Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5616. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cy clohexadiene_optt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45455 -0.52585 0. C 1.84971 -0.52585 0. C 2.54724 0.6819 0. C 1.84959 1.89041 -0.0012 C 0.45476 1.89034 -0.00168 C -0.24284 0.68213 -0.00068 H -0.09521 -1.47816 0.00045 H 2.39921 -1.47836 0.00132 H 3.64692 0.68198 0.00063 H 2.16548 2.43875 0.86161 H 0.13827 2.43887 0.86078 H -1.34244 0.68231 -0.00086 H 0.13886 2.43711 -0.86548 H 2.16607 2.43738 -0.86466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3947 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3954 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3948 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3951 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9985 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9972 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0043 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0086 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9808 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0106 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9942 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.0128 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.993 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.994 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 107.1891 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 107.1891 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 107.5441 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0047 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 107.1866 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.1866 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 107.5423 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.0 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.008 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 119.992 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0323 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9532 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9729 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.052 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0149 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9892 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9798 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0056 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0568 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9619 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9777 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.041 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0341 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 122.4278 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -122.3596 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -179.9846 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -57.5909 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 57.6217 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0131 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.409 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.3828 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -122.3806 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.0153 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 115.2235 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 122.4068 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -115.1973 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.0109 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0376 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9881 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -122.4335 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 57.5922 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 122.3583 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -57.616 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 0.454545 -0.525847 0.000000 2 6 0 1.849705 -0.525847 0.000000 3 6 0 2.547243 0.681904 0.000000 4 6 0 1.849589 1.890413 -0.001199 5 6 0 0.454764 1.890335 -0.001678 6 6 0 -0.242837 0.682129 -0.000682 7 1 0 -0.095214 -1.478164 0.000450 8 1 0 2.399213 -1.478360 0.001315 9 1 0 3.646923 0.681984 0.000634 10 1 0 2.165476 2.438747 0.861613 11 1 0 0.138269 2.438872 0.860782 12 1 0 -1.342441 0.682312 -0.000862 13 1 0 0.138862 2.437107 -0.865475 14 1 0 2.166069 2.437377 -0.864664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.103100 4.603750 4.017272 2.454015 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.027207 12 H 1.099604 2.494641 4.320704 4.989364 4.016766 13 H 1.993366 4.016710 4.603411 4.017101 2.662706 14 H 3.103254 4.603616 4.017122 2.454195 1.726278 11 12 13 14 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.662544 4.016969 2.027207 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 1.269069 0.698307 -0.000001 2 6 0 1.269825 -0.696853 0.000354 3 6 0 0.062453 -1.395046 -0.000232 4 6 0 -1.146435 -0.698047 0.000025 5 6 0 -1.147113 0.696778 0.000149 6 6 0 0.060714 1.395034 -0.000261 7 1 0 2.221087 1.248582 0.000011 8 1 0 2.222637 -1.245844 -0.000219 9 1 0 0.062969 -2.494726 -0.000586 10 1 0 -1.694052 -1.014450 -0.863054 11 1 0 -1.695276 1.012757 -0.862739 12 1 0 0.059935 2.494638 -0.000361 13 1 0 -1.694603 1.012604 0.863520 14 1 0 -1.693773 -1.014603 0.863224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4409645 5.3307359 2.7816654 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 135.4720823031 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) = 0.878197154499E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0044 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=1.69D-02 Max=1.00D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.05D-03 Max=2.41D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.03D-04 Max=3.40D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=6.08D-05 Max=3.42D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.27D-05 Max=7.19D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.89D-06 Max=1.46D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 38 RMS=2.43D-07 Max=1.17D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 28 RMS=3.56D-08 Max=2.01D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=4.96D-09 Max=2.26D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.14721 -0.98020 -0.96592 -0.79767 -0.77592 Alpha occ. eigenvalues -- -0.64310 -0.61671 -0.57636 -0.54817 -0.50778 Alpha occ. eigenvalues -- -0.49784 -0.46466 -0.42789 -0.42118 -0.40896 Alpha occ. eigenvalues -- -0.30108 Alpha virt. eigenvalues -- 0.01044 0.08065 0.15902 0.16128 0.18878 Alpha virt. eigenvalues -- 0.19402 0.19792 0.20390 0.21589 0.21818 Alpha virt. eigenvalues -- 0.22487 0.23049 0.23385 0.24108 0.24631 Alpha virt. eigenvalues -- 0.25481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.278414 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.278499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859414 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863831 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850880 0.000000 14 H 0.000000 0.850917 Mulliken charges: 1 1 C -0.170479 2 C -0.170444 3 C -0.126053 4 C -0.278414 5 C -0.278499 6 C -0.126019 7 H 0.140589 8 H 0.140586 9 H 0.136186 10 H 0.149071 11 H 0.149104 12 H 0.136169 13 H 0.149120 14 H 0.149083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029890 2 C -0.029858 3 C 0.010133 4 C 0.019740 5 C 0.019725 6 C 0.010150 APT charges: 1 1 C -0.170479 2 C -0.170444 3 C -0.126053 4 C -0.278414 5 C -0.278499 6 C -0.126019 7 H 0.140589 8 H 0.140586 9 H 0.136186 10 H 0.149071 11 H 0.149104 12 H 0.136169 13 H 0.149120 14 H 0.149083 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029890 2 C -0.029858 3 C 0.010133 4 C 0.019740 5 C 0.019725 6 C 0.010150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0044 Y= -0.0003 Z= -0.0003 Tot= 1.0044 N-N= 1.354720823031D+02 E-N=-2.307085285574D+02 KE=-1.989872513843D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.059 -0.001 42.114 0.011 0.004 13.189 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 -0.075589661 0.027099105 -0.000053159 2 6 0.075550218 0.026970983 0.000124690 3 6 0.025887355 -0.130657095 0.000041559 4 6 0.086131451 0.051980200 0.000003935 5 6 -0.085967112 0.052218229 -0.000063605 6 6 -0.025974835 -0.131008948 0.000060860 7 1 0.003397061 0.005085106 0.000003601 8 1 -0.003385392 0.005102610 -0.000042932 9 1 -0.005406229 -0.000021656 -0.000002945 10 1 0.018356636 0.023325759 0.025066254 11 1 -0.018371503 0.023356363 0.025062838 12 1 0.005354213 -0.000035138 0.000015143 13 1 -0.018356601 0.023299887 -0.025125335 14 1 0.018374400 0.023284597 -0.025090904 ------------------------------------------------------------------- Cartesian Forces: Max 0.131008948 RMS 0.042222315 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.156245199 RMS 0.029457306 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 --- -0.00010 0.00498 0.00909 0.01716 0.02143 Eigenvalues --- 0.02708 0.02900 0.03426 0.03675 0.03867 Eigenvalues --- 0.03994 0.10202 0.10476 0.10786 0.10809 Eigenvalues --- 0.10924 0.10933 0.11086 0.12557 0.15552 Eigenvalues --- 0.16539 0.17508 0.25836 0.25865 0.27222 Eigenvalues --- 0.27599 0.29078 0.29160 0.30002 0.31145 Eigenvalues --- 0.47933 0.52478 0.56323 0.60842 0.66304 Eigenvalues --- 0.77298 RFO step: Lambda=-8.54100425D-02 EMin=-1.00775434D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.07967567 RMS(Int)= 0.00424080 Iteration 2 RMS(Cart)= 0.00433206 RMS(Int)= 0.00101896 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00101889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05926 0.00000 0.07432 0.07447 2.71094 R2 2.63584 -0.03433 0.00000 -0.07216 -0.07210 2.56375 R3 2.07796 -0.00610 0.00000 -0.01308 -0.01308 2.06488 R4 2.63562 -0.03423 0.00000 -0.07200 -0.07193 2.56369 R5 2.07805 -0.00611 0.00000 -0.01313 -0.01313 2.06492 R6 2.63697 0.10208 0.00000 0.11089 0.11081 2.74778 R7 2.07809 -0.00541 0.00000 -0.01224 -0.01224 2.06586 R8 2.63584 0.15625 0.00000 0.14427 0.14417 2.78001 R9 2.02201 0.03759 0.00000 0.04815 0.04815 2.07016 R10 2.02201 0.03759 0.00000 0.05345 0.05345 2.07545 R11 2.63643 0.10240 0.00000 0.11114 0.11105 2.74748 R12 2.02201 0.03761 0.00000 0.05345 0.05345 2.07546 R13 2.02201 0.03761 0.00000 0.04816 0.04816 2.07017 R14 2.07795 -0.00535 0.00000 -0.01213 -0.01213 2.06582 A1 2.09437 0.02000 0.00000 0.01124 0.00995 2.10432 A2 2.09435 -0.01042 0.00000 -0.02301 -0.02236 2.07198 A3 2.09447 -0.00959 0.00000 0.01177 0.01241 2.10688 A4 2.09455 0.02000 0.00000 0.01114 0.00986 2.10441 A5 2.09406 -0.01040 0.00000 -0.02287 -0.02223 2.07183 A6 2.09458 -0.00960 0.00000 0.01173 0.01236 2.10694 A7 2.09429 0.01116 0.00000 0.03305 0.03149 2.12578 A8 2.09462 -0.00560 0.00000 0.00542 0.00618 2.10079 A9 2.09427 -0.00556 0.00000 -0.03847 -0.03771 2.05656 A10 2.09429 -0.03111 0.00000 -0.04417 -0.04537 2.04892 A11 1.87080 0.00725 0.00000 0.02221 0.02416 1.89496 A12 1.87080 0.00726 0.00000 0.00066 -0.00010 1.87070 A13 1.87080 0.01331 0.00000 0.02060 0.02050 1.89130 A14 1.87080 0.01329 0.00000 0.01948 0.02028 1.89108 A15 1.87700 -0.00921 0.00000 -0.01849 -0.01885 1.85815 A16 2.09448 -0.03116 0.00000 -0.04427 -0.04547 2.04900 A17 1.87076 0.01331 0.00000 0.01952 0.02032 1.89108 A18 1.87076 0.01330 0.00000 0.02060 0.02050 1.89126 A19 1.87076 0.00728 0.00000 0.00071 -0.00005 1.87071 A20 1.87076 0.00727 0.00000 0.02223 0.02418 1.89494 A21 1.87697 -0.00921 0.00000 -0.01850 -0.01885 1.85811 A22 2.09440 0.01111 0.00000 0.03305 0.03149 2.12589 A23 2.09453 -0.00559 0.00000 0.00542 0.00617 2.10071 A24 2.09426 -0.00552 0.00000 -0.03847 -0.03771 2.05654 D1 0.00056 -0.00001 0.00000 -0.04166 -0.04402 -0.04346 D2 3.14078 0.00002 0.00000 -0.03865 -0.04015 3.10062 D3 -3.14112 0.00000 0.00000 -0.03882 -0.04032 3.10175 D4 -0.00091 0.00003 0.00000 -0.03581 -0.03645 -0.03736 D5 0.00026 0.00002 0.00000 -0.00453 -0.00546 -0.00520 D6 3.14140 0.00002 0.00000 0.00487 0.00556 -3.13623 D7 -3.14124 0.00001 0.00000 -0.00738 -0.00923 3.13271 D8 -0.00010 0.00001 0.00000 0.00203 0.00178 0.00168 D9 -0.00099 0.00001 0.00000 -0.00447 -0.00539 -0.00638 D10 3.14093 0.00001 0.00000 0.00485 0.00553 -3.13672 D11 -3.14120 -0.00001 0.00000 -0.00745 -0.00931 3.13268 D12 0.00072 -0.00002 0.00000 0.00186 0.00161 0.00233 D13 0.00060 -0.00002 0.00000 0.09679 0.09837 0.09896 D14 2.13677 0.00177 0.00000 0.11214 0.11352 2.25028 D15 -2.13558 -0.00179 0.00000 0.10194 0.10347 -2.03211 D16 -3.14132 -0.00001 0.00000 0.08749 0.08772 -3.05360 D17 -1.00515 0.00178 0.00000 0.10284 0.10287 -0.90228 D18 1.00569 -0.00178 0.00000 0.09264 0.09282 1.09851 D19 0.00023 -0.00001 0.00000 -0.14302 -0.14054 -0.14032 D20 2.13644 -0.00116 0.00000 -0.15731 -0.15614 1.98030 D21 -2.13598 0.00117 0.00000 -0.15911 -0.15751 -2.29349 D22 -2.13594 0.00116 0.00000 -0.15916 -0.15755 -2.29350 D23 0.00027 0.00000 0.00000 -0.17344 -0.17315 -0.17288 D24 2.01103 0.00234 0.00000 -0.17525 -0.17452 1.83651 D25 2.13640 -0.00118 0.00000 -0.15734 -0.15618 1.98022 D26 -2.01057 -0.00234 0.00000 -0.17163 -0.17178 -2.18235 D27 0.00019 0.00000 0.00000 -0.17343 -0.17314 -0.17295 D28 -0.00066 0.00002 0.00000 0.09691 0.09848 0.09782 D29 3.14138 0.00001 0.00000 0.08750 0.08772 -3.05408 D30 -2.13687 -0.00177 0.00000 0.10203 0.10356 -2.03331 D31 1.00517 -0.00177 0.00000 0.09262 0.09280 1.09797 D32 2.13556 0.00178 0.00000 0.11221 0.11358 2.24913 D33 -1.00559 0.00177 0.00000 0.10279 0.10282 -0.90277 Item Value Threshold Converged? Maximum Force 0.156245 0.000450 NO RMS Force 0.029457 0.000300 NO Maximum Displacement 0.220701 0.001800 NO RMS Displacement 0.080362 0.001200 NO Predicted change in Energy=-4.478616D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435340 -0.532263 -0.026753 2 6 0 1.868907 -0.532270 0.026838 3 6 0 2.559444 0.635486 0.026887 4 6 0 1.887001 1.923254 -0.034556 5 6 0 0.417372 1.923292 0.031627 6 6 0 -0.255073 0.635598 -0.027535 7 1 0 -0.088662 -1.490410 -0.063411 8 1 0 2.392703 -1.490488 0.065176 9 1 0 3.652037 0.631439 0.063225 10 1 0 2.268932 2.555282 0.774608 11 1 0 0.113545 2.405173 0.970622 12 1 0 -1.347662 0.631554 -0.063399 13 1 0 0.035466 2.553897 -0.778666 14 1 0 2.190818 2.403422 -0.974427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434569 0.000000 3 C 2.424528 1.356648 0.000000 4 C 2.852533 2.456358 1.454063 0.000000 5 C 2.456315 2.852501 2.499388 1.471119 0.000000 6 C 1.356676 2.424492 2.815043 2.499317 1.453904 7 H 1.092689 2.181343 3.397066 3.944260 3.452313 8 H 2.181265 1.092709 2.132846 3.452435 3.944230 9 H 3.421906 2.129576 1.093204 2.189452 3.483237 10 H 3.679290 3.201899 2.080649 1.095480 2.092775 11 H 3.118788 3.549731 3.163044 2.094702 1.098286 12 H 2.129532 3.421833 3.908151 3.483154 2.189283 13 H 3.201508 3.678963 3.271036 2.092748 1.095486 14 H 3.549371 3.118404 2.064973 1.098283 2.094703 6 7 8 9 10 6 C 0.000000 7 H 2.132813 0.000000 8 H 3.396992 2.484695 0.000000 9 H 3.908166 4.302454 2.467488 0.000000 10 H 3.270966 4.756906 4.109363 2.473908 0.000000 11 H 2.064846 4.035552 4.603321 4.060841 2.169481 12 H 1.093185 2.467349 4.302315 5.001302 4.181236 13 H 2.080500 4.108944 4.756646 4.181412 2.720483 14 H 3.162939 4.603033 4.035352 2.520280 1.757352 11 12 13 14 11 H 0.000000 12 H 2.519930 0.000000 13 H 1.757334 2.473874 0.000000 14 H 2.845748 4.060828 2.169448 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 1.271125 0.717388 0.019072 2 6 0 1.271519 -0.716682 -0.018744 3 6 0 0.103933 -1.407474 -0.011953 4 6 0 -1.184039 -0.734721 0.041251 5 6 0 -1.184395 0.734091 -0.041097 6 6 0 0.103094 1.407472 0.011499 7 1 0 2.229120 1.242004 0.050584 8 1 0 2.229891 -1.240625 -0.050694 9 1 0 0.108273 -2.500399 -0.036265 10 1 0 -1.815446 -1.125691 -0.764071 11 1 0 -1.665739 1.027446 -0.983691 12 1 0 0.106846 2.500390 0.035342 13 1 0 -1.815622 1.124729 0.764535 14 1 0 -1.664746 -1.028300 0.984097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2422183 5.1514157 2.6862945 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 133.9647182216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002547 0.000006 0.000148 Ang= 0.29 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) = 0.413403192756E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.027216548 0.005716476 -0.000431444 2 6 0.027206735 0.005672427 0.000497870 3 6 0.009820631 -0.046710454 0.002578150 4 6 0.035541018 0.021001745 -0.004591936 5 6 -0.035479679 0.021113802 0.004584492 6 6 -0.009862056 -0.046843600 -0.002586246 7 1 0.002402596 0.001171743 0.000050472 8 1 -0.002394385 0.001181942 -0.000078005 9 1 -0.001886254 0.001769217 -0.000023188 10 1 0.007701497 0.009124798 0.007411094 11 1 -0.006726353 0.007971782 0.009382536 12 1 0.001865831 0.001765860 0.000030281 13 1 -0.007702636 0.009118652 -0.007432635 14 1 0.006729603 0.007945612 -0.009391440 ------------------------------------------------------------------- Cartesian Forces: Max 0.046843600 RMS 0.015733380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060921006 RMS 0.011067195 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= -4.65D-02 DEPred=-4.48D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 5.0454D-01 2.0161D+00 Trust test= 1.04D+00 RLast= 6.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00010 0.00497 0.00909 0.01716 0.02143 Eigenvalues --- 0.02707 0.02900 0.03425 0.03676 0.03866 Eigenvalues --- 0.03987 0.10196 0.10493 0.10782 0.10803 Eigenvalues --- 0.10921 0.10931 0.11080 0.12551 0.15551 Eigenvalues --- 0.16558 0.17443 0.25830 0.25860 0.27196 Eigenvalues --- 0.27599 0.29077 0.29160 0.30135 0.31141 Eigenvalues --- 0.49196 0.52440 0.55549 0.60828 0.66180 Eigenvalues --- 0.67993 RFO step: Lambda=-8.37965702D-03 EMin=-1.00488415D-04 Quartic linear search produced a step of 0.72274. Iteration 1 RMS(Cart)= 0.11239209 RMS(Int)= 0.06899534 Iteration 2 RMS(Cart)= 0.06164893 RMS(Int)= 0.00488953 Iteration 3 RMS(Cart)= 0.00270980 RMS(Int)= 0.00421156 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00421155 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00421155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71094 0.02193 0.05382 -0.00340 0.05452 2.76547 R2 2.56375 -0.00739 -0.05211 0.01910 -0.03101 2.53274 R3 2.06488 -0.00218 -0.00945 -0.00040 -0.00985 2.05503 R4 2.56369 -0.00737 -0.05199 0.01905 -0.03093 2.53276 R5 2.06492 -0.00219 -0.00949 -0.00041 -0.00990 2.05502 R6 2.74778 0.03883 0.08008 -0.01034 0.06778 2.81556 R7 2.06586 -0.00189 -0.00884 0.00136 -0.00749 2.05837 R8 2.78001 0.06092 0.10420 -0.01211 0.08847 2.86848 R9 2.07016 0.01342 0.03480 -0.01143 0.02337 2.09353 R10 2.07545 0.01337 0.03863 -0.00502 0.03360 2.10906 R11 2.74748 0.03896 0.08026 -0.01034 0.06795 2.81543 R12 2.07546 0.01338 0.03863 -0.00504 0.03359 2.10905 R13 2.07017 0.01343 0.03481 -0.01144 0.02337 2.09353 R14 2.06582 -0.00187 -0.00877 0.00135 -0.00742 2.05840 A1 2.10432 0.00636 0.00719 -0.00673 -0.00386 2.10046 A2 2.07198 -0.00477 -0.01616 -0.01321 -0.02720 2.04478 A3 2.10688 -0.00159 0.00897 0.01993 0.03101 2.13789 A4 2.10441 0.00636 0.00713 -0.00677 -0.00395 2.10045 A5 2.07183 -0.00476 -0.01606 -0.01315 -0.02705 2.04479 A6 2.10694 -0.00160 0.00894 0.01990 0.03095 2.13789 A7 2.12578 0.00477 0.02276 -0.00157 0.01052 2.13630 A8 2.10079 -0.00057 0.00446 0.02282 0.03240 2.13319 A9 2.05656 -0.00421 -0.02726 -0.02142 -0.04353 2.01303 A10 2.04892 -0.01117 -0.03279 -0.00554 -0.05194 1.99698 A11 1.89496 0.00275 0.01746 0.01836 0.04401 1.93897 A12 1.87070 0.00256 -0.00007 -0.01083 -0.00979 1.86091 A13 1.89130 0.00499 0.01481 0.00261 0.02086 1.91216 A14 1.89108 0.00508 0.01466 0.00483 0.02355 1.91463 A15 1.85815 -0.00386 -0.01362 -0.01047 -0.02594 1.83222 A16 2.04900 -0.01119 -0.03287 -0.00558 -0.05205 1.99695 A17 1.89108 0.00508 0.01468 0.00484 0.02359 1.91466 A18 1.89126 0.00499 0.01481 0.00262 0.02088 1.91214 A19 1.87071 0.00257 -0.00003 -0.01083 -0.00975 1.86097 A20 1.89494 0.00276 0.01747 0.01836 0.04402 1.93896 A21 1.85811 -0.00386 -0.01363 -0.01045 -0.02592 1.83219 A22 2.12589 0.00474 0.02276 -0.00156 0.01052 2.13640 A23 2.10071 -0.00056 0.00446 0.02283 0.03241 2.13312 A24 2.05654 -0.00419 -0.02726 -0.02144 -0.04354 2.01301 D1 -0.04346 -0.00074 -0.03182 -0.07320 -0.10931 -0.15277 D2 3.10062 -0.00052 -0.02902 -0.06904 -0.10099 2.99963 D3 3.10175 -0.00054 -0.02914 -0.06964 -0.10171 3.00004 D4 -0.03736 -0.00031 -0.02634 -0.06548 -0.09339 -0.13075 D5 -0.00520 -0.00038 -0.00394 -0.01121 -0.01735 -0.02255 D6 -3.13623 0.00009 0.00402 0.00752 0.01289 -3.12333 D7 3.13271 -0.00059 -0.00667 -0.01491 -0.02550 3.10721 D8 0.00168 -0.00013 0.00129 0.00382 0.00475 0.00643 D9 -0.00638 -0.00037 -0.00389 -0.01067 -0.01674 -0.02312 D10 -3.13672 0.00008 0.00400 0.00766 0.01303 -3.12369 D11 3.13268 -0.00060 -0.00673 -0.01496 -0.02560 3.10708 D12 0.00233 -0.00015 0.00117 0.00337 0.00418 0.00651 D13 0.09896 0.00056 0.07109 0.16944 0.24275 0.34171 D14 2.25028 0.00132 0.08204 0.18427 0.26777 2.51805 D15 -2.03211 -0.00050 0.07478 0.17561 0.25394 -1.77817 D16 -3.05360 0.00014 0.06340 0.15182 0.21533 -2.83828 D17 -0.90228 0.00090 0.07435 0.16666 0.24034 -0.66194 D18 1.09851 -0.00093 0.06709 0.15799 0.22652 1.32503 D19 -0.14032 0.00023 -0.10158 -0.24163 -0.33602 -0.47633 D20 1.98030 -0.00013 -0.11285 -0.25605 -0.36647 1.61382 D21 -2.29349 0.00059 -0.11384 -0.26444 -0.37325 -2.66675 D22 -2.29350 0.00058 -0.11387 -0.26446 -0.37330 -2.66680 D23 -0.17288 0.00022 -0.12514 -0.27888 -0.40376 -0.57664 D24 1.83651 0.00094 -0.12613 -0.28727 -0.41054 1.42597 D25 1.98022 -0.00014 -0.11287 -0.25603 -0.36648 1.61375 D26 -2.18235 -0.00050 -0.12415 -0.27045 -0.39693 -2.57928 D27 -0.17295 0.00022 -0.12514 -0.27884 -0.40371 -0.57667 D28 0.09782 0.00058 0.07117 0.16996 0.24334 0.34116 D29 -3.05408 0.00014 0.06340 0.15194 0.21545 -2.83863 D30 -2.03331 -0.00049 0.07484 0.17615 0.25453 -1.77878 D31 1.09797 -0.00093 0.06707 0.15813 0.22664 1.32462 D32 2.24913 0.00133 0.08209 0.18478 0.26831 2.51744 D33 -0.90277 0.00090 0.07431 0.16677 0.24042 -0.66235 Item Value Threshold Converged? Maximum Force 0.060921 0.000450 NO RMS Force 0.011067 0.000300 NO Maximum Displacement 0.529239 0.001800 NO RMS Displacement 0.164731 0.001200 NO Predicted change in Energy=-8.345860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426917 -0.534994 -0.097112 2 6 0 1.877338 -0.534944 0.097515 3 6 0 2.560264 0.618295 0.099487 4 6 0 1.901708 1.936502 -0.120809 5 6 0 0.402658 1.936747 0.117870 6 6 0 -0.255924 0.618277 -0.100302 7 1 0 -0.056691 -1.500579 -0.225066 8 1 0 2.360826 -1.500395 0.226886 9 1 0 3.641676 0.652685 0.225235 10 1 0 2.375365 2.726635 0.494547 11 1 0 0.189815 2.229185 1.173698 12 1 0 -1.337391 0.652505 -0.225767 13 1 0 -0.070928 2.725895 -0.498810 14 1 0 2.114534 2.227153 -1.177137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463421 0.000000 3 C 2.433084 1.340281 0.000000 4 C 2.878171 2.481191 1.489932 0.000000 5 C 2.481191 2.878255 2.528620 1.517933 0.000000 6 C 1.340267 2.433076 2.823266 2.528540 1.489863 7 H 1.087475 2.185630 3.382811 3.957237 3.484797 8 H 2.185629 1.087471 2.131866 3.484816 3.957303 9 H 3.442261 2.130648 1.089241 2.189845 3.485911 10 H 3.845092 3.323186 2.152988 1.107846 2.158097 11 H 3.051535 3.412670 3.060706 2.166100 1.116063 12 H 2.130607 3.442242 3.911352 3.485890 2.189779 13 H 3.323042 3.845051 3.423902 2.158082 1.107850 14 H 3.412325 3.051259 2.101634 1.116065 2.166079 6 7 8 9 10 6 C 0.000000 7 H 2.131856 0.000000 8 H 3.382780 2.459400 0.000000 9 H 3.911322 4.303165 2.505261 0.000000 10 H 3.423843 4.929713 4.235521 2.444860 0.000000 11 H 2.101615 3.991045 4.418089 3.911557 2.342078 12 H 1.089258 2.505187 4.303101 4.999450 4.313400 13 H 2.152925 4.235353 4.929664 4.313452 2.640285 14 H 3.060576 4.417764 3.990809 2.603413 1.764098 11 12 13 14 11 H 0.000000 12 H 2.603226 0.000000 13 H 1.764084 2.444878 0.000000 14 H 3.038252 3.911573 2.342032 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 1.272130 0.729110 0.068948 2 6 0 1.272917 -0.727813 -0.068805 3 6 0 0.120009 -1.410882 -0.044860 4 6 0 -1.198671 -0.744886 0.148603 5 6 0 -1.199470 0.743682 -0.148521 6 6 0 0.118527 1.410965 0.044636 7 1 0 2.237390 1.217844 0.178556 8 1 0 2.238693 -1.215498 -0.178502 9 1 0 0.086230 -2.496401 -0.128242 10 1 0 -1.988139 -1.242649 -0.448301 11 1 0 -1.491263 0.914920 -1.212067 12 1 0 0.083689 2.496494 0.127685 13 1 0 -1.989283 1.240621 0.448622 14 1 0 -1.489967 -0.916385 1.212246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1408364 5.0355275 2.6548913 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 133.1662282716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006284 0.000007 -0.000119 Ang= 0.72 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) = 0.317749013025E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.000507710 -0.003087103 0.001173951 2 6 -0.000496852 -0.003068484 -0.001149098 3 6 0.006888638 -0.004284762 0.002822215 4 6 0.009940503 0.006843675 -0.006918414 5 6 -0.009914070 0.006883152 0.006918815 6 6 -0.006929160 -0.004311272 -0.002842766 7 1 0.000182640 0.000150348 -0.000335506 8 1 -0.000181179 0.000149293 0.000329390 9 1 -0.000293397 -0.000467296 0.000462432 10 1 0.001096274 -0.000287848 0.001070324 11 1 0.000418227 0.001118183 0.000455118 12 1 0.000294118 -0.000467773 -0.000461970 13 1 -0.001097118 -0.000287223 -0.001070193 14 1 -0.000416334 0.001117111 -0.000454298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009940503 RMS 0.003674719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014627279 RMS 0.002485984 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 DE= -9.57D-03 DEPred=-8.35D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 8.4853D-01 4.3534D+00 Trust test= 1.15D+00 RLast= 1.45D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00011 0.00497 0.00908 0.01712 0.02140 Eigenvalues --- 0.02695 0.02898 0.03421 0.03694 0.03861 Eigenvalues --- 0.03921 0.10109 0.10597 0.10764 0.10783 Eigenvalues --- 0.10905 0.10927 0.11105 0.12527 0.15533 Eigenvalues --- 0.16362 0.16886 0.25785 0.25797 0.26968 Eigenvalues --- 0.27597 0.29073 0.29160 0.30432 0.31105 Eigenvalues --- 0.44500 0.50711 0.52105 0.60698 0.61373 Eigenvalues --- 0.66030 RFO step: Lambda=-7.61619777D-04 EMin=-1.09354228D-04 Quartic linear search produced a step of 0.17864. Iteration 1 RMS(Cart)= 0.07959531 RMS(Int)= 0.00880357 Iteration 2 RMS(Cart)= 0.00718454 RMS(Int)= 0.00124002 Iteration 3 RMS(Cart)= 0.00005863 RMS(Int)= 0.00123859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76547 0.00227 0.00974 -0.00867 0.00220 2.76766 R2 2.53274 0.00406 -0.00554 0.00686 0.00191 2.53465 R3 2.05503 -0.00018 -0.00176 0.00005 -0.00171 2.05332 R4 2.53276 0.00404 -0.00553 0.00680 0.00186 2.53463 R5 2.05502 -0.00017 -0.00177 0.00007 -0.00170 2.05332 R6 2.81556 0.00877 0.01211 0.01356 0.02518 2.84074 R7 2.05837 -0.00025 -0.00134 -0.00340 -0.00474 2.05363 R8 2.86848 0.01463 0.01580 0.02607 0.04075 2.90923 R9 2.09353 0.00086 0.00417 0.00377 0.00794 2.10147 R10 2.10906 0.00064 0.00600 -0.01193 -0.00593 2.10313 R11 2.81543 0.00882 0.01214 0.01362 0.02526 2.84070 R12 2.10905 0.00064 0.00600 -0.01192 -0.00592 2.10313 R13 2.09353 0.00086 0.00417 0.00377 0.00794 2.10148 R14 2.05840 -0.00025 -0.00133 -0.00343 -0.00476 2.05364 A1 2.10046 0.00189 -0.00069 0.01103 0.00898 2.10944 A2 2.04478 -0.00101 -0.00486 -0.00242 -0.00667 2.03811 A3 2.13789 -0.00088 0.00554 -0.00843 -0.00227 2.13561 A4 2.10045 0.00190 -0.00071 0.01105 0.00898 2.10944 A5 2.04479 -0.00101 -0.00483 -0.00244 -0.00666 2.03812 A6 2.13789 -0.00089 0.00553 -0.00843 -0.00228 2.13561 A7 2.13630 -0.00051 0.00188 0.00865 0.00747 2.14376 A8 2.13319 -0.00027 0.00579 -0.01038 -0.00323 2.12996 A9 2.01303 0.00077 -0.00778 0.00276 -0.00366 2.00938 A10 1.99698 -0.00160 -0.00928 0.02385 0.00935 2.00633 A11 1.93897 -0.00026 0.00786 -0.04814 -0.03839 1.90058 A12 1.86091 0.00116 -0.00175 0.03167 0.03128 1.89219 A13 1.91216 0.00084 0.00373 -0.01247 -0.00735 1.90481 A14 1.91463 0.00017 0.00421 -0.01007 -0.00510 1.90953 A15 1.83222 -0.00018 -0.00463 0.01616 0.01119 1.84341 A16 1.99695 -0.00160 -0.00930 0.02390 0.00939 2.00634 A17 1.91466 0.00017 0.00421 -0.01009 -0.00512 1.90955 A18 1.91214 0.00084 0.00373 -0.01249 -0.00736 1.90478 A19 1.86097 0.00116 -0.00174 0.03161 0.03123 1.89219 A20 1.93896 -0.00026 0.00786 -0.04812 -0.03837 1.90058 A21 1.83219 -0.00018 -0.00463 0.01617 0.01120 1.84340 A22 2.13640 -0.00053 0.00188 0.00854 0.00735 2.14376 A23 2.13312 -0.00026 0.00579 -0.01031 -0.00316 2.12995 A24 2.01301 0.00078 -0.00778 0.00280 -0.00362 2.00939 D1 -0.15277 -0.00046 -0.01953 0.06510 0.04557 -0.10720 D2 2.99963 -0.00049 -0.01804 0.04696 0.02887 3.02850 D3 3.00004 -0.00049 -0.01817 0.04666 0.02846 3.02850 D4 -0.13075 -0.00053 -0.01668 0.02852 0.01176 -0.11899 D5 -0.02255 -0.00035 -0.00310 0.00985 0.00660 -0.01595 D6 -3.12333 -0.00006 0.00230 -0.02199 -0.01971 3.14014 D7 3.10721 -0.00031 -0.00456 0.02934 0.02467 3.13188 D8 0.00643 -0.00002 0.00085 -0.00249 -0.00164 0.00479 D9 -0.02312 -0.00034 -0.00299 0.01036 0.00723 -0.01589 D10 -3.12369 -0.00005 0.00233 -0.02164 -0.01933 3.14016 D11 3.10708 -0.00031 -0.00457 0.02954 0.02485 3.13193 D12 0.00651 -0.00002 0.00075 -0.00245 -0.00170 0.00480 D13 0.34171 0.00067 0.04337 -0.14792 -0.10461 0.23710 D14 2.51805 0.00033 0.04783 -0.18550 -0.13797 2.38008 D15 -1.77817 0.00063 0.04536 -0.17279 -0.12741 -1.90558 D16 -2.83828 0.00038 0.03847 -0.11827 -0.07976 -2.91803 D17 -0.66194 0.00004 0.04294 -0.15586 -0.11312 -0.77506 D18 1.32503 0.00034 0.04047 -0.14315 -0.10256 1.22247 D19 -0.47633 -0.00057 -0.06003 0.20617 0.14669 -0.32965 D20 1.61382 -0.00003 -0.06547 0.25559 0.18991 1.80373 D21 -2.66675 0.00032 -0.06668 0.26240 0.19640 -2.47035 D22 -2.66680 0.00032 -0.06669 0.26246 0.19645 -2.47035 D23 -0.57664 0.00086 -0.07213 0.31188 0.23967 -0.33697 D24 1.42597 0.00121 -0.07334 0.31869 0.24617 1.67214 D25 1.61375 -0.00003 -0.06547 0.25564 0.18996 1.80371 D26 -2.57928 0.00051 -0.07091 0.30506 0.23319 -2.34609 D27 -0.57667 0.00086 -0.07212 0.31187 0.23968 -0.33699 D28 0.34116 0.00067 0.04347 -0.14741 -0.10400 0.23716 D29 -2.83863 0.00038 0.03849 -0.11791 -0.07938 -2.91801 D30 -1.77878 0.00064 0.04547 -0.17226 -0.12678 -1.90555 D31 1.32462 0.00034 0.04049 -0.14276 -0.10215 1.22246 D32 2.51744 0.00033 0.04793 -0.18495 -0.13733 2.38011 D33 -0.66235 0.00004 0.04295 -0.15545 -0.11271 -0.77506 Item Value Threshold Converged? Maximum Force 0.014627 0.000450 NO RMS Force 0.002486 0.000300 NO Maximum Displacement 0.275830 0.001800 NO RMS Displacement 0.082830 0.001200 NO Predicted change in Energy=-8.098984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422451 -0.545759 -0.061763 2 6 0 1.881759 -0.545725 0.062447 3 6 0 2.572587 0.603943 0.058488 4 6 0 1.916728 1.948303 -0.090903 5 6 0 0.387656 1.948478 0.087952 6 6 0 -0.268295 0.603974 -0.059510 7 1 0 -0.060424 -1.514166 -0.160033 8 1 0 2.364568 -1.514019 0.162150 9 1 0 3.655169 0.626309 0.150736 10 1 0 2.369418 2.653114 0.640509 11 1 0 0.132768 2.355803 1.091809 12 1 0 -1.350878 0.626276 -0.151811 13 1 0 -0.064962 2.652278 -0.644484 14 1 0 2.171625 2.354156 -1.095352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464584 0.000000 3 C 2.441180 1.341266 0.000000 4 C 2.907586 2.498982 1.503254 0.000000 5 C 2.498969 2.907583 2.565651 1.539496 0.000000 6 C 1.341277 2.441191 2.843332 2.565644 1.503232 7 H 1.086572 2.181617 3.386280 3.987807 3.500311 8 H 2.181624 1.086572 2.130676 3.500324 3.987803 9 H 3.445195 2.127544 1.086735 2.197324 3.525438 10 H 3.810073 3.287025 2.139890 1.112048 2.174675 11 H 3.135875 3.540822 3.176395 2.178848 1.112928 12 H 2.127551 3.445205 3.929161 3.525438 2.197318 13 H 3.287032 3.810078 3.412699 2.174656 1.112053 14 H 3.540823 3.135894 2.134330 1.112927 2.178837 6 7 8 9 10 6 C 0.000000 7 H 2.130689 0.000000 8 H 3.386296 2.446301 0.000000 9 H 3.929157 4.299285 2.499357 0.000000 10 H 3.412702 4.889911 4.194502 2.449688 0.000000 11 H 2.134313 4.071989 4.562973 4.035354 2.301015 12 H 1.086739 2.499367 4.299300 5.015182 4.310040 13 H 2.139880 4.194517 4.889919 4.310023 2.752710 14 H 3.176369 4.562980 4.072017 2.595977 1.772488 11 12 13 14 11 H 0.000000 12 H 2.595970 0.000000 13 H 1.772486 2.449692 0.000000 14 H 2.990086 4.035327 2.300974 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 1.280205 0.730953 0.045919 2 6 0 1.280326 -0.730749 -0.045926 3 6 0 0.130687 -1.421390 -0.027500 4 6 0 -1.213811 -0.762463 0.106341 5 6 0 -1.213923 0.762270 -0.106353 6 6 0 0.130443 1.421410 0.027521 7 1 0 2.248518 1.215946 0.134172 8 1 0 2.248715 -1.215590 -0.134198 9 1 0 0.108437 -2.505751 -0.095753 10 1 0 -1.918066 -1.231292 -0.615376 11 1 0 -1.620526 0.994828 -1.115907 12 1 0 0.108025 2.505771 0.095795 13 1 0 -1.918279 1.230964 0.615361 14 1 0 -1.620388 -0.995065 1.115894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0735132 4.9725210 2.6062639 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 132.6720556001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003521 0.000008 0.000218 Ang= -0.40 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) = 0.314062370192E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516964 0.000442361 -0.000323213 2 6 -0.001523481 0.000434901 0.000322380 3 6 -0.001510221 0.001650468 -0.000131030 4 6 0.002432799 -0.000481209 0.000602495 5 6 -0.002428557 -0.000467354 -0.000603337 6 6 0.001511430 0.001627657 0.000129955 7 1 -0.000404385 -0.000347182 0.000098729 8 1 0.000403414 -0.000348198 -0.000099011 9 1 0.000581873 0.000178006 -0.000202266 10 1 -0.000646491 -0.000408774 -0.001093618 11 1 -0.000067754 -0.001026072 -0.000694527 12 1 -0.000579801 0.000178236 0.000201931 13 1 0.000645144 -0.000407621 0.001095163 14 1 0.000069066 -0.001025216 0.000696349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432799 RMS 0.000928800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169454 RMS 0.000519735 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.69D-04 DEPred=-8.10D-04 R= 4.55D-01 Trust test= 4.55D-01 RLast= 7.53D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00023 0.00497 0.00910 0.01751 0.02141 Eigenvalues --- 0.02728 0.02898 0.03424 0.03620 0.03863 Eigenvalues --- 0.03910 0.10138 0.10574 0.10723 0.10771 Eigenvalues --- 0.10914 0.10929 0.11135 0.12534 0.15544 Eigenvalues --- 0.16617 0.17229 0.25812 0.25950 0.26468 Eigenvalues --- 0.27598 0.28915 0.29082 0.29160 0.31127 Eigenvalues --- 0.38930 0.49666 0.52294 0.59545 0.60770 Eigenvalues --- 0.67116 RFO step: Lambda=-7.46347164D-04 EMin=-2.31279586D-04 Quartic linear search produced a step of -0.32117. Iteration 1 RMS(Cart)= 0.11121016 RMS(Int)= 0.04475536 Iteration 2 RMS(Cart)= 0.04050160 RMS(Int)= 0.00281040 Iteration 3 RMS(Cart)= 0.00118285 RMS(Int)= 0.00257231 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00257231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76766 -0.00103 -0.00071 0.00504 0.00664 2.77430 R2 2.53465 -0.00005 -0.00061 0.00802 0.00869 2.54333 R3 2.05332 0.00048 0.00055 0.00070 0.00124 2.05457 R4 2.53463 -0.00003 -0.00060 0.00802 0.00870 2.54332 R5 2.05332 0.00048 0.00055 0.00070 0.00125 2.05457 R6 2.84074 -0.00217 -0.00809 0.01513 0.00611 2.84685 R7 2.05363 0.00057 0.00152 -0.00200 -0.00048 2.05315 R8 2.90923 0.00084 -0.01309 0.03123 0.01557 2.92479 R9 2.10147 -0.00124 -0.00255 -0.00571 -0.00827 2.09320 R10 2.10313 -0.00099 0.00190 -0.00215 -0.00024 2.10288 R11 2.84070 -0.00216 -0.00811 0.01523 0.00618 2.84687 R12 2.10313 -0.00099 0.00190 -0.00214 -0.00024 2.10289 R13 2.10148 -0.00124 -0.00255 -0.00573 -0.00828 2.09320 R14 2.05364 0.00056 0.00153 -0.00203 -0.00050 2.05314 A1 2.10944 -0.00004 -0.00289 0.00078 -0.00477 2.10467 A2 2.03811 0.00022 0.00214 0.00137 0.00486 2.04297 A3 2.13561 -0.00019 0.00073 -0.00215 -0.00007 2.13554 A4 2.10944 -0.00003 -0.00289 0.00080 -0.00475 2.10469 A5 2.03812 0.00022 0.00214 0.00134 0.00482 2.04294 A6 2.13561 -0.00019 0.00073 -0.00213 -0.00006 2.13555 A7 2.14376 0.00007 -0.00240 -0.01323 -0.02153 2.12223 A8 2.12996 0.00015 0.00104 0.00533 0.00927 2.13924 A9 2.00938 -0.00022 0.00117 0.00769 0.01171 2.02109 A10 2.00633 -0.00003 -0.00300 -0.02372 -0.03708 1.96925 A11 1.90058 0.00017 0.01233 0.01363 0.02939 1.92997 A12 1.89219 -0.00035 -0.01005 -0.00046 -0.00757 1.88463 A13 1.90481 -0.00005 0.00236 0.00040 0.00676 1.91157 A14 1.90953 0.00025 0.00164 0.00361 0.00708 1.91661 A15 1.84341 0.00000 -0.00359 0.00931 0.00429 1.84770 A16 2.00634 -0.00003 -0.00302 -0.02374 -0.03712 1.96923 A17 1.90955 0.00025 0.00164 0.00359 0.00706 1.91661 A18 1.90478 -0.00004 0.00236 0.00044 0.00681 1.91159 A19 1.89219 -0.00035 -0.01003 -0.00051 -0.00760 1.88460 A20 1.90058 0.00017 0.01232 0.01366 0.02942 1.93000 A21 1.84340 0.00000 -0.00360 0.00933 0.00431 1.84771 A22 2.14376 0.00007 -0.00236 -0.01327 -0.02154 2.12221 A23 2.12995 0.00015 0.00102 0.00538 0.00930 2.13925 A24 2.00939 -0.00022 0.00116 0.00769 0.01170 2.02109 D1 -0.10720 -0.00008 -0.01464 -0.08305 -0.09729 -0.20449 D2 3.02850 0.00002 -0.00927 -0.08271 -0.09202 2.93648 D3 3.02850 0.00002 -0.00914 -0.08305 -0.09222 2.93627 D4 -0.11899 0.00013 -0.00378 -0.08272 -0.08695 -0.20594 D5 -0.01595 0.00002 -0.00212 -0.01165 -0.01421 -0.03016 D6 3.14014 0.00008 0.00633 0.00573 0.01114 -3.13190 D7 3.13188 -0.00009 -0.00792 -0.01165 -0.01957 3.11231 D8 0.00479 -0.00003 0.00053 0.00572 0.00578 0.01057 D9 -0.01589 0.00002 -0.00232 -0.01121 -0.01398 -0.02987 D10 3.14016 0.00008 0.00621 0.00599 0.01128 -3.13174 D11 3.13193 -0.00009 -0.00798 -0.01158 -0.01955 3.11238 D12 0.00480 -0.00003 0.00055 0.00563 0.00571 0.01051 D13 0.23710 -0.00008 0.03360 0.17855 0.21070 0.44781 D14 2.38008 -0.00003 0.04431 0.17285 0.21538 2.59546 D15 -1.90558 -0.00012 0.04092 0.19069 0.23188 -1.67370 D16 -2.91803 -0.00013 0.02562 0.16244 0.18707 -2.73096 D17 -0.77506 -0.00008 0.03633 0.15674 0.19175 -0.58331 D18 1.22247 -0.00017 0.03294 0.17458 0.20825 1.43072 D19 -0.32965 0.00002 -0.04711 -0.24923 -0.29537 -0.62501 D20 1.80373 -0.00026 -0.06099 -0.26398 -0.32550 1.47823 D21 -2.47035 -0.00014 -0.06308 -0.25062 -0.31257 -2.78292 D22 -2.47035 -0.00014 -0.06309 -0.25057 -0.31253 -2.78288 D23 -0.33697 -0.00043 -0.07698 -0.26531 -0.34267 -0.67963 D24 1.67214 -0.00031 -0.07906 -0.25196 -0.32973 1.34241 D25 1.80371 -0.00026 -0.06101 -0.26388 -0.32543 1.47829 D26 -2.34609 -0.00055 -0.07489 -0.27863 -0.35556 -2.70166 D27 -0.33699 -0.00043 -0.07698 -0.26528 -0.34263 -0.67962 D28 0.23716 -0.00008 0.03340 0.17896 0.21092 0.44808 D29 -2.91801 -0.00013 0.02549 0.16269 0.18719 -2.73082 D30 -1.90555 -0.00012 0.04072 0.19118 0.23217 -1.67338 D31 1.22246 -0.00017 0.03281 0.17490 0.20844 1.43091 D32 2.38011 -0.00003 0.04411 0.17333 0.21566 2.59577 D33 -0.77506 -0.00008 0.03620 0.15705 0.19193 -0.58313 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.481133 0.001800 NO RMS Displacement 0.144369 0.001200 NO Predicted change in Energy=-7.436026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428725 -0.531375 -0.124373 2 6 0 1.875462 -0.531225 0.125154 3 6 0 2.570539 0.621264 0.124076 4 6 0 1.907937 1.942312 -0.167972 5 6 0 0.396447 1.942607 0.165016 6 6 0 -0.266242 0.621185 -0.125208 7 1 0 -0.041682 -1.494636 -0.305799 8 1 0 2.345804 -1.494257 0.307979 9 1 0 3.642712 0.657797 0.295974 10 1 0 2.409194 2.760178 0.385905 11 1 0 0.247908 2.171771 1.243787 12 1 0 -1.338383 0.657565 -0.297305 13 1 0 -0.104753 2.759760 -0.389957 14 1 0 2.056503 2.170021 -1.247044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468097 0.000000 3 C 2.444927 1.345869 0.000000 4 C 2.882550 2.491057 1.506487 0.000000 5 C 2.491058 2.882519 2.544464 1.547734 0.000000 6 C 1.345873 2.444918 2.847713 2.544457 1.506500 7 H 1.087231 2.188452 3.389030 3.953811 3.496893 8 H 2.188438 1.087234 2.135359 3.496894 3.953791 9 H 3.452613 2.136850 1.086481 2.207865 3.493726 10 H 3.875172 3.344577 2.160912 1.107675 2.183658 11 H 3.035054 3.347605 3.008727 2.191212 1.112801 12 H 2.136857 3.452607 3.931736 3.493694 2.207874 13 H 3.344653 3.875200 3.463319 2.183670 1.107671 14 H 3.347773 3.035199 2.131396 1.112798 2.191213 6 7 8 9 10 6 C 0.000000 7 H 2.135354 0.000000 8 H 3.389031 2.465119 0.000000 9 H 3.931750 4.309276 2.512659 0.000000 10 H 3.463305 4.958698 4.255621 2.439192 0.000000 11 H 2.131388 3.990942 4.326276 3.836035 2.398613 12 H 1.086475 2.512663 4.309285 5.016303 4.351102 13 H 2.160943 4.255696 4.958730 4.351119 2.630948 14 H 3.008746 4.326434 3.991081 2.680259 1.771778 11 12 13 14 11 H 0.000000 12 H 2.680317 0.000000 13 H 1.771784 2.439191 0.000000 14 H 3.078191 3.835984 2.398628 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 1.271789 0.728493 0.088745 2 6 0 1.271575 -0.728827 -0.088815 3 6 0 0.118966 -1.422841 -0.054174 4 6 0 -1.202185 -0.746407 0.203703 5 6 0 -1.201971 0.746733 -0.203745 6 6 0 0.119349 1.422805 0.054289 7 1 0 2.234997 1.207179 0.247370 8 1 0 2.234662 -1.207778 -0.247396 9 1 0 0.082375 -2.502208 -0.172781 10 1 0 -2.019726 -1.274373 -0.325279 11 1 0 -1.430308 0.841686 -1.288720 12 1 0 0.083026 2.502159 0.173042 13 1 0 -2.019450 1.274918 0.325108 14 1 0 -1.430720 -0.841310 1.288638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0554809 4.9940389 2.6437023 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 132.7696467891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007060 0.000003 0.000109 Ang= 0.81 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) = 0.311927596449E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 -0.000001480 0.004098155 0.000589514 2 6 0.000001120 0.004085388 -0.000607493 3 6 -0.004093149 -0.001182486 -0.001108623 4 6 -0.002550729 -0.002130373 0.001902573 5 6 0.002548874 -0.002143179 -0.001902425 6 6 0.004095633 -0.001177913 0.001125234 7 1 0.000281864 0.000297747 -0.000002957 8 1 -0.000281003 0.000299679 0.000005732 9 1 -0.000413478 -0.000059475 0.000096092 10 1 -0.000573645 -0.000754405 -0.000095546 11 1 0.000663017 -0.000258845 -0.000843822 12 1 0.000411949 -0.000059855 -0.000097140 13 1 0.000573979 -0.000755671 0.000096031 14 1 -0.000662954 -0.000258767 0.000842829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098155 RMS 0.001598663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005744423 RMS 0.001350853 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 3 4 5 DE= -2.13D-04 DEPred=-7.44D-04 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.56911 0.00066 0.00497 0.00913 0.01759 Eigenvalues --- 0.02140 0.02754 0.02898 0.03419 0.03760 Eigenvalues --- 0.03857 0.04190 0.10242 0.10635 0.10746 Eigenvalues --- 0.10897 0.10926 0.10936 0.11178 0.12506 Eigenvalues --- 0.15512 0.16073 0.16577 0.25759 0.26005 Eigenvalues --- 0.27140 0.27596 0.29078 0.29159 0.31088 Eigenvalues --- 0.32547 0.48874 0.51877 0.56610 0.60617 Eigenvalues --- 0.67092 RFO step: Lambda=-2.56912686D+00 EMin=-2.56910594D+00 I= 1 Eig= -2.57D+00 Dot1= -4.40D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.40D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.04D-04. Quartic linear search produced a step of -0.26956. Iteration 1 RMS(Cart)= 0.08031429 RMS(Int)= 0.03137762 Iteration 2 RMS(Cart)= 0.03569760 RMS(Int)= 0.00652121 Iteration 3 RMS(Cart)= 0.00905891 RMS(Int)= 0.00116829 Iteration 4 RMS(Cart)= 0.00001187 RMS(Int)= 0.00116826 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77430 -0.00311 -0.00179 -0.04386 -0.04779 2.72652 R2 2.54333 -0.00519 -0.00234 -0.15743 -0.16074 2.38259 R3 2.05457 -0.00039 -0.00034 -0.01938 -0.01971 2.03486 R4 2.54332 -0.00519 -0.00234 -0.15749 -0.16081 2.38252 R5 2.05457 -0.00039 -0.00034 -0.01943 -0.01977 2.03480 R6 2.84685 -0.00372 -0.00165 -0.19223 -0.19279 2.65406 R7 2.05315 -0.00039 0.00013 -0.01871 -0.01858 2.03457 R8 2.92479 -0.00574 -0.00420 -0.46344 -0.46576 2.45903 R9 2.09320 -0.00086 0.00223 0.01953 0.02176 2.11496 R10 2.10288 -0.00096 0.00007 0.01799 0.01806 2.12094 R11 2.84687 -0.00373 -0.00166 -0.19394 -0.19451 2.65236 R12 2.10289 -0.00096 0.00006 0.01794 0.01800 2.12089 R13 2.09320 -0.00087 0.00223 0.01949 0.02172 2.11492 R14 2.05314 -0.00039 0.00013 -0.01855 -0.01842 2.03472 A1 2.10467 -0.00004 0.00129 -0.04626 -0.04725 2.05742 A2 2.04297 -0.00010 -0.00131 0.01362 0.01344 2.05641 A3 2.13554 0.00014 0.00002 0.03264 0.03380 2.16934 A4 2.10469 -0.00004 0.00128 -0.04649 -0.04750 2.05719 A5 2.04294 -0.00009 -0.00130 0.01381 0.01365 2.05659 A6 2.13555 0.00014 0.00002 0.03267 0.03383 2.16938 A7 2.12223 0.00002 0.00580 0.00821 0.01469 2.13692 A8 2.13924 -0.00008 -0.00250 0.00148 -0.00140 2.13783 A9 2.02109 0.00006 -0.00316 -0.00926 -0.01282 2.00827 A10 1.96925 0.00008 0.01000 0.04400 0.05856 2.02781 A11 1.92997 0.00009 -0.00792 0.00005 -0.00917 1.92080 A12 1.88463 0.00012 0.00204 -0.01656 -0.01566 1.86896 A13 1.91157 -0.00014 -0.00182 -0.02006 -0.02351 1.88806 A14 1.91661 -0.00041 -0.00191 -0.01598 -0.01899 1.89763 A15 1.84770 0.00027 -0.00116 0.00605 0.00511 1.85281 A16 1.96923 0.00008 0.01001 0.04405 0.05864 2.02786 A17 1.91661 -0.00041 -0.00190 -0.01593 -0.01894 1.89767 A18 1.91159 -0.00014 -0.00183 -0.02012 -0.02358 1.88801 A19 1.88460 0.00012 0.00205 -0.01661 -0.01572 1.86888 A20 1.93000 0.00009 -0.00793 0.00005 -0.00918 1.92082 A21 1.84771 0.00027 -0.00116 0.00605 0.00511 1.85281 A22 2.12221 0.00002 0.00581 0.00862 0.01511 2.13733 A23 2.13925 -0.00008 -0.00251 0.00125 -0.00164 2.13761 A24 2.02109 0.00006 -0.00315 -0.00944 -0.01300 2.00809 D1 -0.20449 0.00010 0.02623 0.01605 0.04096 -0.16353 D2 2.93648 0.00002 0.02480 0.01137 0.03518 2.97166 D3 2.93627 0.00003 0.02486 0.01162 0.03547 2.97174 D4 -0.20594 -0.00004 0.02344 0.00693 0.02968 -0.17626 D5 -0.03016 0.00005 0.00383 0.01093 0.01393 -0.01623 D6 -3.13190 -0.00006 -0.00300 -0.00238 -0.00564 -3.13753 D7 3.11231 0.00012 0.00528 0.01563 0.01982 3.13213 D8 0.01057 0.00001 -0.00156 0.00231 0.00026 0.01083 D9 -0.02987 0.00004 0.00377 0.01073 0.01367 -0.01620 D10 -3.13174 -0.00006 -0.00304 -0.00246 -0.00575 -3.13749 D11 3.11238 0.00012 0.00527 0.01568 0.01988 3.13225 D12 0.01051 0.00001 -0.00154 0.00248 0.00045 0.01096 D13 0.44781 -0.00013 -0.05680 -0.00912 -0.06566 0.38215 D14 2.59546 -0.00018 -0.05806 -0.00348 -0.06066 2.53480 D15 -1.67370 0.00025 -0.06251 -0.00564 -0.06813 -1.74182 D16 -2.73096 -0.00003 -0.05043 0.00343 -0.04738 -2.77834 D17 -0.58331 -0.00009 -0.05169 0.00908 -0.04238 -0.62569 D18 1.43072 0.00035 -0.05613 0.00691 -0.04985 1.38087 D19 -0.62501 0.00022 0.07962 0.00474 0.08425 -0.54077 D20 1.47823 0.00014 0.08774 0.00177 0.08969 1.56792 D21 -2.78292 0.00015 0.08425 -0.01150 0.07253 -2.71038 D22 -2.78288 0.00015 0.08424 -0.01150 0.07253 -2.71035 D23 -0.67963 0.00006 0.09237 -0.01447 0.07796 -0.60167 D24 1.34241 0.00007 0.08888 -0.02775 0.06081 1.40322 D25 1.47829 0.00014 0.08772 0.00177 0.08967 1.56795 D26 -2.70166 0.00005 0.09584 -0.00120 0.09510 -2.60655 D27 -0.67962 0.00006 0.09236 -0.01447 0.07795 -0.60167 D28 0.44808 -0.00013 -0.05686 -0.00921 -0.06581 0.38227 D29 -2.73082 -0.00003 -0.05046 0.00345 -0.04740 -2.77822 D30 -1.67338 0.00025 -0.06258 -0.00579 -0.06835 -1.74174 D31 1.43091 0.00035 -0.05619 0.00687 -0.04994 1.38096 D32 2.59577 -0.00018 -0.05813 -0.00359 -0.06085 2.53492 D33 -0.58313 -0.00009 -0.05174 0.00907 -0.04244 -0.62557 Item Value Threshold Converged? Maximum Force 0.005744 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.284888 0.001800 NO RMS Displacement 0.111945 0.001200 NO Predicted change in Energy=-4.668430D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438742 -0.471371 -0.106371 2 6 0 1.865687 -0.471582 0.107003 3 6 0 2.462293 0.639094 0.103344 4 6 0 1.792207 1.853420 -0.117853 5 6 0 0.511938 1.853470 0.114956 6 6 0 -0.157566 0.639515 -0.104337 7 1 0 -0.046179 -1.419977 -0.262884 8 1 0 2.350275 -1.420089 0.264951 9 1 0 3.525256 0.725064 0.251310 10 1 0 2.258437 2.666072 0.494364 11 1 0 0.340765 2.135173 1.187785 12 1 0 -1.220590 0.725342 -0.252520 13 1 0 0.045617 2.665173 -0.498408 14 1 0 1.963287 2.133663 -1.191108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442810 0.000000 3 C 2.317730 1.260774 0.000000 4 C 2.690103 2.337006 1.404469 0.000000 5 C 2.336499 2.690458 2.297549 1.301264 0.000000 6 C 1.260814 2.317920 2.628077 2.296815 1.403571 7 H 1.076800 2.165988 3.265935 3.757104 3.342112 8 H 2.166080 1.076772 2.068549 3.342730 3.757415 9 H 3.329559 2.051086 1.076650 2.100698 3.220556 10 H 3.676373 3.185776 2.074390 1.119188 1.963297 11 H 2.911788 3.207593 2.813387 1.972501 1.122328 12 H 2.051064 3.329713 3.701041 3.219882 2.099848 13 H 3.185301 3.676738 3.210517 1.963247 1.119165 14 H 3.207350 2.912373 2.039204 1.122355 1.972492 6 7 8 9 10 6 C 0.000000 7 H 2.068586 0.000000 8 H 3.266130 2.453896 0.000000 9 H 3.700943 4.197708 2.445904 0.000000 10 H 3.209742 4.751892 4.093626 2.330540 0.000000 11 H 2.038359 3.859178 4.186841 3.606436 2.107167 12 H 1.076729 2.445760 4.197824 4.772515 4.053135 13 H 2.073612 4.092963 4.752212 4.053885 2.425318 14 H 2.812751 4.186635 3.859925 2.550386 1.792034 11 12 13 14 11 H 0.000000 12 H 2.549496 0.000000 13 H 1.791998 2.329525 0.000000 14 H 2.879533 3.605744 2.107081 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 1.207114 0.721846 0.065215 2 6 0 1.211543 -0.715055 -0.065167 3 6 0 0.102549 -1.313628 -0.027819 4 6 0 -1.113866 -0.635339 0.153269 5 6 0 -1.117303 0.629295 -0.153288 6 6 0 0.094556 1.313849 0.027799 7 1 0 2.154205 1.217733 0.194113 8 1 0 2.161558 -1.205256 -0.194059 9 1 0 0.019711 -2.383618 -0.114047 10 1 0 -1.924629 -1.138566 -0.431546 11 1 0 -1.398486 0.737248 -1.234446 12 1 0 0.005597 2.383420 0.114108 13 1 0 -1.930888 1.128022 0.431417 14 1 0 -1.394627 -0.744786 1.234414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8939813 5.6042694 3.0179729 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 137.9539075176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005152 0.000020 -0.001501 Ang= 0.61 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) = 0.132775421156 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0066 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 0.033625941 -0.126606079 -0.004343092 2 6 -0.033701588 -0.126522866 0.004526475 3 6 0.121330598 0.035557362 0.015268358 4 6 0.215439055 0.085147380 -0.060445301 5 6 -0.214926725 0.085880853 0.060447333 6 6 -0.121753208 0.034688897 -0.015478481 7 1 -0.003009054 -0.009732799 -0.001000991 8 1 0.003002654 -0.009746169 0.001012394 9 1 0.016107413 -0.000412864 0.002134598 10 1 0.015367429 0.009554609 -0.000942185 11 1 -0.013197473 0.006548887 0.011251333 12 1 -0.016133950 -0.000463884 -0.002140386 13 1 -0.015365798 0.009626525 0.000909936 14 1 0.013214706 0.006480150 -0.011199992 ------------------------------------------------------------------- Cartesian Forces: Max 0.215439055 RMS 0.066090061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.296769468 RMS 0.049721097 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 3 6 5 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96144. Iteration 1 RMS(Cart)= 0.08049381 RMS(Int)= 0.02837752 Iteration 2 RMS(Cart)= 0.03388433 RMS(Int)= 0.00349158 Iteration 3 RMS(Cart)= 0.00482918 RMS(Int)= 0.00003237 Iteration 4 RMS(Cart)= 0.00000401 RMS(Int)= 0.00003226 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72652 0.05813 0.04594 0.00000 0.04599 2.77251 R2 2.38259 0.16221 0.15454 0.00000 0.15456 2.53716 R3 2.03486 0.01007 0.01895 0.00000 0.01895 2.05381 R4 2.38252 0.16233 0.15461 0.00000 0.15463 2.53715 R5 2.03480 0.01009 0.01901 0.00000 0.01901 2.05381 R6 2.65406 0.11384 0.18535 0.00000 0.18532 2.83939 R7 2.03457 0.01616 0.01786 0.00000 0.01786 2.05243 R8 2.45903 0.29677 0.44780 0.00000 0.44776 2.90680 R9 2.11496 0.01282 -0.02092 0.00000 -0.02092 2.09404 R10 2.12094 0.01434 -0.01736 0.00000 -0.01736 2.10358 R11 2.65236 0.11481 0.18701 0.00000 0.18698 2.83935 R12 2.12089 0.01441 -0.01731 0.00000 -0.01731 2.10358 R13 2.11492 0.01289 -0.02088 0.00000 -0.02088 2.09403 R14 2.03472 0.01619 0.01771 0.00000 0.01771 2.05243 A1 2.05742 0.02180 0.04543 0.00000 0.04555 2.10297 A2 2.05641 -0.01275 -0.01292 0.00000 -0.01298 2.04343 A3 2.16934 -0.00904 -0.03249 0.00000 -0.03255 2.13679 A4 2.05719 0.02196 0.04566 0.00000 0.04578 2.10297 A5 2.05659 -0.01284 -0.01312 0.00000 -0.01318 2.04341 A6 2.16938 -0.00911 -0.03253 0.00000 -0.03258 2.13680 A7 2.13692 -0.00159 -0.01412 0.00000 -0.01408 2.12284 A8 2.13783 -0.00088 0.00135 0.00000 0.00133 2.13916 A9 2.00827 0.00243 0.01232 0.00000 0.01231 2.02057 A10 2.02781 -0.02078 -0.05630 0.00000 -0.05636 1.97145 A11 1.92080 0.00245 0.00882 0.00000 0.00883 1.92963 A12 1.86896 0.00067 0.01506 0.00000 0.01507 1.88403 A13 1.88806 0.01547 0.02260 0.00000 0.02262 1.91067 A14 1.89763 0.01171 0.01825 0.00000 0.01828 1.91591 A15 1.85281 -0.00899 -0.00491 0.00000 -0.00490 1.84790 A16 2.02786 -0.02082 -0.05638 0.00000 -0.05643 1.97143 A17 1.89767 0.01168 0.01821 0.00000 0.01823 1.91590 A18 1.88801 0.01547 0.02267 0.00000 0.02268 1.91069 A19 1.86888 0.00072 0.01511 0.00000 0.01512 1.88400 A20 1.92082 0.00248 0.00883 0.00000 0.00884 1.92966 A21 1.85281 -0.00900 -0.00491 0.00000 -0.00490 1.84791 A22 2.13733 -0.00181 -0.01453 0.00000 -0.01449 2.12284 A23 2.13761 -0.00082 0.00158 0.00000 0.00156 2.13917 A24 2.00809 0.00259 0.01250 0.00000 0.01248 2.02057 D1 -0.16353 -0.00649 -0.03938 0.00000 -0.03934 -0.20287 D2 2.97166 -0.00528 -0.03382 0.00000 -0.03378 2.93788 D3 2.97174 -0.00529 -0.03410 0.00000 -0.03406 2.93768 D4 -0.17626 -0.00409 -0.02854 0.00000 -0.02851 -0.20477 D5 -0.01623 -0.00455 -0.01339 0.00000 -0.01335 -0.02959 D6 -3.13753 -0.00224 0.00542 0.00000 0.00544 -3.13209 D7 3.13213 -0.00582 -0.01906 0.00000 -0.01902 3.11311 D8 0.01083 -0.00351 -0.00025 0.00000 -0.00022 0.01060 D9 -0.01620 -0.00453 -0.01315 0.00000 -0.01311 -0.02931 D10 -3.13749 -0.00221 0.00553 0.00000 0.00555 -3.13194 D11 3.13225 -0.00582 -0.01911 0.00000 -0.01907 3.11318 D12 0.01096 -0.00350 -0.00044 0.00000 -0.00041 0.01055 D13 0.38215 -0.00175 0.06312 0.00000 0.06313 0.44528 D14 2.53480 0.00534 0.05832 0.00000 0.05831 2.59311 D15 -1.74182 -0.00365 0.06550 0.00000 0.06550 -1.67632 D16 -2.77834 -0.00394 0.04555 0.00000 0.04558 -2.73277 D17 -0.62569 0.00315 0.04075 0.00000 0.04076 -0.58494 D18 1.38087 -0.00584 0.04793 0.00000 0.04795 1.42881 D19 -0.54077 0.00412 -0.08100 0.00000 -0.08100 -0.62177 D20 1.56792 -0.00022 -0.08623 0.00000 -0.08623 1.48169 D21 -2.71038 0.00339 -0.06974 0.00000 -0.06974 -2.78012 D22 -2.71035 0.00341 -0.06973 0.00000 -0.06973 -2.78008 D23 -0.60167 -0.00093 -0.07496 0.00000 -0.07496 -0.67663 D24 1.40322 0.00268 -0.05847 0.00000 -0.05847 1.34475 D25 1.56795 -0.00023 -0.08621 0.00000 -0.08621 1.48175 D26 -2.60655 -0.00456 -0.09144 0.00000 -0.09143 -2.69798 D27 -0.60167 -0.00096 -0.07494 0.00000 -0.07494 -0.67661 D28 0.38227 -0.00178 0.06327 0.00000 0.06328 0.44555 D29 -2.77822 -0.00397 0.04557 0.00000 0.04560 -2.73262 D30 -1.74174 -0.00365 0.06572 0.00000 0.06572 -1.67602 D31 1.38096 -0.00583 0.04802 0.00000 0.04804 1.42900 D32 2.53492 0.00532 0.05850 0.00000 0.05849 2.59341 D33 -0.62557 0.00313 0.04080 0.00000 0.04081 -0.58476 Item Value Threshold Converged? Maximum Force 0.296769 0.000450 NO RMS Force 0.049721 0.000300 NO Maximum Displacement 0.274922 0.001800 NO RMS Displacement 0.107677 0.001200 NO Predicted change in Energy=-1.757489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428961 -0.529136 -0.122925 2 6 0 1.875232 -0.529003 0.123700 3 6 0 2.566536 0.621940 0.121784 4 6 0 1.903351 1.938989 -0.166640 5 6 0 0.401027 1.939276 0.163686 6 6 0 -0.262224 0.621886 -0.122909 7 1 0 -0.042165 -1.491867 -0.302887 8 1 0 2.346280 -1.491511 0.305062 9 1 0 3.638594 0.660251 0.291610 10 1 0 2.403920 2.756682 0.389000 11 1 0 0.252685 2.170452 1.242433 12 1 0 -1.334253 0.660048 -0.292935 13 1 0 -0.099488 2.756250 -0.393052 14 1 0 2.051715 2.168708 -1.245693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467149 0.000000 3 C 2.440100 1.342600 0.000000 4 C 2.875305 2.485171 1.502538 0.000000 5 C 2.485153 2.875288 2.535066 1.538211 0.000000 6 C 1.342605 2.440098 2.839324 2.535032 1.502517 7 H 1.086828 2.187578 3.384353 3.946437 3.490967 8 H 2.187568 1.086830 2.132786 3.490991 3.946429 9 H 3.447930 2.133533 1.086101 2.203686 3.483405 10 H 3.867704 3.338506 2.157539 1.108119 2.174971 11 H 3.030355 3.342346 3.001275 2.182604 1.113168 12 H 2.133538 3.447930 3.922958 3.483349 2.203662 13 H 3.338561 3.867744 3.453697 2.174981 1.108115 14 H 3.342499 3.030516 2.127798 1.113167 2.182604 6 7 8 9 10 6 C 0.000000 7 H 2.132784 0.000000 8 H 3.384361 2.464604 0.000000 9 H 3.922968 4.305000 2.510047 0.000000 10 H 3.453655 4.950980 4.249413 2.434939 0.000000 11 H 2.127757 3.985916 4.321085 3.827421 2.387431 12 H 1.086099 2.510045 4.305012 5.007085 4.339913 13 H 2.157538 4.249460 4.951022 4.339958 2.622719 14 H 3.001270 4.321230 3.986078 2.675244 1.772564 11 12 13 14 11 H 0.000000 12 H 2.675266 0.000000 13 H 1.772568 2.434899 0.000000 14 H 3.070389 3.827347 2.387442 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 1.269287 0.728428 0.087800 2 6 0 1.269431 -0.728166 -0.087865 3 6 0 0.118530 -1.418665 -0.053038 4 6 0 -1.198778 -0.742310 0.201648 5 6 0 -1.198910 0.742079 -0.201688 6 6 0 0.118223 1.418672 0.053147 7 1 0 2.231852 1.207880 0.245250 8 1 0 2.232105 -1.207417 -0.245271 9 1 0 0.080415 -2.497744 -0.170308 10 1 0 -2.016020 -1.269512 -0.329484 11 1 0 -1.429280 0.837512 -1.286569 12 1 0 0.079865 2.497725 0.170560 13 1 0 -2.016335 1.269118 0.329314 14 1 0 -1.429303 -0.837797 1.286489 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0846300 5.0153628 2.6566344 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 132.9550824674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 0.000001 -0.000119 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004947 -0.000019 0.001383 Ang= -0.59 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) = 0.310804552348E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-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 0.001115978 0.000272767 0.000413417 2 6 -0.001117669 0.000263465 -0.000424664 3 6 -0.000354993 -0.000053546 -0.000520205 4 6 0.001388055 0.000469275 0.000243784 5 6 -0.001378838 0.000474224 -0.000244011 6 6 0.000347691 -0.000068828 0.000529291 7 1 0.000165432 -0.000069064 -0.000047454 8 1 -0.000164760 -0.000067649 0.000050537 9 1 0.000164230 -0.000091131 0.000180098 10 1 -0.000105652 -0.000476315 -0.000216111 11 1 0.000237785 -0.000041457 -0.000519319 12 1 -0.000166139 -0.000093147 -0.000181316 13 1 0.000106019 -0.000474954 0.000215893 14 1 -0.000237139 -0.000043641 0.000520061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388055 RMS 0.000478519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001365519 RMS 0.000259876 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 7 ITU= 0 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00497 0.00909 0.01740 0.02140 Eigenvalues --- 0.02678 0.02898 0.03419 0.03623 0.03858 Eigenvalues --- 0.03966 0.09945 0.10630 0.10696 0.10747 Eigenvalues --- 0.10898 0.10926 0.11157 0.12508 0.15513 Eigenvalues --- 0.16044 0.16581 0.25760 0.25962 0.26564 Eigenvalues --- 0.27596 0.29075 0.29155 0.29159 0.31088 Eigenvalues --- 0.39989 0.51490 0.51883 0.57976 0.60620 Eigenvalues --- 0.77553 RFO step: Lambda=-7.44833255D-05 EMin= 9.03830712D-04 Quartic linear search produced a step of -0.03419. Iteration 1 RMS(Cart)= 0.02799216 RMS(Int)= 0.00040114 Iteration 2 RMS(Cart)= 0.00047515 RMS(Int)= 0.00012072 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77251 -0.00137 0.00006 -0.00343 -0.00327 2.76924 R2 2.53716 -0.00019 0.00021 -0.00112 -0.00086 2.53630 R3 2.05381 0.00000 0.00003 0.00016 0.00019 2.05400 R4 2.53715 -0.00019 0.00021 -0.00112 -0.00085 2.53629 R5 2.05381 0.00000 0.00003 0.00016 0.00019 2.05400 R6 2.83939 -0.00017 0.00026 0.00021 0.00042 2.83981 R7 2.05243 0.00019 0.00002 0.00082 0.00085 2.05328 R8 2.90680 0.00082 0.00062 0.00166 0.00216 2.90895 R9 2.09404 -0.00051 -0.00003 -0.00025 -0.00028 2.09376 R10 2.10358 -0.00054 -0.00002 -0.00109 -0.00111 2.10247 R11 2.83935 -0.00016 0.00026 0.00023 0.00044 2.83979 R12 2.10358 -0.00054 -0.00002 -0.00109 -0.00112 2.10247 R13 2.09403 -0.00051 -0.00003 -0.00024 -0.00027 2.09377 R14 2.05243 0.00019 0.00002 0.00083 0.00085 2.05328 A1 2.10297 0.00027 0.00006 0.00223 0.00216 2.10513 A2 2.04343 -0.00031 -0.00002 -0.00238 -0.00233 2.04110 A3 2.13679 0.00004 -0.00004 0.00015 0.00016 2.13695 A4 2.10297 0.00027 0.00006 0.00222 0.00215 2.10513 A5 2.04341 -0.00031 -0.00002 -0.00235 -0.00231 2.04110 A6 2.13680 0.00004 -0.00004 0.00014 0.00015 2.13695 A7 2.12284 -0.00004 -0.00002 0.00551 0.00522 2.12806 A8 2.13916 -0.00010 0.00000 -0.00315 -0.00302 2.13614 A9 2.02057 0.00014 0.00002 -0.00209 -0.00195 2.01862 A10 1.97145 -0.00017 -0.00008 0.00921 0.00864 1.98009 A11 1.92963 0.00006 0.00001 -0.00578 -0.00562 1.92400 A12 1.88403 0.00005 0.00002 0.00033 0.00051 1.88454 A13 1.91067 0.00020 0.00003 -0.00057 -0.00035 1.91032 A14 1.91591 -0.00013 0.00002 -0.00392 -0.00382 1.91209 A15 1.84790 0.00000 -0.00001 0.00013 0.00005 1.84795 A16 1.97143 -0.00017 -0.00008 0.00923 0.00867 1.98010 A17 1.91590 -0.00013 0.00002 -0.00392 -0.00381 1.91209 A18 1.91069 0.00020 0.00003 -0.00060 -0.00038 1.91032 A19 1.88400 0.00005 0.00002 0.00036 0.00055 1.88455 A20 1.92966 0.00006 0.00001 -0.00581 -0.00566 1.92400 A21 1.84791 0.00000 -0.00001 0.00012 0.00004 1.84795 A22 2.12284 -0.00004 -0.00002 0.00551 0.00522 2.12806 A23 2.13917 -0.00010 0.00000 -0.00316 -0.00303 2.13614 A24 2.02057 0.00014 0.00002 -0.00208 -0.00194 2.01863 D1 -0.20287 0.00002 -0.00006 0.01924 0.01924 -0.18363 D2 2.93788 -0.00004 -0.00005 0.01665 0.01662 2.95450 D3 2.93768 -0.00004 -0.00005 0.01683 0.01680 2.95448 D4 -0.20477 -0.00009 -0.00004 0.01423 0.01419 -0.19058 D5 -0.02959 -0.00002 -0.00002 0.00300 0.00298 -0.02661 D6 -3.13209 -0.00009 0.00001 -0.00576 -0.00579 -3.13789 D7 3.11311 0.00003 -0.00003 0.00555 0.00555 3.11866 D8 0.01060 -0.00004 0.00000 -0.00321 -0.00322 0.00739 D9 -0.02931 -0.00002 -0.00002 0.00271 0.00269 -0.02662 D10 -3.13194 -0.00009 0.00001 -0.00593 -0.00597 -3.13791 D11 3.11318 0.00003 -0.00003 0.00545 0.00545 3.11864 D12 0.01055 -0.00004 0.00000 -0.00319 -0.00320 0.00735 D13 0.44528 -0.00016 0.00009 -0.04217 -0.04216 0.40312 D14 2.59311 0.00002 0.00008 -0.04059 -0.04061 2.55250 D15 -1.67632 0.00008 0.00009 -0.04335 -0.04326 -1.71959 D16 -2.73277 -0.00010 0.00006 -0.03412 -0.03409 -2.76686 D17 -0.58494 0.00008 0.00006 -0.03253 -0.03254 -0.61748 D18 1.42881 0.00014 0.00007 -0.03529 -0.03519 1.39362 D19 -0.62177 0.00029 -0.00011 0.05974 0.05965 -0.56212 D20 1.48169 0.00015 -0.00012 0.06361 0.06345 1.54514 D21 -2.78012 0.00019 -0.00010 0.06119 0.06113 -2.71899 D22 -2.78008 0.00019 -0.00010 0.06114 0.06108 -2.71900 D23 -0.67663 0.00005 -0.00010 0.06501 0.06488 -0.61174 D24 1.34475 0.00009 -0.00008 0.06259 0.06256 1.40731 D25 1.48175 0.00014 -0.00012 0.06354 0.06338 1.54512 D26 -2.69798 0.00001 -0.00013 0.06741 0.06718 -2.63081 D27 -0.67661 0.00005 -0.00010 0.06498 0.06486 -0.61175 D28 0.44555 -0.00016 0.00009 -0.04244 -0.04243 0.40312 D29 -2.73262 -0.00010 0.00006 -0.03428 -0.03425 -2.76687 D30 -1.67602 0.00008 0.00009 -0.04367 -0.04359 -1.71960 D31 1.42900 0.00014 0.00007 -0.03551 -0.03541 1.39359 D32 2.59341 0.00002 0.00008 -0.04090 -0.04092 2.55249 D33 -0.58476 0.00008 0.00006 -0.03274 -0.03274 -0.61750 Item Value Threshold Converged? Maximum Force 0.001366 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.095164 0.001800 NO RMS Displacement 0.027954 0.001200 NO Predicted change in Energy=-3.882784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427768 -0.532662 -0.110138 2 6 0 1.876438 -0.532559 0.110798 3 6 0 2.568144 0.617613 0.108320 4 6 0 1.907145 1.941988 -0.151307 5 6 0 0.397244 1.942261 0.148357 6 6 0 -0.263854 0.617569 -0.109333 7 1 0 -0.045287 -1.497290 -0.274841 8 1 0 2.349424 -1.496983 0.276886 9 1 0 3.642726 0.650930 0.265649 10 1 0 2.400701 2.738983 0.439289 11 1 0 0.229461 2.207906 1.215648 12 1 0 -1.338436 0.650731 -0.266694 13 1 0 -0.096248 2.738429 -0.443411 14 1 0 2.074942 2.206050 -1.218988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465420 0.000000 3 C 2.439686 1.342147 0.000000 4 C 2.883426 2.488579 1.502762 0.000000 5 C 2.488573 2.883428 2.543443 1.539351 0.000000 6 C 1.342152 2.439692 2.840350 2.543440 1.502752 7 H 1.086929 2.184593 3.383733 3.956751 3.493628 8 H 2.184597 1.086930 2.132550 3.493635 3.956758 9 H 3.446456 2.131759 1.086549 2.202935 3.494918 10 H 3.859792 3.329526 2.153552 1.107972 2.175603 11 H 3.050860 3.382806 3.037211 2.180345 1.112577 12 H 2.131761 3.446460 3.924679 3.494919 2.202931 13 H 3.329519 3.859792 3.449819 2.175598 1.107974 14 H 3.382791 3.050855 2.127940 1.112577 2.180342 6 7 8 9 10 6 C 0.000000 7 H 2.132555 0.000000 8 H 3.383743 2.457446 0.000000 9 H 3.924677 4.302140 2.507247 0.000000 10 H 3.449817 4.943566 4.239389 2.435723 0.000000 11 H 2.127935 4.003189 4.370552 3.870020 2.366233 12 H 1.086549 2.507248 4.302147 5.009528 4.340548 13 H 2.153543 4.239378 4.943567 4.340546 2.648379 14 H 3.037199 4.370527 4.003178 2.660920 1.772011 11 12 13 14 11 H 0.000000 12 H 2.660909 0.000000 13 H 1.772009 2.435722 0.000000 14 H 3.055038 3.870017 2.366223 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 1.271741 0.728508 0.079152 2 6 0 1.271845 -0.728336 -0.079153 3 6 0 0.121693 -1.419365 -0.047709 4 6 0 -1.202892 -0.747875 0.182227 5 6 0 -1.202993 0.747711 -0.182225 6 6 0 0.121490 1.419382 0.047705 7 1 0 2.236234 1.208282 0.224021 8 1 0 2.236405 -1.207980 -0.224000 9 1 0 0.088524 -2.499730 -0.158610 10 1 0 -1.999440 -1.266472 -0.387134 11 1 0 -1.467862 0.869330 -1.255948 12 1 0 0.088180 2.499745 0.158589 13 1 0 -1.999609 1.266195 0.387147 14 1 0 -1.467731 -0.869523 1.255954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0825357 5.0051359 2.6440794 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 132.8919179853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001535 -0.000005 0.000016 Ang= -0.18 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) = 0.310504237743E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000610817 0.000106971 -0.000001239 2 6 -0.000613554 0.000103856 -0.000000561 3 6 -0.000461389 0.000507642 0.000039821 4 6 0.000965730 -0.000274649 -0.000221501 5 6 -0.000963863 -0.000267835 0.000222597 6 6 0.000462484 0.000496914 -0.000040318 7 1 -0.000091398 -0.000078080 0.000018812 8 1 0.000090692 -0.000078213 -0.000017765 9 1 0.000148641 0.000041676 -0.000077583 10 1 -0.000167318 -0.000184644 -0.000168391 11 1 -0.000026038 -0.000115888 -0.000251166 12 1 -0.000148374 0.000041831 0.000076916 13 1 0.000167106 -0.000184120 0.000168875 14 1 0.000026463 -0.000115463 0.000251502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965730 RMS 0.000317658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659199 RMS 0.000160098 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 DE= -3.00D-05 DEPred=-3.88D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.4270D+00 7.0486D-01 Trust test= 7.73D-01 RLast= 2.35D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00111 0.00497 0.00908 0.01773 0.02140 Eigenvalues --- 0.02636 0.02898 0.03420 0.03645 0.03859 Eigenvalues --- 0.03937 0.09837 0.10667 0.10694 0.10755 Eigenvalues --- 0.10904 0.10927 0.11243 0.12515 0.15523 Eigenvalues --- 0.16168 0.16736 0.25772 0.25849 0.26740 Eigenvalues --- 0.27596 0.29069 0.29159 0.29341 0.31097 Eigenvalues --- 0.39348 0.50939 0.51980 0.59269 0.60654 Eigenvalues --- 0.71036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.80694589D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87696 0.12304 Iteration 1 RMS(Cart)= 0.00329490 RMS(Int)= 0.00001454 Iteration 2 RMS(Cart)= 0.00000698 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76924 -0.00049 0.00040 -0.00129 -0.00090 2.76835 R2 2.53630 -0.00001 0.00011 0.00001 0.00011 2.53641 R3 2.05400 0.00011 -0.00002 0.00044 0.00042 2.05442 R4 2.53629 -0.00001 0.00011 0.00002 0.00012 2.53641 R5 2.05400 0.00011 -0.00002 0.00044 0.00042 2.05442 R6 2.83981 -0.00066 -0.00005 -0.00101 -0.00105 2.83875 R7 2.05328 0.00014 -0.00010 0.00070 0.00059 2.05387 R8 2.90895 0.00050 -0.00027 0.00112 0.00087 2.90982 R9 2.09376 -0.00030 0.00003 -0.00111 -0.00108 2.09269 R10 2.10247 -0.00026 0.00014 -0.00090 -0.00076 2.10171 R11 2.83979 -0.00065 -0.00005 -0.00099 -0.00104 2.83875 R12 2.10247 -0.00026 0.00014 -0.00090 -0.00076 2.10171 R13 2.09377 -0.00030 0.00003 -0.00111 -0.00108 2.09269 R14 2.05328 0.00014 -0.00010 0.00070 0.00059 2.05387 A1 2.10513 0.00002 -0.00027 0.00003 -0.00022 2.10491 A2 2.04110 0.00003 0.00029 0.00028 0.00056 2.04166 A3 2.13695 -0.00006 -0.00002 -0.00031 -0.00033 2.13662 A4 2.10513 0.00002 -0.00026 0.00003 -0.00022 2.10491 A5 2.04110 0.00003 0.00028 0.00028 0.00056 2.04166 A6 2.13695 -0.00006 -0.00002 -0.00031 -0.00033 2.13662 A7 2.12806 0.00003 -0.00064 0.00028 -0.00033 2.12773 A8 2.13614 0.00003 0.00037 -0.00016 0.00019 2.13633 A9 2.01862 -0.00006 0.00024 -0.00014 0.00008 2.01870 A10 1.98009 -0.00006 -0.00106 -0.00020 -0.00121 1.97888 A11 1.92400 0.00002 0.00069 0.00077 0.00145 1.92545 A12 1.88454 -0.00001 -0.00006 -0.00025 -0.00034 1.88421 A13 1.91032 0.00000 0.00004 -0.00020 -0.00018 1.91014 A14 1.91209 0.00006 0.00047 -0.00018 0.00028 1.91237 A15 1.84795 -0.00001 -0.00001 0.00008 0.00008 1.84803 A16 1.98010 -0.00007 -0.00107 -0.00020 -0.00121 1.97889 A17 1.91209 0.00006 0.00047 -0.00018 0.00028 1.91237 A18 1.91032 0.00000 0.00005 -0.00020 -0.00018 1.91014 A19 1.88455 -0.00001 -0.00007 -0.00025 -0.00034 1.88421 A20 1.92400 0.00002 0.00070 0.00077 0.00145 1.92545 A21 1.84795 -0.00001 0.00000 0.00008 0.00008 1.84803 A22 2.12806 0.00003 -0.00064 0.00028 -0.00033 2.12773 A23 2.13614 0.00003 0.00037 -0.00016 0.00020 2.13633 A24 2.01863 -0.00007 0.00024 -0.00015 0.00008 2.01870 D1 -0.18363 -0.00005 -0.00237 0.00016 -0.00222 -0.18584 D2 2.95450 -0.00001 -0.00205 0.00076 -0.00129 2.95321 D3 2.95448 -0.00001 -0.00207 0.00080 -0.00127 2.95321 D4 -0.19058 0.00002 -0.00175 0.00140 -0.00034 -0.19092 D5 -0.02661 -0.00002 -0.00037 -0.00006 -0.00043 -0.02704 D6 -3.13789 0.00003 0.00071 0.00117 0.00189 -3.13600 D7 3.11866 -0.00006 -0.00068 -0.00075 -0.00143 3.11723 D8 0.00739 -0.00001 0.00040 0.00049 0.00088 0.00827 D9 -0.02662 -0.00002 -0.00033 -0.00011 -0.00044 -0.02705 D10 -3.13791 0.00003 0.00073 0.00116 0.00190 -3.13601 D11 3.11864 -0.00006 -0.00067 -0.00074 -0.00141 3.11722 D12 0.00735 -0.00001 0.00039 0.00053 0.00092 0.00827 D13 0.40312 0.00002 0.00519 -0.00029 0.00491 0.40803 D14 2.55250 -0.00001 0.00500 -0.00011 0.00490 2.55740 D15 -1.71959 -0.00002 0.00532 0.00025 0.00557 -1.71402 D16 -2.76686 -0.00003 0.00419 -0.00147 0.00273 -2.76413 D17 -0.61748 -0.00006 0.00400 -0.00130 0.00271 -0.61477 D18 1.39362 -0.00006 0.00433 -0.00094 0.00339 1.39701 D19 -0.56212 -0.00004 -0.00734 0.00053 -0.00681 -0.56893 D20 1.54514 -0.00005 -0.00781 -0.00005 -0.00785 1.53728 D21 -2.71899 -0.00003 -0.00752 -0.00018 -0.00770 -2.72669 D22 -2.71900 -0.00003 -0.00752 -0.00018 -0.00770 -2.72670 D23 -0.61174 -0.00004 -0.00798 -0.00076 -0.00875 -0.62049 D24 1.40731 -0.00001 -0.00770 -0.00089 -0.00859 1.39872 D25 1.54512 -0.00005 -0.00780 -0.00005 -0.00785 1.53728 D26 -2.63081 -0.00006 -0.00827 -0.00064 -0.00889 -2.63970 D27 -0.61175 -0.00004 -0.00798 -0.00076 -0.00874 -0.62049 D28 0.40312 0.00001 0.00522 -0.00033 0.00490 0.40801 D29 -2.76687 -0.00003 0.00421 -0.00149 0.00273 -2.76414 D30 -1.71960 -0.00002 0.00536 0.00021 0.00557 -1.71403 D31 1.39359 -0.00006 0.00436 -0.00095 0.00340 1.39699 D32 2.55249 -0.00001 0.00504 -0.00015 0.00489 2.55738 D33 -0.61750 -0.00006 0.00403 -0.00131 0.00272 -0.61478 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.011711 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-2.958796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428257 -0.532006 -0.111765 2 6 0 1.875948 -0.531899 0.112416 3 6 0 2.567634 0.618359 0.110214 4 6 0 1.907061 1.941624 -0.152903 5 6 0 0.397328 1.941901 0.149953 6 6 0 -0.263342 0.618306 -0.111228 7 1 0 -0.045030 -1.496544 -0.277796 8 1 0 2.349161 -1.496230 0.279849 9 1 0 3.642420 0.651968 0.268256 10 1 0 2.400726 2.741151 0.433093 11 1 0 0.231722 2.202911 1.218309 12 1 0 -1.338128 0.651763 -0.269309 13 1 0 -0.096275 2.740608 -0.437214 14 1 0 2.072686 2.201054 -1.221640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464946 0.000000 3 C 2.439170 1.342210 0.000000 4 C 2.882256 2.487907 1.502204 0.000000 5 C 2.487904 2.882259 2.542356 1.539810 0.000000 6 C 1.342209 2.439170 2.839624 2.542353 1.502201 7 H 1.087152 2.184710 3.383693 3.955661 3.493072 8 H 2.184712 1.087152 2.132603 3.493074 3.955664 9 H 3.446310 2.132194 1.086863 2.202738 3.494072 10 H 3.860189 3.330328 2.153684 1.107402 2.175447 11 H 3.047539 3.377228 3.032353 2.180655 1.112176 12 H 2.132192 3.446310 3.924300 3.494073 2.202736 13 H 3.330322 3.860188 3.449642 2.175445 1.107403 14 H 3.377215 3.047531 2.126907 1.112175 2.180654 6 7 8 9 10 6 C 0.000000 7 H 2.132602 0.000000 8 H 3.383693 2.458276 0.000000 9 H 3.924299 4.302506 2.507471 0.000000 10 H 3.449640 4.944203 4.240465 2.435910 0.000000 11 H 2.126906 4.000111 4.364391 3.865344 2.368722 12 H 1.086864 2.507468 4.302505 5.009474 4.340269 13 H 2.153681 4.240459 4.944202 4.340269 2.644323 14 H 3.032348 4.364377 4.000103 2.661489 1.771286 11 12 13 14 11 H 0.000000 12 H 2.661484 0.000000 13 H 1.771285 2.435911 0.000000 14 H 3.056550 3.865344 2.368719 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 1.271353 0.728089 0.080274 2 6 0 1.271388 -0.728033 -0.080270 3 6 0 0.121118 -1.418978 -0.048607 4 6 0 -1.202328 -0.747534 0.184354 5 6 0 -1.202362 0.747482 -0.184351 6 6 0 0.121053 1.418982 0.048600 7 1 0 2.235778 1.208211 0.226114 8 1 0 2.235834 -1.208111 -0.226109 9 1 0 0.087607 -2.499656 -0.159436 10 1 0 -2.001436 -1.266410 -0.380035 11 1 0 -1.462590 0.866121 -1.259126 12 1 0 0.087498 2.499660 0.159421 13 1 0 -2.001488 1.266321 0.380045 14 1 0 -1.462540 -0.866183 1.259131 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0840157 5.0076418 2.6460838 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 132.9092232217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 0.000023 Ang= 0.02 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) = 0.310467313972E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-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 0.000192968 -0.000014378 0.000024599 2 6 -0.000192239 -0.000012848 -0.000024221 3 6 -0.000062022 0.000214882 0.000022155 4 6 0.000497306 -0.000163770 -0.000125527 5 6 -0.000496344 -0.000161335 0.000126236 6 6 0.000060385 0.000213769 -0.000023349 7 1 -0.000017379 0.000003848 0.000004230 8 1 0.000017243 0.000003769 -0.000004262 9 1 -0.000006874 0.000005123 -0.000021453 10 1 -0.000026044 -0.000033194 -0.000009022 11 1 -0.000006294 -0.000014073 -0.000033227 12 1 0.000006975 0.000005290 0.000021436 13 1 0.000025932 -0.000033178 0.000009108 14 1 0.000006386 -0.000013904 0.000033298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497306 RMS 0.000134740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375628 RMS 0.000063662 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 DE= -3.69D-06 DEPred=-2.96D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.4270D+00 8.7129D-02 Trust test= 1.25D+00 RLast= 2.90D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00109 0.00497 0.00906 0.01724 0.02140 Eigenvalues --- 0.02620 0.02898 0.03420 0.03612 0.03859 Eigenvalues --- 0.03922 0.09696 0.10094 0.10670 0.10753 Eigenvalues --- 0.10903 0.10927 0.11166 0.12514 0.15522 Eigenvalues --- 0.16284 0.16718 0.25417 0.25770 0.26715 Eigenvalues --- 0.27596 0.27786 0.29073 0.29159 0.31096 Eigenvalues --- 0.41229 0.45573 0.51970 0.55019 0.60650 Eigenvalues --- 0.71075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.84881430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38141 -0.35829 -0.02311 Iteration 1 RMS(Cart)= 0.00059396 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76835 -0.00013 -0.00042 -0.00007 -0.00049 2.76786 R2 2.53641 0.00003 0.00002 0.00012 0.00015 2.53656 R3 2.05442 0.00000 0.00017 -0.00009 0.00007 2.05449 R4 2.53641 0.00003 0.00003 0.00012 0.00015 2.53656 R5 2.05442 0.00000 0.00016 -0.00009 0.00008 2.05449 R6 2.83875 -0.00023 -0.00039 -0.00016 -0.00055 2.83820 R7 2.05387 -0.00001 0.00025 -0.00022 0.00003 2.05390 R8 2.90982 0.00038 0.00038 0.00079 0.00117 2.91099 R9 2.09269 -0.00004 -0.00042 0.00014 -0.00028 2.09241 R10 2.10171 -0.00003 -0.00032 0.00002 -0.00029 2.10141 R11 2.83875 -0.00023 -0.00039 -0.00016 -0.00054 2.83820 R12 2.10171 -0.00003 -0.00032 0.00002 -0.00029 2.10141 R13 2.09269 -0.00004 -0.00042 0.00014 -0.00028 2.09241 R14 2.05387 -0.00001 0.00025 -0.00022 0.00003 2.05390 A1 2.10491 0.00003 -0.00003 0.00010 0.00007 2.10497 A2 2.04166 0.00000 0.00016 0.00008 0.00024 2.04190 A3 2.13662 -0.00003 -0.00012 -0.00018 -0.00031 2.13631 A4 2.10491 0.00003 -0.00003 0.00010 0.00007 2.10497 A5 2.04166 0.00000 0.00016 0.00008 0.00024 2.04190 A6 2.13662 -0.00003 -0.00012 -0.00018 -0.00031 2.13631 A7 2.12773 -0.00001 -0.00001 -0.00010 -0.00011 2.12761 A8 2.13633 0.00001 0.00000 -0.00002 -0.00001 2.13632 A9 2.01870 0.00000 -0.00001 0.00012 0.00011 2.01881 A10 1.97888 -0.00003 -0.00026 -0.00008 -0.00035 1.97854 A11 1.92545 0.00000 0.00042 -0.00013 0.00030 1.92576 A12 1.88421 0.00001 -0.00012 0.00035 0.00024 1.88445 A13 1.91014 0.00000 -0.00008 -0.00029 -0.00036 1.90978 A14 1.91237 0.00001 0.00002 -0.00005 -0.00003 1.91234 A15 1.84803 0.00000 0.00003 0.00022 0.00025 1.84828 A16 1.97889 -0.00003 -0.00026 -0.00008 -0.00035 1.97854 A17 1.91237 0.00001 0.00002 -0.00005 -0.00003 1.91234 A18 1.91014 0.00000 -0.00008 -0.00028 -0.00036 1.90978 A19 1.88421 0.00001 -0.00012 0.00035 0.00023 1.88445 A20 1.92545 0.00000 0.00042 -0.00013 0.00030 1.92576 A21 1.84803 0.00000 0.00003 0.00022 0.00025 1.84828 A22 2.12773 -0.00001 -0.00001 -0.00010 -0.00012 2.12761 A23 2.13633 0.00001 0.00000 -0.00002 -0.00001 2.13632 A24 2.01870 0.00000 -0.00002 0.00012 0.00010 2.01881 D1 -0.18584 -0.00002 -0.00040 0.00014 -0.00026 -0.18611 D2 2.95321 -0.00001 -0.00011 -0.00002 -0.00013 2.95307 D3 2.95321 -0.00001 -0.00009 -0.00004 -0.00013 2.95308 D4 -0.19092 -0.00001 0.00020 -0.00020 0.00000 -0.19092 D5 -0.02704 -0.00002 -0.00009 -0.00024 -0.00034 -0.02738 D6 -3.13600 0.00000 0.00059 -0.00013 0.00045 -3.13555 D7 3.11723 -0.00002 -0.00042 -0.00006 -0.00048 3.11675 D8 0.00827 -0.00001 0.00026 0.00005 0.00031 0.00858 D9 -0.02705 -0.00002 -0.00010 -0.00022 -0.00033 -0.02738 D10 -3.13601 0.00000 0.00059 -0.00012 0.00046 -3.13555 D11 3.11722 -0.00002 -0.00041 -0.00005 -0.00047 3.11676 D12 0.00827 -0.00001 0.00028 0.00005 0.00032 0.00859 D13 0.40803 0.00000 0.00090 0.00026 0.00116 0.40919 D14 2.55740 -0.00001 0.00093 -0.00026 0.00066 2.55806 D15 -1.71402 0.00000 0.00112 0.00013 0.00126 -1.71276 D16 -2.76413 -0.00001 0.00025 0.00017 0.00042 -2.76371 D17 -0.61477 -0.00002 0.00028 -0.00036 -0.00008 -0.61484 D18 1.39701 -0.00002 0.00048 0.00004 0.00052 1.39752 D19 -0.56893 -0.00002 -0.00122 -0.00033 -0.00155 -0.57047 D20 1.53728 -0.00002 -0.00153 0.00003 -0.00150 1.53578 D21 -2.72669 -0.00001 -0.00152 0.00010 -0.00142 -2.72812 D22 -2.72670 -0.00001 -0.00152 0.00010 -0.00142 -2.72812 D23 -0.62049 0.00000 -0.00184 0.00046 -0.00138 -0.62187 D24 1.39872 0.00001 -0.00183 0.00054 -0.00129 1.39743 D25 1.53728 -0.00002 -0.00153 0.00003 -0.00150 1.53578 D26 -2.63970 -0.00001 -0.00184 0.00039 -0.00146 -2.64116 D27 -0.62049 0.00000 -0.00183 0.00046 -0.00137 -0.62187 D28 0.40801 0.00000 0.00089 0.00029 0.00117 0.40919 D29 -2.76414 -0.00001 0.00025 0.00018 0.00043 -2.76371 D30 -1.71403 0.00000 0.00112 0.00016 0.00127 -1.71276 D31 1.39699 -0.00002 0.00048 0.00005 0.00053 1.39752 D32 2.55738 -0.00001 0.00092 -0.00024 0.00068 2.55806 D33 -0.61478 -0.00002 0.00028 -0.00034 -0.00006 -0.61484 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001988 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-4.748981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428429 -0.531805 -0.112032 2 6 0 1.875775 -0.531695 0.112686 3 6 0 2.567601 0.618569 0.110620 4 6 0 1.907298 1.941477 -0.153302 5 6 0 0.397093 1.941756 0.150352 6 6 0 -0.263310 0.618514 -0.111641 7 1 0 -0.045039 -1.496261 -0.278278 8 1 0 2.349170 -1.495944 0.280342 9 1 0 3.642403 0.652054 0.268678 10 1 0 2.400707 2.741431 0.432047 11 1 0 0.232062 2.201989 1.218825 12 1 0 -1.338110 0.651849 -0.269748 13 1 0 -0.096256 2.740893 -0.436162 14 1 0 2.072348 2.200140 -1.222153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464687 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881992 2.487635 1.501912 0.000000 5 C 2.487635 2.881993 2.542343 1.540430 0.000000 6 C 1.342287 2.439054 2.839622 2.542342 1.501913 7 H 1.087192 2.184666 3.383731 3.955412 3.492730 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446170 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046862 3.376146 3.031514 2.181058 1.112021 12 H 2.132269 3.446170 3.924329 3.494190 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126717 1.112021 2.181058 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458515 0.000000 9 H 3.924329 4.302517 2.507286 0.000000 10 H 3.449545 4.944114 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363210 3.864647 2.369185 12 H 1.086878 2.507286 4.302516 5.009531 4.340232 13 H 2.153535 4.240403 4.944114 4.340232 2.643598 14 H 3.031514 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771212 2.435979 0.000000 14 H 3.056965 3.864648 2.369186 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 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836549 5.0086374 2.6464672 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 132.9125445967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\cyclohexadiene_optt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.310461922431E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 -0.000026256 0.000007142 0.000000446 2 6 0.000026097 0.000006773 -0.000000074 3 6 -0.000012131 0.000033751 -0.000011792 4 6 0.000101538 -0.000065293 -0.000002486 5 6 -0.000101504 -0.000065631 0.000002592 6 6 0.000012182 0.000033824 0.000011458 7 1 0.000003011 0.000005231 -0.000001308 8 1 -0.000002923 0.000005217 0.000001117 9 1 -0.000011678 -0.000001898 0.000000972 10 1 0.000007905 0.000014995 0.000015517 11 1 -0.000000922 0.000006442 0.000021744 12 1 0.000011716 -0.000001883 -0.000000860 13 1 -0.000007920 0.000014905 -0.000015546 14 1 0.000000884 0.000006424 -0.000021781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101538 RMS 0.000029260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089271 RMS 0.000015146 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 6 5 7 8 9 10 DE= -5.39D-07 DEPred=-4.75D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.62D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 0 0 1 1 0 Eigenvalues --- 0.00109 0.00497 0.00908 0.01734 0.02140 Eigenvalues --- 0.02595 0.02898 0.03420 0.03598 0.03859 Eigenvalues --- 0.03928 0.09388 0.09735 0.10700 0.10753 Eigenvalues --- 0.10902 0.10927 0.11204 0.12513 0.15522 Eigenvalues --- 0.16257 0.16715 0.25770 0.26017 0.26716 Eigenvalues --- 0.27596 0.28627 0.29077 0.29159 0.31096 Eigenvalues --- 0.39975 0.42933 0.51967 0.53941 0.60649 Eigenvalues --- 0.71035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.57042222D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28884 -0.37550 0.09056 -0.00390 Iteration 1 RMS(Cart)= 0.00028224 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76786 0.00002 -0.00008 0.00007 -0.00001 2.76785 R2 2.53656 -0.00001 0.00003 -0.00004 -0.00001 2.53654 R3 2.05449 -0.00001 -0.00001 0.00000 -0.00001 2.05448 R4 2.53656 -0.00001 0.00003 -0.00004 -0.00001 2.53655 R5 2.05449 -0.00001 -0.00001 0.00000 -0.00001 2.05448 R6 2.83820 -0.00005 -0.00007 -0.00009 -0.00016 2.83805 R7 2.05390 -0.00001 -0.00004 0.00003 -0.00001 2.05389 R8 2.91099 0.00009 0.00027 0.00004 0.00031 2.91130 R9 2.09241 0.00002 0.00001 0.00005 0.00006 2.09247 R10 2.10141 0.00002 -0.00002 0.00007 0.00004 2.10146 R11 2.83820 -0.00005 -0.00007 -0.00009 -0.00016 2.83805 R12 2.10141 0.00002 -0.00002 0.00007 0.00004 2.10146 R13 2.09241 0.00002 0.00001 0.00005 0.00006 2.09247 R14 2.05390 -0.00001 -0.00004 0.00003 -0.00001 2.05389 A1 2.10497 0.00000 0.00005 -0.00002 0.00003 2.10500 A2 2.04190 0.00000 0.00001 -0.00003 -0.00001 2.04188 A3 2.13631 0.00000 -0.00006 0.00004 -0.00002 2.13630 A4 2.10497 0.00000 0.00005 -0.00002 0.00003 2.10500 A5 2.04190 0.00000 0.00001 -0.00002 -0.00001 2.04188 A6 2.13631 0.00000 -0.00006 0.00004 -0.00002 2.13630 A7 2.12761 0.00000 0.00002 0.00003 0.00005 2.12766 A8 2.13632 0.00000 -0.00003 -0.00003 -0.00006 2.13626 A9 2.01881 0.00000 0.00002 -0.00001 0.00001 2.01882 A10 1.97854 0.00000 0.00004 0.00003 0.00006 1.97860 A11 1.92576 0.00000 -0.00006 0.00006 0.00000 1.92576 A12 1.88445 0.00000 0.00010 -0.00002 0.00008 1.88453 A13 1.90978 0.00000 -0.00009 -0.00003 -0.00012 1.90967 A14 1.91234 0.00000 -0.00005 -0.00003 -0.00008 1.91226 A15 1.84828 0.00000 0.00007 -0.00002 0.00005 1.84833 A16 1.97854 0.00000 0.00004 0.00003 0.00007 1.97860 A17 1.91234 0.00000 -0.00005 -0.00003 -0.00008 1.91226 A18 1.90978 0.00000 -0.00009 -0.00003 -0.00012 1.90967 A19 1.88445 0.00000 0.00010 -0.00002 0.00008 1.88453 A20 1.92576 0.00000 -0.00006 0.00006 0.00000 1.92576 A21 1.84828 0.00000 0.00007 -0.00002 0.00005 1.84833 A22 2.12761 0.00000 0.00002 0.00003 0.00005 2.12766 A23 2.13632 0.00000 -0.00003 -0.00003 -0.00006 2.13626 A24 2.01881 0.00000 0.00002 -0.00001 0.00001 2.01882 D1 -0.18611 0.00000 0.00019 -0.00007 0.00012 -0.18599 D2 2.95307 0.00000 0.00014 -0.00004 0.00010 2.95318 D3 2.95308 0.00000 0.00014 -0.00004 0.00010 2.95318 D4 -0.19092 -0.00001 0.00008 -0.00001 0.00008 -0.19085 D5 -0.02738 0.00000 -0.00005 0.00010 0.00005 -0.02733 D6 -3.13555 0.00000 -0.00006 0.00004 -0.00001 -3.13556 D7 3.11675 0.00000 0.00001 0.00007 0.00008 3.11683 D8 0.00858 0.00000 0.00000 0.00001 0.00001 0.00859 D9 -0.02738 0.00000 -0.00005 0.00010 0.00006 -0.02733 D10 -3.13555 0.00000 -0.00005 0.00004 -0.00001 -3.13556 D11 3.11676 0.00000 0.00001 0.00007 0.00007 3.11683 D12 0.00859 0.00000 0.00000 0.00001 0.00001 0.00860 D13 0.40919 0.00000 -0.00025 -0.00016 -0.00042 0.40877 D14 2.55806 0.00000 -0.00039 -0.00013 -0.00052 2.55754 D15 -1.71276 0.00000 -0.00029 -0.00013 -0.00042 -1.71318 D16 -2.76371 0.00000 -0.00025 -0.00011 -0.00036 -2.76407 D17 -0.61484 0.00000 -0.00038 -0.00008 -0.00046 -0.61530 D18 1.39752 0.00000 -0.00028 -0.00008 -0.00036 1.39717 D19 -0.57047 0.00000 0.00038 0.00018 0.00056 -0.56992 D20 1.53578 0.00000 0.00049 0.00015 0.00065 1.53642 D21 -2.72812 0.00000 0.00050 0.00010 0.00059 -2.72752 D22 -2.72812 0.00000 0.00050 0.00010 0.00059 -2.72752 D23 -0.62187 0.00000 0.00061 0.00007 0.00069 -0.62118 D24 1.39743 0.00000 0.00061 0.00002 0.00063 1.39806 D25 1.53578 0.00000 0.00049 0.00015 0.00065 1.53642 D26 -2.64116 0.00000 0.00061 0.00013 0.00074 -2.64042 D27 -0.62187 0.00000 0.00061 0.00007 0.00069 -0.62118 D28 0.40919 0.00000 -0.00025 -0.00017 -0.00042 0.40877 D29 -2.76371 0.00000 -0.00025 -0.00011 -0.00036 -2.76407 D30 -1.71276 0.00000 -0.00028 -0.00013 -0.00042 -1.71318 D31 1.39752 0.00000 -0.00028 -0.00008 -0.00036 1.39717 D32 2.55806 0.00000 -0.00039 -0.00014 -0.00052 2.55754 D33 -0.61484 0.00000 -0.00038 -0.00008 -0.00046 -0.61530 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-2.562534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5019 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0869 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5404 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1073 -DE/DX = 0.0 ! ! R10 R(4,14) 1.112 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5019 -DE/DX = 0.0 ! ! R12 R(5,11) 1.112 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6061 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9921 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.4016 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6062 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9921 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.4016 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9032 -DE/DX = 0.0 ! ! A8 A(2,3,9) 122.4022 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.6692 -DE/DX = 0.0 ! ! A10 A(3,4,5) 113.3618 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3377 -DE/DX = 0.0 ! ! A12 A(3,4,14) 107.9708 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.4225 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.5689 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.8986 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.3617 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.5689 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.4225 -DE/DX = 0.0 ! ! A19 A(6,5,11) 107.9708 -DE/DX = 0.0 ! ! A20 A(6,5,13) 110.3377 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.8987 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.9032 -DE/DX = 0.0 ! ! A23 A(1,6,12) 122.4022 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.6692 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.6632 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.1987 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.199 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -10.9391 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.5687 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.6537 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 178.5768 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.4917 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.5688 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.6536 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 178.577 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.4921 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 23.4448 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 146.5662 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -98.1338 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) -158.3492 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -35.2278 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 80.0722 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -32.6857 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 87.9935 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -156.3096 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -156.3095 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.6303 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0667 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 87.9935 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -151.3272 -DE/DX = 0.0 ! ! D27 D(14,4,5,13) -35.6303 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) 23.4446 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) -158.3492 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -98.1339 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 80.0723 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 146.566 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -35.2278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428429 -0.531805 -0.112032 2 6 0 1.875775 -0.531695 0.112686 3 6 0 2.567601 0.618569 0.110620 4 6 0 1.907298 1.941477 -0.153302 5 6 0 0.397093 1.941756 0.150352 6 6 0 -0.263310 0.618514 -0.111641 7 1 0 -0.045039 -1.496261 -0.278278 8 1 0 2.349170 -1.495944 0.280342 9 1 0 3.642403 0.652054 0.268678 10 1 0 2.400707 2.741431 0.432047 11 1 0 0.232062 2.201989 1.218825 12 1 0 -1.338110 0.651849 -0.269748 13 1 0 -0.096256 2.740893 -0.436162 14 1 0 2.072348 2.200140 -1.222153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464687 0.000000 3 C 2.439055 1.342287 0.000000 4 C 2.881992 2.487635 1.501912 0.000000 5 C 2.487635 2.881993 2.542343 1.540430 0.000000 6 C 1.342287 2.439054 2.839622 2.542342 1.501913 7 H 1.087192 2.184666 3.383731 3.955412 3.492730 8 H 2.184666 1.087192 2.132529 3.492730 3.955412 9 H 3.446170 2.132269 1.086878 2.202559 3.494191 10 H 3.860048 3.330300 2.153534 1.107254 2.175615 11 H 3.046862 3.376146 3.031514 2.181058 1.112021 12 H 2.132269 3.446170 3.924329 3.494190 2.202560 13 H 3.330301 3.860048 3.449545 2.175615 1.107254 14 H 3.376146 3.046860 2.126717 1.112021 2.181058 6 7 8 9 10 6 C 0.000000 7 H 2.132529 0.000000 8 H 3.383730 2.458515 0.000000 9 H 3.924329 4.302517 2.507286 0.000000 10 H 3.449545 4.944114 4.240402 2.435978 0.000000 11 H 2.126717 3.999394 4.363210 3.864647 2.369185 12 H 1.086878 2.507286 4.302516 5.009531 4.340232 13 H 2.153535 4.240403 4.944114 4.340232 2.643598 14 H 3.031514 4.363211 3.999394 2.661619 1.771212 11 12 13 14 11 H 0.000000 12 H 2.661620 0.000000 13 H 1.771212 2.435979 0.000000 14 H 3.056965 3.864648 2.369186 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 1.271229 0.727909 0.080469 2 6 0 1.271228 -0.727910 -0.080468 3 6 0 0.120936 -1.418970 -0.048861 4 6 0 -1.202139 -0.747706 0.184843 5 6 0 -1.202139 0.747707 -0.184843 6 6 0 0.120938 1.418970 0.048860 7 1 0 2.235582 1.208216 0.226466 8 1 0 2.235580 -1.208217 -0.226469 9 1 0 0.087525 -2.499677 -0.159588 10 1 0 -2.001684 -1.266341 -0.378856 11 1 0 -1.461586 0.865655 -1.259722 12 1 0 0.087527 2.499677 0.159588 13 1 0 -2.001684 1.266342 0.378856 14 1 0 -1.461586 -0.865655 1.259722 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0836549 5.0086374 2.6464672 ********************************************************************** 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 -- -1.07518 -0.95093 -0.94713 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60672 -0.55673 -0.53172 -0.51210 Alpha occ. eigenvalues -- -0.48652 -0.46497 -0.42931 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32410 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14677 0.15496 0.17006 Alpha virt. eigenvalues -- 0.18073 0.20115 0.21097 0.21258 0.22117 Alpha virt. eigenvalues -- 0.22423 0.22950 0.23262 0.23622 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166910 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130148 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257079 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858552 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866052 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865050 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856209 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866052 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865050 0.000000 14 H 0.000000 0.856209 Mulliken charges: 1 1 C -0.166910 2 C -0.166910 3 C -0.130148 4 C -0.257079 5 C -0.257079 6 C -0.130148 7 H 0.141448 8 H 0.141448 9 H 0.133948 10 H 0.134950 11 H 0.143791 12 H 0.133948 13 H 0.134950 14 H 0.143791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025461 2 C -0.025461 3 C 0.003800 4 C 0.021662 5 C 0.021662 6 C 0.003800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7499 Y= 0.0000 Z= 0.0000 Tot= 0.7499 N-N= 1.329125445967D+02 E-N=-2.262894489112D+02 KE=-1.967734309173D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H8|VRT114|22-Nov-2016|0 ||# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,0.4284291268,-0.5318048796,-0.1120316159|C,1.875774 9201,-0.5316953838,0.1126856683|C,2.5676005253,0.6185689859,0.11062019 74|C,1.9072976262,1.9414771436,-0.1533021121|C,0.3970925611,1.94175584 39,0.1503524595|C,-0.2633098652,0.6185135896,-0.1116408829|H,-0.045039 4436,-1.4962608728,-0.278278253|H,2.3491697157,-1.4959436482,0.2803415 74|H,3.642402758,0.6520544463,0.2686777396|H,2.4007069374,2.7414305603 ,0.4320467441|H,0.2320620142,2.2019885144,1.2188253196|H,-1.3381095856 ,0.6518494685,-0.2697478371|H,-0.0962561551,2.740892657,-0.4361616615| H,2.0723482645,2.2001396849,-1.2221530301||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0310462|RMSD=6.962e-009|RMSF=2.926e-005|Dipole=0.0000109, 0.2950292,-0.000214|PG=C01 [X(C6H8)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 13:02:05 2016.