 5.040194 0.360149 0.365524 0.362508 10 H -0.041569 0.002231 0.360149 0.609699 -0.037886 -0.035403 11 H -0.030325 -0.004140 0.365524 -0.037886 0.601006 -0.032530 12 C -0.028674 0.004289 0.362508 -0.035403 -0.032530 5.040179 13 H 0.001169 -0.000053 -0.035409 0.006398 -0.009108 0.360144 14 H 0.003500 -0.000150 -0.032532 -0.009104 0.001300 0.365526 13 14 1 C -0.041573 -0.030325 2 H 0.002231 -0.004140 3 C -0.006251 0.002298 4 H -0.000180 -0.000145 5 C 0.003189 0.000788 6 H 0.000013 0.000009 7 C 0.001169 0.003500 8 H -0.000053 -0.000150 9 C -0.035409 -0.032532 10 H 0.006398 -0.009104 11 H -0.009108 0.001300 12 C 0.360144 0.365526 13 H 0.609696 -0.037870 14 H -0.037870 0.600978 Mulliken charges: 1 1 C -0.118556 2 H 0.124897 3 C -0.116585 4 H 0.122604 5 C -0.116583 6 H 0.122606 7 C -0.118558 8 H 0.124896 9 C -0.299829 10 H 0.147599 11 H 0.139859 12 C -0.299821 13 H 0.147604 14 H 0.139866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006342 3 C 0.006019 5 C 0.006023 7 C 0.006338 9 C -0.012372 12 C -0.012351 APT charges: 1 1 C -0.523204 2 H 0.515301 3 C -0.520035 4 H 0.521249 5 C -0.520023 6 H 0.521249 7 C -0.523210 8 H 0.515297 9 C -0.867809 10 H 0.399190 11 H 0.475304 12 C -0.867731 13 H 0.399120 14 H 0.475302 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007903 3 C 0.001215 5 C 0.001226 7 C -0.007914 9 C 0.006686 12 C 0.006691 Electronic spatial extent (au): = 510.9001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= -0.0002 Z= -0.0001 Tot= 0.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1727 YY= -34.7566 ZZ= -38.5361 XY= 0.0002 XZ= -0.0001 YZ= -0.4008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6491 YY= 1.0652 ZZ= -2.7143 XY= 0.0002 XZ= -0.0001 YZ= -0.4008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6531 YYY= -0.0012 ZZZ= -0.0002 XYY= -0.6961 XXY= 0.0023 XXZ= 0.0007 XZZ= -2.9726 YZZ= -0.0009 YYZ= -0.0007 XYZ= -0.4088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9628 YYYY= -298.6371 ZZZZ= -58.1519 XXXY= 0.0018 XXXZ= 0.0018 YYYX= -0.0030 YYYZ= -3.7683 ZZZX= -0.0007 ZZZY= 1.5733 XXYY= -104.0359 XXZZ= -65.0890 YYZZ= -66.6061 XXYZ= -2.9572 YYXZ= -0.0017 ZZXY= 0.0011 N-N= 2.183740579585D+02 E-N=-9.765327196107D+02 KE= 2.310711700325D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.385 0.000 104.584 0.002 -1.644 50.837 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 -0.001489160 0.004590604 0.003894922 2 1 -0.004405469 0.001349143 -0.000327518 3 6 0.001096864 -0.000079524 0.001523553 4 1 0.001287266 0.003303730 -0.000436999 5 6 0.001098798 0.000084484 -0.001530722 6 1 0.001288677 -0.003303503 0.000438179 7 6 -0.001487703 -0.004599790 -0.003882152 8 1 -0.004402995 -0.001350797 0.000328984 9 6 0.008423597 -0.000094624 0.004642044 10 1 -0.000459243 0.000087569 -0.005056223 11 1 -0.004460885 0.002305178 0.004575158 12 6 0.008405017 0.000083623 -0.004640695 13 1 -0.000444247 -0.000073325 0.005052777 14 1 -0.004450519 -0.002302768 -0.004581307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008423597 RMS 0.003382865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006631107 RMS 0.002403441 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 --- 0.00109 0.00702 0.01191 0.01731 0.01788 Eigenvalues --- 0.02548 0.02627 0.03937 0.04029 0.04465 Eigenvalues --- 0.04978 0.07855 0.08257 0.09806 0.10528 Eigenvalues --- 0.11065 0.11516 0.12466 0.12606 0.18210 Eigenvalues --- 0.18297 0.20641 0.26500 0.28183 0.29029 Eigenvalues --- 0.30425 0.30707 0.31681 0.32251 0.33816 Eigenvalues --- 0.35904 0.35945 0.36036 0.36061 0.56710 Eigenvalues --- 0.57776 RFO step: Lambda=-2.47900024D-03 EMin= 1.09317067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04308845 RMS(Int)= 0.00114169 Iteration 2 RMS(Cart)= 0.00126874 RMS(Int)= 0.00041910 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00041910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 0.00117 0.00000 0.00211 0.00211 2.05599 R2 2.53655 -0.00178 0.00000 0.00044 0.00060 2.53716 R3 2.83800 0.00594 0.00000 0.01813 0.01806 2.85606 R4 2.05447 0.00026 0.00000 0.00102 0.00102 2.05549 R5 2.76794 0.00394 0.00000 0.00421 0.00446 2.77240 R6 2.05447 0.00026 0.00000 0.00103 0.00103 2.05549 R7 2.53655 -0.00178 0.00000 0.00044 0.00061 2.53716 R8 2.05389 0.00117 0.00000 0.00211 0.00211 2.05599 R9 2.83799 0.00594 0.00000 0.01814 0.01808 2.85607 R10 2.10151 -0.00500 0.00000 -0.01673 -0.01673 2.08478 R11 2.09253 -0.00663 0.00000 -0.02072 -0.02072 2.07180 R12 2.91130 0.00333 0.00000 0.00357 0.00317 2.91447 R13 2.10148 -0.00500 0.00000 -0.01670 -0.01670 2.08478 R14 2.09250 -0.00663 0.00000 -0.02069 -0.02069 2.07180 A1 2.13627 -0.00352 0.00000 -0.02858 -0.02841 2.10786 A2 2.01880 0.00546 0.00000 0.04496 0.04503 2.06383 A3 2.12767 -0.00196 0.00000 -0.01730 -0.01803 2.10964 A4 2.13631 -0.00443 0.00000 -0.02994 -0.02986 2.10644 A5 2.10499 0.00167 0.00000 0.00415 0.00381 2.10880 A6 2.04188 0.00276 0.00000 0.02583 0.02590 2.06779 A7 2.04188 0.00276 0.00000 0.02584 0.02591 2.06778 A8 2.10500 0.00167 0.00000 0.00415 0.00381 2.10880 A9 2.13631 -0.00443 0.00000 -0.02994 -0.02986 2.10645 A10 2.13625 -0.00351 0.00000 -0.02856 -0.02839 2.10786 A11 2.12767 -0.00197 0.00000 -0.01731 -0.01803 2.10964 A12 2.01882 0.00546 0.00000 0.04494 0.04501 2.06383 A13 1.88460 0.00055 0.00000 0.00875 0.00939 1.89399 A14 1.92576 -0.00070 0.00000 0.00151 0.00176 1.92753 A15 1.97863 0.00002 0.00000 -0.01238 -0.01382 1.96481 A16 1.84818 -0.00072 0.00000 -0.00286 -0.00307 1.84511 A17 1.91233 0.00014 0.00000 0.00257 0.00273 1.91506 A18 1.90963 0.00067 0.00000 0.00312 0.00377 1.91340 A19 1.97867 0.00001 0.00000 -0.01242 -0.01385 1.96481 A20 1.88454 0.00056 0.00000 0.00881 0.00945 1.89399 A21 1.92576 -0.00070 0.00000 0.00151 0.00176 1.92753 A22 1.91218 0.00015 0.00000 0.00270 0.00287 1.91505 A23 1.90964 0.00067 0.00000 0.00311 0.00377 1.91340 A24 1.84835 -0.00073 0.00000 -0.00303 -0.00323 1.84512 D1 -0.00853 -0.00008 0.00000 -0.00792 -0.00753 -0.01606 D2 3.13552 -0.00079 0.00000 -0.02991 -0.02902 3.10650 D3 -3.11691 0.00058 0.00000 0.02634 0.02568 -3.09123 D4 0.02714 -0.00013 0.00000 0.00436 0.00420 0.03133 D5 2.76420 0.00019 0.00000 -0.03659 -0.03602 2.72818 D6 -1.39709 0.00078 0.00000 -0.03497 -0.03474 -1.43183 D7 0.61542 -0.00016 0.00000 -0.03281 -0.03229 0.58313 D8 -0.40851 -0.00058 0.00000 -0.06992 -0.06969 -0.47820 D9 1.71339 0.00001 0.00000 -0.06830 -0.06842 1.64498 D10 -2.55729 -0.00093 0.00000 -0.06614 -0.06596 -2.62325 D11 -2.95306 -0.00003 0.00000 0.01148 0.01143 -2.94163 D12 0.18603 0.00064 0.00000 0.03239 0.03253 0.21856 D13 0.19086 -0.00069 0.00000 -0.00928 -0.00952 0.18135 D14 -2.95324 -0.00002 0.00000 0.01163 0.01159 -2.94165 D15 3.13565 -0.00080 0.00000 -0.03002 -0.02914 3.10652 D16 0.02734 -0.00014 0.00000 0.00417 0.00401 0.03135 D17 -0.00859 -0.00008 0.00000 -0.00787 -0.00748 -0.01607 D18 -3.11690 0.00058 0.00000 0.02632 0.02567 -3.09123 D19 1.71342 0.00000 0.00000 -0.06832 -0.06844 1.64497 D20 -2.55743 -0.00092 0.00000 -0.06600 -0.06582 -2.62326 D21 -0.40869 -0.00057 0.00000 -0.06975 -0.06952 -0.47822 D22 -1.39700 0.00077 0.00000 -0.03505 -0.03483 -1.43183 D23 0.61533 -0.00016 0.00000 -0.03273 -0.03221 0.58313 D24 2.76408 0.00019 0.00000 -0.03648 -0.03591 2.72817 D25 0.56973 0.00121 0.00000 0.09988 0.10011 0.66984 D26 -1.53661 0.00038 0.00000 0.09500 0.09528 -1.44133 D27 2.72737 0.00080 0.00000 0.09536 0.09541 2.82278 D28 -1.53677 0.00039 0.00000 0.09515 0.09543 -1.44134 D29 2.64007 -0.00043 0.00000 0.09027 0.09061 2.73068 D30 0.62086 -0.00001 0.00000 0.09064 0.09074 0.71160 D31 2.72733 0.00081 0.00000 0.09539 0.09544 2.82277 D32 0.62099 -0.00002 0.00000 0.09051 0.09062 0.71160 D33 -1.39822 0.00040 0.00000 0.09087 0.09075 -1.30747 Item Value Threshold Converged? Maximum Force 0.006631 0.000450 NO RMS Force 0.002403 0.000300 NO Maximum Displacement 0.155555 0.001800 NO RMS Displacement 0.043394 0.001200 NO Predicted change in Energy=-1.401758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112887 1.424942 0.077199 2 1 0 -0.117571 2.506044 0.199292 3 6 0 -1.258701 0.725671 0.104067 4 1 0 -2.211080 1.226412 0.263340 5 6 0 -1.258186 -0.726578 -0.104075 6 1 0 -2.210211 -1.227989 -0.263358 7 6 0 -0.111876 -1.425035 -0.077220 8 1 0 -0.115794 -2.506138 -0.199327 9 6 0 1.205896 -0.742135 0.207992 10 1 0 1.417796 -0.826386 1.287387 11 1 0 2.025805 -1.265894 -0.297391 12 6 0 1.205369 0.742975 -0.208004 13 1 0 1.417205 0.827365 -1.287402 14 1 0 2.024906 1.267319 0.297377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087984 0.000000 3 C 1.342605 2.116830 0.000000 4 H 2.115768 2.454453 1.087720 0.000000 5 C 2.444096 3.441348 1.467089 2.203899 0.000000 6 H 3.398940 4.305367 2.203897 2.510278 1.087720 7 C 2.854157 3.940796 2.444097 3.398943 1.342606 8 H 3.940795 5.028008 3.441348 4.305371 2.116830 9 C 2.540181 3.507465 2.870452 3.943853 2.483814 10 H 2.979266 3.827060 3.312516 4.293180 3.017782 11 H 3.457589 4.366723 3.862057 4.947445 3.333592 12 C 1.511364 2.241534 2.483813 3.482528 2.870452 13 H 2.135513 2.717308 3.017780 3.965916 3.312509 14 H 2.154875 2.476746 3.333590 4.236321 3.862057 6 7 8 9 10 6 H 0.000000 7 C 2.115770 0.000000 8 H 2.454455 1.087984 0.000000 9 C 3.482530 1.511365 2.241535 0.000000 10 H 3.965921 2.135516 2.717312 1.103219 0.000000 11 H 4.236323 2.154874 2.476746 1.096351 1.753387 12 C 3.943850 2.540179 3.507461 1.542273 2.178122 13 H 4.293168 2.979251 3.827040 2.178115 3.060136 14 H 4.947444 3.457590 4.366725 2.171790 2.394223 11 12 13 14 11 H 0.000000 12 C 2.171787 0.000000 13 H 2.394211 1.103220 0.000000 14 H 2.602098 1.096352 1.753392 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 0.118088 -1.425816 0.059917 2 1 0 0.122428 -2.508321 0.168889 3 6 0 1.264123 -0.727287 0.095260 4 1 0 2.216344 -1.230226 0.248442 5 6 0 1.264071 0.727380 -0.095253 6 1 0 2.216255 1.230384 -0.248447 7 6 0 0.117983 1.425824 -0.059923 8 1 0 0.122244 2.508328 -0.168908 9 6 0 -1.200007 0.739934 0.216991 10 1 0 -1.411879 0.811154 1.297329 11 1 0 -2.019750 1.270045 -0.281999 12 6 0 -1.199952 -0.740021 -0.216988 13 1 0 -1.411815 -0.811245 -1.297329 14 1 0 -2.019655 -1.270196 0.282000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0483082 5.0274121 2.6557507 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3338440578 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.35D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002903 -0.000002 0.000158 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 5857 IAlg= 4 N= 106 NDim= 106 NE2= 7444884 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418804480 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0102 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 0.000068046 0.000276316 0.000324094 2 1 -0.000151078 0.000024424 0.000078749 3 6 -0.000074195 -0.000029971 -0.000034359 4 1 0.000018554 0.000057023 -0.000020082 5 6 -0.000073482 0.000030029 0.000033495 6 1 0.000018648 -0.000057277 0.000020419 7 6 0.000067719 -0.000276099 -0.000323076 8 1 -0.000150995 -0.000024520 -0.000078603 9 6 0.000211291 0.000154287 -0.000034105 10 1 -0.000410181 0.000088019 0.000148725 11 1 0.000336998 -0.000117577 0.000239472 12 6 0.000211566 -0.000154619 0.000033332 13 1 -0.000409609 -0.000087585 -0.000148093 14 1 0.000336718 0.000117551 -0.000239968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410181 RMS 0.000179806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285268 RMS 0.000115885 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-03 DEPred=-1.40D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0855D+00 Trust test= 9.88D-01 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00702 0.01189 0.01731 0.01787 Eigenvalues --- 0.02548 0.02625 0.03937 0.04042 0.04465 Eigenvalues --- 0.04998 0.07854 0.08257 0.09809 0.10525 Eigenvalues --- 0.10947 0.11510 0.12463 0.12544 0.18198 Eigenvalues --- 0.18210 0.20620 0.26397 0.28179 0.28818 Eigenvalues --- 0.30425 0.30660 0.31679 0.32472 0.33684 Eigenvalues --- 0.35904 0.35928 0.36023 0.36061 0.56703 Eigenvalues --- 0.57793 RFO step: Lambda=-2.76713790D-04 EMin= 1.14502612D-03 Quartic linear search produced a step of 0.11997. Iteration 1 RMS(Cart)= 0.05544412 RMS(Int)= 0.00165155 Iteration 2 RMS(Cart)= 0.00191118 RMS(Int)= 0.00046765 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00046765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R2 2.53716 0.00007 0.00007 0.00204 0.00233 2.53949 R3 2.85606 0.00029 0.00217 -0.00122 0.00080 2.85686 R4 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R5 2.77240 0.00008 0.00053 0.00000 0.00092 2.77331 R6 2.05549 0.00001 0.00012 -0.00003 0.00010 2.05559 R7 2.53716 0.00007 0.00007 0.00204 0.00233 2.53949 R8 2.05599 0.00003 0.00025 -0.00065 -0.00040 2.05559 R9 2.85607 0.00028 0.00217 -0.00122 0.00080 2.85686 R10 2.08478 0.00006 -0.00201 0.00407 0.00207 2.08685 R11 2.07180 0.00020 -0.00249 0.00291 0.00042 2.07223 R12 2.91447 0.00015 0.00038 -0.00973 -0.00980 2.90468 R13 2.08478 0.00006 -0.00200 0.00407 0.00207 2.08685 R14 2.07180 0.00020 -0.00248 0.00290 0.00042 2.07222 A1 2.10786 -0.00013 -0.00341 0.00620 0.00328 2.11114 A2 2.06383 0.00021 0.00540 0.00396 0.00982 2.07365 A3 2.10964 -0.00008 -0.00216 -0.01036 -0.01353 2.09611 A4 2.10644 -0.00009 -0.00358 0.00598 0.00263 2.10908 A5 2.10880 0.00006 0.00046 -0.00375 -0.00378 2.10502 A6 2.06779 0.00003 0.00311 -0.00223 0.00111 2.06889 A7 2.06778 0.00003 0.00311 -0.00223 0.00111 2.06889 A8 2.10880 0.00006 0.00046 -0.00375 -0.00378 2.10502 A9 2.10645 -0.00009 -0.00358 0.00598 0.00263 2.10908 A10 2.10786 -0.00013 -0.00341 0.00620 0.00328 2.11114 A11 2.10964 -0.00008 -0.00216 -0.01036 -0.01353 2.09611 A12 2.06383 0.00021 0.00540 0.00396 0.00981 2.07365 A13 1.89399 -0.00005 0.00113 -0.00021 0.00139 1.89538 A14 1.92753 0.00000 0.00021 0.01027 0.01106 1.93858 A15 1.96481 -0.00002 -0.00166 -0.01582 -0.01939 1.94542 A16 1.84511 0.00001 -0.00037 0.00638 0.00574 1.85085 A17 1.91506 0.00000 0.00033 -0.00388 -0.00331 1.91176 A18 1.91340 0.00005 0.00045 0.00453 0.00578 1.91918 A19 1.96481 -0.00002 -0.00166 -0.01581 -0.01939 1.94543 A20 1.89399 -0.00005 0.00113 -0.00021 0.00139 1.89538 A21 1.92753 0.00000 0.00021 0.01027 0.01106 1.93858 A22 1.91505 0.00001 0.00034 -0.00389 -0.00331 1.91175 A23 1.91340 0.00005 0.00045 0.00453 0.00578 1.91918 A24 1.84512 0.00001 -0.00039 0.00640 0.00574 1.85086 D1 -0.01606 -0.00001 -0.00090 0.00000 -0.00081 -0.01687 D2 3.10650 -0.00005 -0.00348 -0.00010 -0.00330 3.10320 D3 -3.09123 0.00004 0.00308 0.00335 0.00622 -3.08501 D4 0.03133 0.00000 0.00050 0.00326 0.00373 0.03507 D5 2.72818 -0.00003 -0.00432 -0.06493 -0.06899 2.65919 D6 -1.43183 -0.00006 -0.00417 -0.08027 -0.08456 -1.51638 D7 0.58313 -0.00008 -0.00387 -0.06709 -0.07067 0.51246 D8 -0.47820 -0.00009 -0.00836 -0.06809 -0.07609 -0.55429 D9 1.64498 -0.00013 -0.00821 -0.08343 -0.09166 1.55332 D10 -2.62325 -0.00014 -0.00791 -0.07025 -0.07777 -2.70102 D11 -2.94163 0.00001 0.00137 0.03256 0.03383 -2.90780 D12 0.21856 0.00005 0.00390 0.03257 0.03626 0.25482 D13 0.18135 -0.00003 -0.00114 0.03256 0.03141 0.21276 D14 -2.94165 0.00001 0.00139 0.03257 0.03385 -2.90780 D15 3.10652 -0.00005 -0.00350 -0.00010 -0.00331 3.10320 D16 0.03135 0.00000 0.00048 0.00325 0.00371 0.03506 D17 -0.01607 -0.00001 -0.00090 0.00000 -0.00080 -0.01687 D18 -3.09123 0.00004 0.00308 0.00335 0.00622 -3.08501 D19 1.64497 -0.00013 -0.00821 -0.08341 -0.09163 1.55334 D20 -2.62326 -0.00014 -0.00790 -0.07025 -0.07775 -2.70101 D21 -0.47822 -0.00009 -0.00834 -0.06809 -0.07607 -0.55428 D22 -1.43183 -0.00006 -0.00418 -0.08024 -0.08454 -1.51637 D23 0.58313 -0.00008 -0.00386 -0.06708 -0.07066 0.51247 D24 2.72817 -0.00003 -0.00431 -0.06492 -0.06898 2.65919 D25 0.66984 0.00014 0.01201 0.09719 0.10915 0.77899 D26 -1.44133 0.00020 0.01143 0.11074 0.12232 -1.31901 D27 2.82278 0.00016 0.01145 0.10267 0.11399 2.93677 D28 -1.44134 0.00020 0.01145 0.11073 0.12232 -1.31902 D29 2.73068 0.00027 0.01087 0.12428 0.13548 2.86616 D30 0.71160 0.00023 0.01089 0.11621 0.12715 0.83875 D31 2.82277 0.00016 0.01145 0.10267 0.11399 2.93676 D32 0.71160 0.00023 0.01087 0.11622 0.12715 0.83876 D33 -1.30747 0.00019 0.01089 0.10815 0.11882 -1.18865 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.188301 0.001800 NO RMS Displacement 0.055854 0.001200 NO Predicted change in Energy=-1.880760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101780 1.421941 0.101923 2 1 0 -0.099764 2.498861 0.255176 3 6 0 -1.248752 0.722153 0.127624 4 1 0 -2.199126 1.215933 0.317933 5 6 0 -1.248239 -0.723050 -0.127644 6 1 0 -2.198262 -1.217502 -0.317958 7 6 0 -0.100772 -1.422026 -0.101937 8 1 0 -0.097993 -2.498945 -0.255189 9 6 0 1.200542 -0.730891 0.236316 10 1 0 1.343434 -0.765231 1.330807 11 1 0 2.054690 -1.264265 -0.197755 12 6 0 1.200021 0.731726 -0.236329 13 1 0 1.342878 0.766155 -1.330822 14 1 0 2.053793 1.265709 0.197732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087772 0.000000 3 C 1.343841 2.119702 0.000000 4 H 2.118480 2.461131 1.087772 0.000000 5 C 2.442960 3.441839 1.467574 2.205081 0.000000 6 H 3.396792 4.306221 2.205080 2.515147 1.087772 7 C 2.851264 3.937116 2.442961 3.396794 1.343841 8 H 3.937116 5.023797 3.441840 4.306222 2.119702 9 C 2.519680 3.481731 2.849946 3.918485 2.475693 10 H 2.895259 3.727479 3.221706 4.183379 2.974160 11 H 3.457727 4.359809 3.868392 4.950987 3.347711 12 C 1.511786 2.248062 2.475690 3.477910 2.849940 13 H 2.137721 2.756606 2.974147 3.932746 3.221685 14 H 2.163350 2.482292 3.347711 4.254909 3.868391 6 7 8 9 10 6 H 0.000000 7 C 2.118481 0.000000 8 H 2.461130 1.087772 0.000000 9 C 3.477913 1.511787 2.248062 0.000000 10 H 3.932758 2.137724 2.756603 1.104314 0.000000 11 H 4.254908 2.163351 2.482293 1.096574 1.758244 12 C 3.918479 2.519676 3.481728 1.537089 2.171950 13 H 4.183356 2.895241 3.727462 2.171941 3.070735 14 H 4.950985 3.457726 4.359810 2.171621 2.431704 11 12 13 14 11 H 0.000000 12 C 2.171619 0.000000 13 H 2.431692 1.104314 0.000000 14 H 2.560699 1.096574 1.758247 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 0.110607 -1.424062 0.066717 2 1 0 0.108291 -2.504444 0.193278 3 6 0 1.257773 -0.725443 0.109717 4 1 0 2.208010 -1.224045 0.287742 5 6 0 1.257662 0.725633 -0.109717 6 1 0 2.207822 1.224379 -0.287745 7 6 0 0.110389 1.424078 -0.066714 8 1 0 0.107910 2.504460 -0.193275 9 6 0 -1.191116 0.725147 0.254344 10 1 0 -1.333999 0.732437 1.349351 11 1 0 -2.045117 1.269335 -0.166391 12 6 0 -1.191002 -0.725328 -0.254345 13 1 0 -1.333870 -0.732627 -1.349353 14 1 0 -2.044923 -1.269649 0.166378 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619738 5.0522277 2.6876577 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.7562257656 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003908 0.000000 -0.000020 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418866131 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0102 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 -0.000397491 0.000134438 -0.000569430 2 1 -0.000179645 0.000025632 0.000023642 3 6 0.000079989 -0.000093587 -0.000023212 4 1 0.000052840 0.000075763 0.000038676 5 6 0.000080181 0.000093529 0.000023279 6 1 0.000052928 -0.000075850 -0.000038590 7 6 -0.000397339 -0.000134697 0.000569464 8 1 -0.000179650 -0.000025755 -0.000023588 9 6 0.000806101 -0.000530541 -0.000495670 10 1 -0.000083188 0.000031007 -0.000359000 11 1 -0.000279142 -0.000134816 -0.000033732 12 6 0.000806112 0.000530627 0.000495533 13 1 -0.000082783 -0.000030423 0.000358956 14 1 -0.000278913 0.000134674 0.000033674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806112 RMS 0.000306310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602227 RMS 0.000175773 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -6.17D-05 DEPred=-1.88D-04 R= 3.28D-01 Trust test= 3.28D-01 RLast= 4.62D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00246 0.00702 0.01187 0.01733 0.01786 Eigenvalues --- 0.02548 0.02628 0.03936 0.04072 0.04464 Eigenvalues --- 0.05046 0.07853 0.08254 0.09818 0.10517 Eigenvalues --- 0.10921 0.11506 0.12463 0.12525 0.18141 Eigenvalues --- 0.18208 0.20546 0.26439 0.28169 0.28803 Eigenvalues --- 0.30423 0.30645 0.31674 0.32439 0.33626 Eigenvalues --- 0.35904 0.35924 0.36021 0.36060 0.56675 Eigenvalues --- 0.57784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.02273349D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57107 0.42893 Iteration 1 RMS(Cart)= 0.02389193 RMS(Int)= 0.00027893 Iteration 2 RMS(Cart)= 0.00033290 RMS(Int)= 0.00009674 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R2 2.53949 -0.00010 -0.00100 -0.00005 -0.00110 2.53839 R3 2.85686 0.00035 -0.00034 0.00124 0.00093 2.85779 R4 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 R5 2.77331 -0.00002 -0.00039 -0.00028 -0.00075 2.77256 R6 2.05559 0.00000 -0.00004 0.00002 -0.00003 2.05556 R7 2.53949 -0.00010 -0.00100 -0.00006 -0.00110 2.53839 R8 2.05559 0.00003 0.00017 0.00007 0.00024 2.05583 R9 2.85686 0.00035 -0.00034 0.00124 0.00093 2.85779 R10 2.08685 -0.00037 -0.00089 -0.00048 -0.00137 2.08548 R11 2.07223 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 R12 2.90468 0.00060 0.00420 0.00129 0.00558 2.91026 R13 2.08685 -0.00037 -0.00089 -0.00048 -0.00137 2.08548 R14 2.07222 -0.00014 -0.00018 -0.00020 -0.00038 2.07184 A1 2.11114 -0.00018 -0.00141 -0.00142 -0.00294 2.10820 A2 2.07365 0.00018 -0.00421 0.00124 -0.00307 2.07058 A3 2.09611 0.00000 0.00580 0.00021 0.00622 2.10233 A4 2.10908 -0.00017 -0.00113 -0.00103 -0.00221 2.10687 A5 2.10502 0.00014 0.00162 0.00042 0.00214 2.10716 A6 2.06889 0.00003 -0.00047 0.00061 0.00008 2.06897 A7 2.06889 0.00003 -0.00047 0.00061 0.00008 2.06897 A8 2.10502 0.00014 0.00162 0.00042 0.00214 2.10717 A9 2.10908 -0.00017 -0.00113 -0.00103 -0.00221 2.10687 A10 2.11114 -0.00018 -0.00141 -0.00142 -0.00293 2.10820 A11 2.09611 0.00000 0.00580 0.00021 0.00622 2.10233 A12 2.07365 0.00018 -0.00421 0.00124 -0.00307 2.07058 A13 1.89538 -0.00016 -0.00060 -0.00275 -0.00341 1.89197 A14 1.93858 -0.00003 -0.00474 0.00087 -0.00401 1.93457 A15 1.94542 0.00000 0.00832 0.00026 0.00897 1.95439 A16 1.85085 0.00003 -0.00246 0.00088 -0.00153 1.84932 A17 1.91176 -0.00012 0.00142 -0.00155 -0.00016 1.91160 A18 1.91918 0.00026 -0.00248 0.00220 -0.00045 1.91873 A19 1.94543 0.00000 0.00832 0.00025 0.00897 1.95440 A20 1.89538 -0.00016 -0.00060 -0.00274 -0.00341 1.89197 A21 1.93858 -0.00002 -0.00474 0.00087 -0.00401 1.93457 A22 1.91175 -0.00012 0.00142 -0.00154 -0.00015 1.91160 A23 1.91918 0.00026 -0.00248 0.00220 -0.00045 1.91873 A24 1.85086 0.00003 -0.00246 0.00087 -0.00154 1.84932 D1 -0.01687 0.00002 0.00035 0.00060 0.00093 -0.01594 D2 3.10320 0.00007 0.00141 0.00062 0.00200 3.10520 D3 -3.08501 -0.00008 -0.00267 0.00017 -0.00248 -3.08748 D4 0.03507 -0.00003 -0.00160 0.00019 -0.00141 0.03366 D5 2.65919 0.00022 0.02959 0.00125 0.03081 2.69000 D6 -1.51638 -0.00003 0.03627 -0.00230 0.03399 -1.48239 D7 0.51246 -0.00010 0.03031 -0.00239 0.02788 0.54034 D8 -0.55429 0.00030 0.03264 0.00156 0.03414 -0.52015 D9 1.55332 0.00005 0.03931 -0.00199 0.03732 1.59064 D10 -2.70102 -0.00002 0.03336 -0.00208 0.03121 -2.66982 D11 -2.90780 -0.00002 -0.01451 -0.00110 -0.01559 -2.92339 D12 0.25482 -0.00007 -0.01555 -0.00109 -0.01660 0.23822 D13 0.21276 0.00002 -0.01347 -0.00109 -0.01457 0.19818 D14 -2.90780 -0.00002 -0.01452 -0.00109 -0.01559 -2.92339 D15 3.10320 0.00007 0.00142 0.00061 0.00200 3.10520 D16 0.03506 -0.00003 -0.00159 0.00019 -0.00141 0.03366 D17 -0.01687 0.00002 0.00034 0.00060 0.00093 -0.01594 D18 -3.08501 -0.00008 -0.00267 0.00017 -0.00247 -3.08748 D19 1.55334 0.00005 0.03930 -0.00200 0.03730 1.59064 D20 -2.70101 -0.00002 0.03335 -0.00208 0.03119 -2.66982 D21 -0.55428 0.00030 0.03263 0.00157 0.03413 -0.52015 D22 -1.51637 -0.00003 0.03626 -0.00231 0.03398 -1.48239 D23 0.51247 -0.00010 0.03031 -0.00239 0.02787 0.54034 D24 2.65919 0.00022 0.02959 0.00126 0.03081 2.69000 D25 0.77899 -0.00045 -0.04682 -0.00251 -0.04933 0.72966 D26 -1.31901 -0.00017 -0.05246 0.00177 -0.05072 -1.36974 D27 2.93677 -0.00029 -0.04889 0.00034 -0.04852 2.88825 D28 -1.31902 -0.00017 -0.05247 0.00178 -0.05071 -1.36973 D29 2.86616 0.00011 -0.05811 0.00606 -0.05211 2.81405 D30 0.83875 -0.00001 -0.05454 0.00464 -0.04991 0.78885 D31 2.93676 -0.00029 -0.04889 0.00035 -0.04851 2.88824 D32 0.83876 -0.00001 -0.05454 0.00463 -0.04991 0.78885 D33 -1.18865 -0.00014 -0.05097 0.00321 -0.04771 -1.23636 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.079892 0.001800 NO RMS Displacement 0.023866 0.001200 NO Predicted change in Energy=-5.465016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106654 1.423648 0.091480 2 1 0 -0.109641 2.502462 0.231748 3 6 0 -1.252850 0.723709 0.117223 4 1 0 -2.203885 1.221344 0.293600 5 6 0 -1.252337 -0.724611 -0.117240 6 1 0 -2.203019 -1.222919 -0.293617 7 6 0 -0.105646 -1.423738 -0.091498 8 1 0 -0.107869 -2.502553 -0.231765 9 6 0 1.204185 -0.736525 0.223257 10 1 0 1.373784 -0.791941 1.312327 11 1 0 2.044308 -1.267179 -0.240027 12 6 0 1.203663 0.737363 -0.223274 13 1 0 1.373223 0.792899 -1.312344 14 1 0 2.043409 1.268613 0.240009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087898 0.000000 3 C 1.343258 2.117546 0.000000 4 H 2.116638 2.455799 1.087758 0.000000 5 C 2.443598 3.441155 1.467176 2.204762 0.000000 6 H 3.398142 4.305427 2.204762 2.513812 1.087758 7 C 2.853259 3.939486 2.443598 3.398142 1.343258 8 H 3.939486 5.026433 3.441155 4.305427 2.117546 9 C 2.530220 3.495318 2.860166 3.931049 2.480036 10 H 2.931040 3.771113 3.259551 4.229756 2.990770 11 H 3.460793 4.367180 3.868141 4.952237 3.343250 12 C 1.512279 2.246639 2.480036 3.480342 2.860165 13 H 2.135089 2.739655 2.990770 3.944404 3.259551 14 H 2.160757 2.481548 3.343250 4.247896 3.868140 6 7 8 9 10 6 H 0.000000 7 C 2.116638 0.000000 8 H 2.455798 1.087898 0.000000 9 C 3.480342 1.512279 2.246639 0.000000 10 H 3.944404 2.135088 2.739654 1.103589 0.000000 11 H 4.247896 2.160757 2.481548 1.096372 1.756490 12 C 3.931048 2.530219 3.495318 1.540044 2.173886 13 H 4.229756 2.931040 3.771113 2.173886 3.066042 14 H 4.952237 3.460793 4.367180 2.173742 2.417466 11 12 13 14 11 H 0.000000 12 C 2.173742 0.000000 13 H 2.417466 1.103589 0.000000 14 H 2.580828 1.096372 1.756489 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 0.114170 -1.425195 0.063951 2 1 0 0.116781 -2.506519 0.183338 3 6 0 1.260609 -0.726284 0.103211 4 1 0 2.211471 -1.227566 0.269929 5 6 0 1.260600 0.726299 -0.103211 6 1 0 2.211456 1.227593 -0.269929 7 6 0 0.114152 1.425196 -0.063951 8 1 0 0.116751 2.506521 -0.183337 9 6 0 -1.195918 0.732483 0.237469 10 1 0 -1.365497 0.766896 1.327408 11 1 0 -2.035856 1.272286 -0.215464 12 6 0 -1.195909 -0.732498 -0.237469 13 1 0 -1.365488 -0.766912 -1.327408 14 1 0 -2.035840 -1.272311 0.215464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0537005 5.0394422 2.6718048 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5304348495 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001746 0.000000 0.000035 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418910798 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0102 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 0.000039430 -0.000004495 0.000084585 2 1 0.000010894 0.000000847 0.000000982 3 6 -0.000002454 0.000010249 -0.000000382 4 1 -0.000002521 -0.000004019 -0.000003432 5 6 -0.000002474 -0.000010268 0.000000389 6 1 -0.000002523 0.000004015 0.000003432 7 6 0.000039490 0.000004500 -0.000084578 8 1 0.000010891 -0.000000844 -0.000001000 9 6 -0.000070620 0.000096834 0.000125324 10 1 0.000014880 -0.000014656 0.000025045 11 1 0.000010247 0.000012623 0.000017010 12 6 -0.000070290 -0.000096828 -0.000125348 13 1 0.000014794 0.000014669 -0.000025063 14 1 0.000010256 -0.000012626 -0.000016962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125348 RMS 0.000044004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068370 RMS 0.000020198 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.47D-05 DEPred=-5.47D-05 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 8.4853D-01 5.7295D-01 Trust test= 8.17D-01 RLast= 1.91D-01 DXMaxT set to 5.73D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00275 0.00702 0.01189 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03936 0.04137 0.04464 Eigenvalues --- 0.05151 0.07845 0.08255 0.09840 0.10521 Eigenvalues --- 0.10915 0.11508 0.12463 0.12531 0.18169 Eigenvalues --- 0.18209 0.20585 0.26477 0.28174 0.28816 Eigenvalues --- 0.30424 0.30647 0.31677 0.32457 0.33653 Eigenvalues --- 0.35904 0.35924 0.36022 0.36061 0.56689 Eigenvalues --- 0.57788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70815111D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88412 0.11887 -0.00299 Iteration 1 RMS(Cart)= 0.00298363 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R2 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R3 2.85779 -0.00002 -0.00011 0.00009 -0.00001 2.85779 R4 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77256 0.00000 0.00009 -0.00001 0.00007 2.77263 R6 2.05556 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53839 0.00000 0.00013 -0.00002 0.00011 2.53850 R8 2.05583 0.00000 -0.00003 0.00001 -0.00002 2.05581 R9 2.85779 -0.00002 -0.00011 0.00009 -0.00001 2.85779 R10 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R11 2.07184 -0.00001 0.00005 -0.00006 -0.00001 2.07183 R12 2.91026 -0.00006 -0.00068 0.00002 -0.00065 2.90961 R13 2.08548 0.00003 0.00016 -0.00008 0.00008 2.08556 R14 2.07184 -0.00001 0.00005 -0.00006 -0.00001 2.07183 A1 2.10820 0.00001 0.00035 -0.00008 0.00026 2.10846 A2 2.07058 -0.00001 0.00039 0.00011 0.00048 2.07106 A3 2.10233 0.00000 -0.00076 -0.00002 -0.00076 2.10157 A4 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A5 2.10716 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A6 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A7 2.06897 0.00000 -0.00001 0.00006 0.00005 2.06902 A8 2.10717 -0.00001 -0.00026 0.00000 -0.00025 2.10691 A9 2.10687 0.00001 0.00026 -0.00006 0.00020 2.10707 A10 2.10820 0.00001 0.00035 -0.00008 0.00026 2.10846 A11 2.10233 0.00000 -0.00076 -0.00002 -0.00076 2.10157 A12 2.07058 -0.00001 0.00039 0.00011 0.00048 2.07106 A13 1.89197 0.00002 0.00040 0.00008 0.00047 1.89244 A14 1.93457 -0.00001 0.00050 -0.00020 0.00029 1.93485 A15 1.95439 -0.00001 -0.00110 -0.00006 -0.00112 1.95327 A16 1.84932 -0.00001 0.00019 -0.00003 0.00017 1.84949 A17 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A18 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A19 1.95440 -0.00001 -0.00110 -0.00006 -0.00112 1.95327 A20 1.89197 0.00002 0.00040 0.00008 0.00047 1.89244 A21 1.93457 -0.00001 0.00050 -0.00020 0.00029 1.93485 A22 1.91160 0.00003 0.00001 0.00014 0.00014 1.91174 A23 1.91873 -0.00002 0.00007 0.00008 0.00014 1.91887 A24 1.84932 -0.00001 0.00020 -0.00003 0.00017 1.84949 D1 -0.01594 0.00000 -0.00011 0.00005 -0.00006 -0.01600 D2 3.10520 -0.00001 -0.00024 0.00010 -0.00015 3.10505 D3 -3.08748 0.00001 0.00031 -0.00014 0.00017 -3.08731 D4 0.03366 0.00000 0.00017 -0.00009 0.00009 0.03374 D5 2.69000 -0.00004 -0.00378 -0.00030 -0.00408 2.68592 D6 -1.48239 0.00001 -0.00419 -0.00011 -0.00430 -1.48669 D7 0.54034 0.00001 -0.00344 -0.00021 -0.00366 0.53668 D8 -0.52015 -0.00005 -0.00418 -0.00013 -0.00432 -0.52447 D9 1.59064 0.00000 -0.00460 0.00007 -0.00453 1.58611 D10 -2.66982 -0.00001 -0.00385 -0.00004 -0.00389 -2.67371 D11 -2.92339 0.00001 0.00191 0.00026 0.00217 -2.92122 D12 0.23822 0.00002 0.00203 0.00021 0.00225 0.24047 D13 0.19818 0.00000 0.00178 0.00031 0.00209 0.20027 D14 -2.92339 0.00001 0.00191 0.00026 0.00217 -2.92122 D15 3.10520 -0.00001 -0.00024 0.00010 -0.00015 3.10505 D16 0.03366 0.00000 0.00017 -0.00009 0.00009 0.03374 D17 -0.01594 0.00000 -0.00011 0.00005 -0.00006 -0.01600 D18 -3.08748 0.00001 0.00030 -0.00014 0.00017 -3.08731 D19 1.59064 0.00000 -0.00460 0.00006 -0.00453 1.58611 D20 -2.66982 -0.00001 -0.00385 -0.00004 -0.00390 -2.67371 D21 -0.52015 -0.00005 -0.00418 -0.00013 -0.00432 -0.52447 D22 -1.48239 0.00001 -0.00419 -0.00011 -0.00430 -1.48669 D23 0.54034 0.00001 -0.00344 -0.00022 -0.00366 0.53668 D24 2.69000 -0.00004 -0.00378 -0.00030 -0.00408 2.68592 D25 0.72966 0.00007 0.00604 0.00021 0.00626 0.73592 D26 -1.36974 0.00003 0.00624 0.00005 0.00630 -1.36344 D27 2.88825 0.00004 0.00596 -0.00003 0.00593 2.89418 D28 -1.36973 0.00003 0.00624 0.00006 0.00629 -1.36344 D29 2.81405 -0.00002 0.00644 -0.00010 0.00633 2.82039 D30 0.78885 0.00000 0.00616 -0.00019 0.00597 0.79482 D31 2.88824 0.00004 0.00596 -0.00003 0.00593 2.89418 D32 0.78885 0.00000 0.00616 -0.00019 0.00597 0.79482 D33 -1.23636 0.00001 0.00588 -0.00028 0.00561 -1.23075 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010054 0.001800 NO RMS Displacement 0.002985 0.001200 NO Predicted change in Energy=-9.415249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106070 1.423454 0.092709 2 1 0 -0.108553 2.502030 0.234726 3 6 0 -1.252335 0.723515 0.118531 4 1 0 -2.203247 1.220719 0.296790 5 6 0 -1.251822 -0.724417 -0.118548 6 1 0 -2.202382 -1.222294 -0.296808 7 6 0 -0.105062 -1.423543 -0.092726 8 1 0 -0.106781 -2.502120 -0.234743 9 6 0 1.203786 -0.735823 0.224974 10 1 0 1.370132 -0.788630 1.314720 11 1 0 2.045533 -1.267021 -0.234707 12 6 0 1.203265 0.736661 -0.224992 13 1 0 1.369573 0.789586 -1.314738 14 1 0 2.044635 1.268455 0.234689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343318 2.117747 0.000000 4 H 2.116814 2.456288 1.087760 0.000000 5 C 2.443507 3.441195 1.467213 2.204829 0.000000 6 H 3.397974 4.305489 2.204829 2.514095 1.087760 7 C 2.853030 3.939208 2.443507 3.397974 1.343318 8 H 3.939208 5.026124 3.441195 4.305489 2.117747 9 C 2.528972 3.493712 2.858939 3.929516 2.479547 10 H 2.926739 3.765812 3.254964 4.224063 2.988817 11 H 3.460528 4.366485 3.868197 4.952118 3.343720 12 C 1.512275 2.246938 2.479547 3.480071 2.858939 13 H 2.135467 2.741926 2.988817 3.943088 3.254963 14 H 2.160953 2.481517 3.343720 4.248605 3.868197 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.456288 1.087888 0.000000 9 C 3.480071 1.512275 2.246938 0.000000 10 H 3.943088 2.135467 2.741926 1.103633 0.000000 11 H 4.248605 2.160953 2.481517 1.096364 1.756630 12 C 3.929516 2.528972 3.493712 1.539702 2.173723 13 H 4.224062 2.926739 3.765812 2.173723 3.066727 14 H 4.952118 3.460528 4.366485 2.173535 2.419302 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419301 1.103633 0.000000 14 H 2.578559 1.096364 1.756630 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 0.113737 -1.425066 0.064275 2 1 0 0.115840 -2.506263 0.184726 3 6 0 1.260250 -0.726188 0.104060 4 1 0 2.210986 -1.227187 0.272349 5 6 0 1.260248 0.726190 -0.104060 6 1 0 2.210984 1.227192 -0.272349 7 6 0 0.113735 1.425066 -0.064275 8 1 0 0.115835 2.506264 -0.184726 9 6 0 -1.195356 0.731602 0.239640 10 1 0 -1.361683 0.762697 1.330224 11 1 0 -2.036916 1.272169 -0.209337 12 6 0 -1.195355 -0.731604 -0.239640 13 1 0 -1.361682 -0.762699 -1.330224 14 1 0 -2.036913 -1.272174 0.209337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546177 5.0408999 2.6737030 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5566240785 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method2\cyclodiene_optPM6+631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 0.000000 0.000003 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.418911864 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0102 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 0.000001340 -0.000000828 0.000005094 2 1 0.000000460 0.000000259 -0.000001904 3 6 0.000000193 0.000001619 -0.000001323 4 1 -0.000000142 0.000000181 -0.000001529 5 6 0.000000192 -0.000001617 0.000001320 6 1 -0.000000142 -0.000000182 0.000001531 7 6 0.000001354 0.000000829 -0.000005080 8 1 0.000000461 -0.000000259 0.000001900 9 6 -0.000003367 0.000007870 0.000007576 10 1 -0.000000295 0.000000818 0.000003037 11 1 0.000001788 0.000000161 0.000002616 12 6 -0.000003337 -0.000007882 -0.000007582 13 1 -0.000000292 -0.000000804 -0.000003038 14 1 0.000001788 -0.000000163 -0.000002618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007882 RMS 0.000003007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005336 RMS 0.000001393 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.07D-06 DEPred=-9.42D-07 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 9.6359D-01 7.1124D-02 Trust test= 1.13D+00 RLast= 2.37D-02 DXMaxT set to 5.73D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00253 0.00702 0.01192 0.01735 0.01786 Eigenvalues --- 0.02548 0.02628 0.03936 0.04152 0.04464 Eigenvalues --- 0.05185 0.07832 0.08255 0.09843 0.10521 Eigenvalues --- 0.10905 0.11508 0.12463 0.12531 0.18170 Eigenvalues --- 0.18209 0.20581 0.26440 0.28173 0.28800 Eigenvalues --- 0.30424 0.30638 0.31677 0.32467 0.33660 Eigenvalues --- 0.35904 0.35923 0.36022 0.36060 0.56688 Eigenvalues --- 0.57786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05553 -0.05405 0.00146 -0.00293 Iteration 1 RMS(Cart)= 0.00029382 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R2 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R3 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R4 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R5 2.77263 0.00000 0.00001 0.00000 0.00001 2.77264 R6 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R7 2.53850 0.00000 0.00001 0.00000 0.00001 2.53851 R8 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R9 2.85779 0.00000 0.00000 0.00000 0.00001 2.85779 R10 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R11 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R12 2.90961 -0.00001 -0.00006 -0.00001 -0.00006 2.90955 R13 2.08556 0.00000 0.00001 0.00000 0.00001 2.08557 R14 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 A1 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A2 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A3 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A4 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A5 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A6 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A7 2.06902 0.00000 0.00001 0.00000 0.00001 2.06903 A8 2.10691 0.00000 -0.00002 0.00000 -0.00002 2.10689 A9 2.10707 0.00000 0.00002 0.00000 0.00002 2.10709 A10 2.10846 0.00000 0.00002 0.00000 0.00002 2.10848 A11 2.10157 0.00000 -0.00007 0.00000 -0.00007 2.10150 A12 2.07106 0.00000 0.00005 0.00000 0.00005 2.07111 A13 1.89244 0.00000 0.00003 0.00000 0.00002 1.89247 A14 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A15 1.95327 0.00000 -0.00011 0.00000 -0.00011 1.95316 A16 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 A17 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A18 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A19 1.95327 0.00000 -0.00011 0.00000 -0.00011 1.95316 A20 1.89244 0.00000 0.00003 0.00000 0.00002 1.89247 A21 1.93485 0.00000 0.00004 0.00000 0.00004 1.93489 A22 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A23 1.91887 0.00000 0.00002 0.00000 0.00003 1.91890 A24 1.84949 0.00000 0.00002 0.00000 0.00003 1.84951 D1 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D2 3.10505 0.00000 -0.00001 0.00001 -0.00001 3.10504 D3 -3.08731 0.00000 0.00002 0.00000 0.00003 -3.08729 D4 0.03374 0.00000 0.00001 0.00001 0.00002 0.03376 D5 2.68592 0.00000 -0.00038 0.00000 -0.00038 2.68553 D6 -1.48669 0.00000 -0.00044 0.00000 -0.00044 -1.48713 D7 0.53668 0.00000 -0.00037 0.00000 -0.00037 0.53630 D8 -0.52447 0.00000 -0.00041 0.00000 -0.00042 -0.52489 D9 1.58611 0.00000 -0.00047 0.00000 -0.00047 1.58564 D10 -2.67371 0.00000 -0.00040 0.00000 -0.00040 -2.67411 D11 -2.92122 0.00000 0.00020 -0.00001 0.00019 -2.92104 D12 0.24047 0.00000 0.00021 -0.00001 0.00019 0.24066 D13 0.20027 0.00000 0.00019 0.00000 0.00018 0.20045 D14 -2.92122 0.00000 0.00020 -0.00001 0.00019 -2.92104 D15 3.10505 0.00000 -0.00001 0.00001 -0.00001 3.10504 D16 0.03374 0.00000 0.00001 0.00001 0.00002 0.03376 D17 -0.01600 0.00000 0.00000 0.00000 0.00000 -0.01601 D18 -3.08731 0.00000 0.00002 0.00000 0.00003 -3.08729 D19 1.58611 0.00000 -0.00047 -0.00001 -0.00047 1.58564 D20 -2.67371 0.00000 -0.00040 0.00000 -0.00040 -2.67411 D21 -0.52447 0.00000 -0.00041 0.00000 -0.00042 -0.52489 D22 -1.48669 0.00000 -0.00044 0.00000 -0.00044 -1.48713 D23 0.53668 0.00000 -0.00037 0.00000 -0.00037 0.53630 D24 2.68592 0.00000 -0.00038 0.00000 -0.00038 2.68553 D25 0.73592 0.00000 0.00059 0.00000 0.00059 0.73651 D26 -1.36344 0.00000 0.00063 0.00000 0.00063 -1.36281 D27 2.89418 0.00000 0.00059 0.00000 0.00059 2.89477 D28 -1.36344 0.00000 0.00063 0.00000 0.00063 -1.36281 D29 2.82039 0.00000 0.00067 0.00000 0.00067 2.82106 D30 0.79482 0.00000 0.00063 0.00000 0.00063 0.79545 D31 2.89418 0.00000 0.00059 0.00000 0.00059 2.89477 D32 0.79482 0.00000 0.00063 0.00000 0.00063 0.79545 D33 -1.23075 0.00000 0.00059 -0.00001 0.00058 -1.23017 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000993 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-7.456092D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0879 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0878 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4672 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0878 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3433 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0964 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.8061 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.6631 -DE/DX = 0.0 ! ! A3 A(3,1,12) 120.4113 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7264 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.5463 -DE/DX = 0.0 ! ! A7 A(3,5,6) 118.5463 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.7172 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.7264 -DE/DX = 0.0 ! ! A10 A(5,7,8) 120.8061 -DE/DX = 0.0 ! ! A11 A(5,7,9) 120.4113 -DE/DX = 0.0 ! ! A12 A(8,7,9) 118.6631 -DE/DX = 0.0 ! ! A13 A(7,9,10) 108.429 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.8589 -DE/DX = 0.0 ! ! A15 A(7,9,12) 111.9142 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9679 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5346 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.943 -DE/DX = 0.0 ! ! A19 A(1,12,9) 111.9142 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.429 -DE/DX = 0.0 ! ! A21 A(1,12,14) 110.8589 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5346 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.943 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9679 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.917 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 177.9063 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -176.8901 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 1.9332 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 153.8918 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -85.181 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 30.7492 -DE/DX = 0.0 ! ! D8 D(3,1,12,9) -30.0499 -DE/DX = 0.0 ! ! D9 D(3,1,12,13) 90.8773 -DE/DX = 0.0 ! ! D10 D(3,1,12,14) -153.1924 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -167.3738 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 13.7776 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 11.4747 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -167.3738 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) 177.9063 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) 1.9333 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) -0.917 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) -176.8901 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 90.8774 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -153.1924 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) -30.0499 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -85.181 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 30.7492 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 153.8918 -DE/DX = 0.0 ! ! D25 D(7,9,12,1) 42.165 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) -78.1194 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) 165.8241 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -78.1194 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.5963 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5398 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 165.8241 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5398 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.5167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106070 1.423454 0.092709 2 1 0 -0.108553 2.502030 0.234726 3 6 0 -1.252335 0.723515 0.118531 4 1 0 -2.203247 1.220719 0.296790 5 6 0 -1.251822 -0.724417 -0.118548 6 1 0 -2.202382 -1.222294 -0.296808 7 6 0 -0.105062 -1.423543 -0.092726 8 1 0 -0.106781 -2.502120 -0.234743 9 6 0 1.203786 -0.735823 0.224974 10 1 0 1.370132 -0.788630 1.314720 11 1 0 2.045533 -1.267021 -0.234707 12 6 0 1.203265 0.736661 -0.224992 13 1 0 1.369573 0.789586 -1.314738 14 1 0 2.044635 1.268455 0.234689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087888 0.000000 3 C 1.343318 2.117747 0.000000 4 H 2.116814 2.456288 1.087760 0.000000 5 C 2.443507 3.441195 1.467213 2.204829 0.000000 6 H 3.397974 4.305489 2.204829 2.514095 1.087760 7 C 2.853030 3.939208 2.443507 3.397974 1.343318 8 H 3.939208 5.026124 3.441195 4.305489 2.117747 9 C 2.528972 3.493712 2.858939 3.929516 2.479547 10 H 2.926739 3.765812 3.254964 4.224063 2.988817 11 H 3.460528 4.366485 3.868197 4.952118 3.343720 12 C 1.512275 2.246938 2.479547 3.480071 2.858939 13 H 2.135467 2.741926 2.988817 3.943088 3.254963 14 H 2.160953 2.481517 3.343720 4.248605 3.868197 6 7 8 9 10 6 H 0.000000 7 C 2.116814 0.000000 8 H 2.456288 1.087888 0.000000 9 C 3.480071 1.512275 2.246938 0.000000 10 H 3.943088 2.135467 2.741926 1.103633 0.000000 11 H 4.248605 2.160953 2.481517 1.096364 1.756630 12 C 3.929516 2.528972 3.493712 1.539702 2.173723 13 H 4.224062 2.926739 3.765812 2.173723 3.066727 14 H 4.952118 3.460528 4.366485 2.173535 2.419302 11 12 13 14 11 H 0.000000 12 C 2.173534 0.000000 13 H 2.419301 1.103633 0.000000 14 H 2.578559 1.096364 1.756630 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 0.113737 -1.425066 0.064275 2 1 0 0.115840 -2.506263 0.184726 3 6 0 1.260250 -0.726188 0.104060 4 1 0 2.210986 -1.227187 0.272349 5 6 0 1.260248 0.726190 -0.104060 6 1 0 2.210984 1.227192 -0.272349 7 6 0 0.113735 1.425066 -0.064275 8 1 0 0.115835 2.506264 -0.184726 9 6 0 -1.195356 0.731602 0.239640 10 1 0 -1.361683 0.762697 1.330224 11 1 0 -2.036916 1.272169 -0.209337 12 6 0 -1.195355 -0.731604 -0.239640 13 1 0 -1.361682 -0.762699 -1.330224 14 1 0 -2.036913 -1.272174 0.209337 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0546177 5.0408999 2.6737030 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18493 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73434 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48282 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38581 -0.36472 -0.32812 -0.31321 Alpha occ. eigenvalues -- -0.29945 -0.20553 Alpha virt. eigenvalues -- -0.01710 0.08744 0.09760 0.13978 0.14119 Alpha virt. eigenvalues -- 0.15343 0.16856 0.17387 0.19452 0.21218 Alpha virt. eigenvalues -- 0.23455 0.25640 0.26983 0.34214 0.40896 Alpha virt. eigenvalues -- 0.48247 0.48783 0.53094 0.55214 0.58237 Alpha virt. eigenvalues -- 0.58619 0.60162 0.60877 0.63738 0.64308 Alpha virt. eigenvalues -- 0.64837 0.66195 0.72447 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83399 0.85027 0.85171 0.86526 0.87670 Alpha virt. eigenvalues -- 0.90949 0.91249 0.94333 0.95275 0.96501 Alpha virt. eigenvalues -- 1.06343 1.06652 1.08613 1.16671 1.25067 Alpha virt. eigenvalues -- 1.34548 1.38583 1.41088 1.50859 1.51742 Alpha virt. eigenvalues -- 1.57918 1.59829 1.70392 1.72749 1.85285 Alpha virt. eigenvalues -- 1.86108 1.90195 1.93365 1.94351 2.00718 Alpha virt. eigenvalues -- 2.03643 2.05498 2.18132 2.18777 2.22653 Alpha virt. eigenvalues -- 2.23829 2.32800 2.38322 2.38958 2.52023 Alpha virt. eigenvalues -- 2.53033 2.55998 2.60918 2.67928 2.69183 Alpha virt. eigenvalues -- 2.74441 2.94602 3.17499 4.09916 4.16098 Alpha virt. eigenvalues -- 4.17204 4.37323 4.38664 4.60248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934187 0.361435 0.665140 -0.050023 -0.032209 0.005828 2 H 0.361435 0.600707 -0.035830 -0.008027 0.005070 -0.000167 3 C 0.665140 -0.035830 4.826533 0.361584 0.435944 -0.047884 4 H -0.050023 -0.008027 0.361584 0.614992 -0.047884 -0.005104 5 C -0.032209 0.005070 0.435944 -0.047884 4.826533 0.361584 6 H 0.005828 -0.000167 -0.047884 -0.005104 0.361584 0.614992 7 C -0.039829 0.000277 -0.032209 0.005828 0.665140 -0.050023 8 H 0.000277 0.000013 0.005070 -0.000167 -0.035830 -0.008027 9 C -0.028043 0.003778 -0.027376 -0.000093 -0.035412 0.006482 10 H 0.001467 0.000035 0.003804 0.000007 -0.007363 -0.000178 11 H 0.003796 -0.000140 0.000777 0.000009 0.003138 -0.000148 12 C 0.371959 -0.051534 -0.035412 0.006482 -0.027376 -0.000093 13 H -0.041258 0.002540 -0.007363 -0.000178 0.003804 0.000007 14 H -0.029607 -0.004158 0.003138 -0.000148 0.000777 0.000009 7 8 9 10 11 12 1 C -0.039829 0.000277 -0.028043 0.001467 0.003796 0.371959 2 H 0.000277 0.000013 0.003778 0.000035 -0.000140 -0.051534 3 C -0.032209 0.005070 -0.027376 0.003804 0.000777 -0.035412 4 H 0.005828 -0.000167 -0.000093 0.000007 0.000009 0.006482 5 C 0.665140 -0.035830 -0.035412 -0.007363 0.003138 -0.027376 6 H -0.050023 -0.008027 0.006482 -0.000178 -0.000148 -0.000093 7 C 4.934187 0.361435 0.371959 -0.041258 -0.029607 -0.028043 8 H 0.361435 0.600707 -0.051534 0.002540 -0.004158 0.003778 9 C 0.371959 -0.051534 5.031069 0.359889 0.364913 0.372897 10 H -0.041258 0.002540 0.359889 0.606477 -0.037751 -0.036884 11 H -0.029607 -0.004158 0.364913 -0.037751 0.599598 -0.032903 12 C -0.028043 0.003778 0.372897 -0.036884 -0.032903 5.031069 13 H 0.001467 0.000035 -0.036884 0.006696 -0.006989 0.359889 14 H 0.003796 -0.000140 -0.032903 -0.006989 -0.000074 0.364913 13 14 1 C -0.041258 -0.029607 2 H 0.002540 -0.004158 3 C -0.007363 0.003138 4 H -0.000178 -0.000148 5 C 0.003804 0.000777 6 H 0.000007 0.000009 7 C 0.001467 0.003796 8 H 0.000035 -0.000140 9 C -0.036884 -0.032903 10 H 0.006696 -0.006989 11 H -0.006989 -0.000074 12 C 0.359889 0.364913 13 H 0.606477 -0.037751 14 H -0.037751 0.599598 Mulliken charges: 1 1 C -0.123119 2 H 0.126003 3 C -0.115916 4 H 0.122724 5 C -0.115916 6 H 0.122724 7 C -0.123119 8 H 0.126003 9 C -0.298740 10 H 0.149509 11 H 0.139540 12 C -0.298740 13 H 0.149509 14 H 0.139540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002884 3 C 0.006808 5 C 0.006808 7 C 0.002884 9 C -0.009691 12 C -0.009691 Electronic spatial extent (au): = 508.2737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3778 Y= 0.0000 Z= 0.0000 Tot= 0.3778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5690 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2194 ZZ= -2.7694 XY= 0.0000 XZ= 0.0000 YZ= -0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8061 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2158 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6615 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6660 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9262 YYYY= -295.4760 ZZZZ= -60.8114 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1323 ZZZX= 0.0000 ZZZY= 1.8240 XXYY= -102.1107 XXZZ= -65.2241 YYZZ= -67.0440 XXYZ= -2.9986 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185566240785D+02 E-N=-9.769027024541D+02 KE= 2.310702765069D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C6H8|FHT14|08-Feb- 2018|0||# opt=calcfc b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||cyclodiene_optPM6+631Gd||0,1|C,-0.1060702668,1.4234538935,0.0 927089093|H,-0.1085534031,2.5020296307,0.2347256712|C,-1.2523353261,0. 7235153567,0.1185307375|H,-2.2032474356,1.2207189024,0.2967902768|C,-1 .2518224338,-0.724416912,-0.1185483873|H,-2.2023820619,-1.2222939805,- 0.2968079995|C,-0.1050618198,-1.4235432475,-0.0927264955|H,-0.10678090 34,-2.5021204856,-0.2347431607|C,1.2037863293,-0.7358234749,0.22497437 44|H,1.3701317998,-0.7886302104,1.3147203647|H,2.0455331195,-1.2670205 415,-0.2347068895|C,1.2032647152,0.7366614739,-0.2249918477|H,1.369572 6931,0.789585791,-1.3147378563|H,2.0446349937,1.2684548042,0.234689302 7||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.960e-009| RMSF=3.007e-006|Dipole=0.1486423,0.0000526,0.|Quadrupole=1.152373,0.89 34998,-2.0458728,0.0000916,-0.0001263,0.3567419|PG=C01 [X(C6H8)]||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 5 minutes 52.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 15:35:31 2018.