Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4452. 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 30-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexa diene_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ cyclohexadiene_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.11905 -0.01984 0. C 1.51421 -0.01984 0. C 0.11927 2.39634 -0.00168 C -0.57833 1.18813 -0.00068 H -0.43071 -0.97216 0.00045 H 2.06372 -0.97235 0.00132 H -0.43086 3.34862 -0.00263 H -1.67794 1.18832 -0.00086 C 2.21175 1.18791 0. H 2.83026 1.18705 -0.87312 H 2.82876 1.18809 0.87418 C 1.51409 2.39642 -0.0012 H 1.82311 2.93082 -0.87517 H 1.82243 2.93225 0.87213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,9) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,12) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0106 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,12) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(2,9,10) 106.7627 estimate D2E/DX2 ! ! A14 A(2,9,11) 106.7711 estimate D2E/DX2 ! ! A15 A(2,9,12) 119.9942 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7977 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7892 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.994 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7712 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.7669 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7893 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7936 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -121.5469 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 121.429 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0568 estimate D2E/DX2 ! ! D12 D(6,2,9,10) 58.5323 estimate D2E/DX2 ! ! D13 D(6,2,9,11) -58.4919 estimate D2E/DX2 ! ! D14 D(6,2,9,12) -179.9777 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(12,3,4,8) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,12,9) 0.0131 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 121.4989 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -121.4748 estimate D2E/DX2 ! ! D22 D(7,3,12,9) -179.9995 estimate D2E/DX2 ! ! D23 D(7,3,12,13) -58.5137 estimate D2E/DX2 ! ! D24 D(7,3,12,14) 58.5125 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0341 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -121.4428 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 121.5089 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 121.5069 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.03 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -117.0183 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -121.4428 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.0802 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.032 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119048 -0.019841 0.000000 2 6 0 1.514208 -0.019841 0.000000 3 6 0 0.119267 2.396341 -0.001678 4 6 0 -0.578334 1.188135 -0.000682 5 1 0 -0.430711 -0.972158 0.000450 6 1 0 2.063716 -0.972354 0.001315 7 1 0 -0.430855 3.348622 -0.002631 8 1 0 -1.677938 1.188318 -0.000862 9 6 0 2.211746 1.187910 0.000000 10 1 0 2.830261 1.187054 -0.873120 11 1 0 2.828760 1.188095 0.874182 12 6 0 1.514092 2.396419 -0.001199 13 1 0 1.823111 2.930819 -0.875169 14 1 0 1.822434 2.932251 0.872133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165414 1.099655 3.889601 3.412938 2.494427 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.416205 1.394712 2.416356 2.790080 3.412986 10 H 3.093479 1.987695 3.093748 3.518475 4.007401 11 H 3.092870 1.987800 3.093273 3.517624 4.006776 12 C 2.790065 2.416260 1.394825 2.416236 3.889675 13 H 3.517975 3.093176 1.987898 3.093318 4.591259 14 H 3.518094 3.093617 1.987844 3.093127 4.591395 6 7 8 9 10 6 H 0.000000 7 H 4.989362 0.000000 8 H 4.320704 2.494420 0.000000 9 C 2.165330 3.413506 3.889684 0.000000 10 H 2.452605 4.008117 4.591807 1.070000 0.000000 11 H 2.452494 4.007713 4.590864 1.070000 1.747303 12 C 3.413316 2.165528 3.412999 1.395427 1.988746 13 H 4.007603 2.452803 4.007252 1.988641 2.013721 14 H 4.007803 2.452731 4.006997 1.988695 2.665959 11 12 13 14 11 H 0.000000 12 C 1.988640 0.000000 13 H 2.666204 1.070000 0.000000 14 H 2.013648 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267888 0.698320 -0.000027 2 6 0 0.059122 1.394994 -0.000375 3 6 0 0.061176 -1.394951 -0.000176 4 6 0 1.268896 -0.696508 0.000229 5 1 0 2.219739 1.248885 -0.000043 6 1 0 0.058666 2.494649 0.000200 7 1 0 0.062279 -2.494711 -0.000390 8 1 0 2.221502 -1.245755 0.000323 9 6 0 -1.148317 0.696915 0.000215 10 1 0 -1.683858 1.005925 -0.873059 11 1 0 -1.682903 1.005449 0.874243 12 6 0 -1.147339 -0.698512 -0.000045 13 1 0 -1.682014 -1.007795 -0.873753 14 1 0 -1.681967 -1.008198 0.873549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4398438 5.3366836 2.7852495 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0748265201 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.23D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953833. 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(RHF) = -230.476451506 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17092 -11.17071 -11.16520 -11.16465 -11.14343 Alpha occ. eigenvalues -- -11.14298 -1.16652 -1.03173 -1.01879 -0.84166 Alpha occ. eigenvalues -- -0.82146 -0.69844 -0.67020 -0.63457 -0.61501 Alpha occ. eigenvalues -- -0.57087 -0.55594 -0.51660 -0.47180 -0.46033 Alpha occ. eigenvalues -- -0.42220 -0.26249 Alpha virt. eigenvalues -- 0.11588 0.24841 0.28884 0.29410 0.29541 Alpha virt. eigenvalues -- 0.32400 0.36265 0.37189 0.38911 0.44037 Alpha virt. eigenvalues -- 0.46689 0.47881 0.52707 0.52718 0.76175 Alpha virt. eigenvalues -- 0.81152 0.87629 0.91149 0.94853 1.01745 Alpha virt. eigenvalues -- 1.02766 1.07028 1.08046 1.08824 1.10263 Alpha virt. eigenvalues -- 1.10715 1.14610 1.18108 1.18767 1.26999 Alpha virt. eigenvalues -- 1.29755 1.32747 1.33791 1.35157 1.39964 Alpha virt. eigenvalues -- 1.40894 1.42390 1.45249 1.47715 1.58624 Alpha virt. eigenvalues -- 1.62626 1.69162 1.73652 1.86750 1.98888 Alpha virt. eigenvalues -- 2.25200 2.32893 3.09344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250538 0.578446 -0.109647 0.310259 0.398039 -0.030876 2 C 0.578446 5.310157 -0.012021 -0.109655 -0.029064 0.404037 3 C -0.109647 -0.012021 5.310107 0.578416 0.002204 -0.000175 4 C 0.310259 -0.109655 0.578416 5.250571 -0.035104 0.002309 5 H 0.398039 -0.029064 0.002204 -0.035104 0.439217 -0.001364 6 H -0.030876 0.404037 -0.000175 0.002309 -0.001364 0.443569 7 H 0.002308 -0.000175 0.404021 -0.030874 -0.000030 0.000002 8 H -0.035096 0.002203 -0.029072 0.398038 -0.001402 -0.000030 9 C -0.113022 0.223878 -0.073881 0.004728 0.002404 -0.042402 10 H 0.002612 -0.067600 0.006913 -0.000344 -0.000061 -0.002109 11 H 0.002592 -0.067586 0.006914 -0.000340 -0.000061 -0.002102 12 C 0.004725 -0.073892 0.223960 -0.113027 0.000040 0.003325 13 H -0.000340 0.006913 -0.067563 0.002603 0.000001 -0.000068 14 H -0.000342 0.006916 -0.067581 0.002599 0.000001 -0.000068 7 8 9 10 11 12 1 C 0.002308 -0.035096 -0.113022 0.002612 0.002592 0.004725 2 C -0.000175 0.002203 0.223878 -0.067600 -0.067586 -0.073892 3 C 0.404021 -0.029072 -0.073881 0.006913 0.006914 0.223960 4 C -0.030874 0.398038 0.004728 -0.000344 -0.000340 -0.113027 5 H -0.000030 -0.001402 0.002404 -0.000061 -0.000061 0.000040 6 H 0.000002 -0.000030 -0.042402 -0.002109 -0.002102 0.003325 7 H 0.443585 -0.001364 0.003323 -0.000068 -0.000068 -0.042384 8 H -0.001364 0.439217 0.000040 0.000001 0.000001 0.002404 9 C 0.003323 0.000040 5.662606 0.412106 0.412100 0.136059 10 H -0.000068 0.000001 0.412106 0.510104 -0.021328 -0.066803 11 H -0.000068 0.000001 0.412100 -0.021328 0.510105 -0.066820 12 C -0.042384 0.002404 0.136059 -0.066803 -0.066820 5.662477 13 H -0.002103 -0.000061 -0.066827 -0.015252 0.003876 0.412072 14 H -0.002104 -0.000061 -0.066809 0.003866 -0.015255 0.412120 13 14 1 C -0.000340 -0.000342 2 C 0.006913 0.006916 3 C -0.067563 -0.067581 4 C 0.002603 0.002599 5 H 0.000001 0.000001 6 H -0.000068 -0.000068 7 H -0.002103 -0.002104 8 H -0.000061 -0.000061 9 C -0.066827 -0.066809 10 H -0.015252 0.003866 11 H 0.003876 -0.015255 12 C 0.412072 0.412120 13 H 0.510132 -0.021328 14 H -0.021328 0.510075 Mulliken charges: 1 1 C -0.260195 2 C -0.172559 3 C -0.172595 4 C -0.260180 5 H 0.225178 6 H 0.225951 7 H 0.225931 8 H 0.225180 9 C -0.494303 10 H 0.237962 11 H 0.237970 12 C -0.494255 13 H 0.237945 14 H 0.237970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035017 2 C 0.053392 3 C 0.053335 4 C -0.035000 9 C -0.018371 12 C -0.018340 Electronic spatial extent (au): = 489.2574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7438 Y= -0.0003 Z= 0.0008 Tot= 0.7438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1705 YY= -35.0124 ZZ= -40.0754 XY= -0.0005 XZ= 0.0004 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5823 YY= 1.7403 ZZ= -3.3226 XY= -0.0005 XZ= 0.0004 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1629 YYY= 0.0003 ZZZ= 0.0031 XYY= 0.0823 XXY= 0.0041 XXZ= 0.0009 XZZ= -5.6612 YZZ= -0.0033 YYZ= 0.0020 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.8570 YYYY= -276.1730 ZZZZ= -54.0435 XXXY= 0.0052 XXXZ= 0.0046 YYYX= -0.0166 YYYZ= 0.0123 ZZZX= -0.0016 ZZZY= 0.0038 XXYY= -100.4025 XXZZ= -61.3433 YYZZ= -65.2068 XXYZ= -0.0041 YYXZ= 0.0009 ZZXY= 0.0035 N-N= 2.250748265201D+02 E-N=-9.864822895992D+02 KE= 2.308127491795D+02 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 0.087660475 -0.068950365 0.000028838 2 6 -0.122774755 -0.087690079 0.000138024 3 6 -0.137228956 -0.062406573 0.000058841 4 6 -0.015890012 0.110399213 -0.000137092 5 1 0.010123344 0.016392330 -0.000004366 6 1 -0.009535457 0.016660988 -0.000072157 7 1 0.009696003 -0.016649308 0.000022972 8 1 0.019252634 0.000556736 0.000003753 9 6 0.092753856 -0.038976157 0.000076112 10 1 0.021245095 -0.005929292 -0.003780636 11 1 0.021229903 -0.005970652 0.003832346 12 6 0.012552669 0.099825989 -0.000127947 13 1 0.005452479 0.021370430 -0.003824475 14 1 0.005462721 0.021366739 0.003785787 ------------------------------------------------------------------- Cartesian Forces: Max 0.137228956 RMS 0.047333501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138584595 RMS 0.028393693 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04424 0.04674 0.06617 Eigenvalues --- 0.06826 0.10961 0.10965 0.11004 0.13218 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22187 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42169 0.42239 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.07692569D-01 EMin= 2.15138221D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.05441855 RMS(Int)= 0.00088722 Iteration 2 RMS(Cart)= 0.00109675 RMS(Int)= 0.00028421 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00028421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.06636 0.00000 -0.08019 -0.08040 2.55607 R2 2.63584 0.06286 0.00000 0.06598 0.06557 2.70141 R3 2.07796 -0.01926 0.00000 -0.02866 -0.02866 2.04930 R4 2.07805 -0.01920 0.00000 -0.02857 -0.02857 2.04947 R5 2.63562 0.09286 0.00000 0.11072 0.11091 2.74654 R6 2.63643 -0.06634 0.00000 -0.08016 -0.08037 2.55606 R7 2.07825 -0.01927 0.00000 -0.02869 -0.02869 2.04956 R8 2.63584 0.09275 0.00000 0.11063 0.11082 2.74666 R9 2.07795 -0.01925 0.00000 -0.02865 -0.02865 2.04930 R10 2.02201 0.01537 0.00000 0.02121 0.02121 2.04321 R11 2.02201 0.01537 0.00000 0.02121 0.02121 2.04322 R12 2.63697 0.13858 0.00000 0.16730 0.16771 2.80469 R13 2.02201 0.01537 0.00000 0.02121 0.02121 2.04321 R14 2.02201 0.01536 0.00000 0.02120 0.02120 2.04320 A1 2.09437 0.01810 0.00000 0.01730 0.01653 2.11090 A2 2.09435 -0.00964 0.00000 -0.01012 -0.00974 2.08461 A3 2.09447 -0.00845 0.00000 -0.00718 -0.00680 2.08767 A4 2.09406 -0.00755 0.00000 -0.01452 -0.01444 2.07962 A5 2.09455 0.01523 0.00000 0.02938 0.02922 2.12377 A6 2.09458 -0.00768 0.00000 -0.01486 -0.01478 2.07980 A7 2.09411 -0.00756 0.00000 -0.01453 -0.01445 2.07966 A8 2.09448 0.01526 0.00000 0.02941 0.02925 2.12373 A9 2.09459 -0.00770 0.00000 -0.01488 -0.01480 2.07979 A10 2.09440 0.01810 0.00000 0.01729 0.01653 2.11092 A11 2.09453 -0.00847 0.00000 -0.00721 -0.00683 2.08771 A12 2.09426 -0.00963 0.00000 -0.01009 -0.00970 2.08455 A13 1.86336 0.00713 0.00000 0.00627 0.00654 1.86990 A14 1.86351 0.00709 0.00000 0.00614 0.00641 1.86992 A15 2.09429 -0.03334 0.00000 -0.04668 -0.04576 2.04853 A16 1.91063 -0.01334 0.00000 -0.03636 -0.03679 1.87385 A17 1.86397 0.01597 0.00000 0.03362 0.03338 1.89735 A18 1.86382 0.01601 0.00000 0.03372 0.03348 1.89730 A19 2.09429 -0.03334 0.00000 -0.04670 -0.04577 2.04852 A20 1.86351 0.00709 0.00000 0.00617 0.00644 1.86995 A21 1.86343 0.00711 0.00000 0.00620 0.00647 1.86990 A22 1.86382 0.01601 0.00000 0.03374 0.03350 1.89732 A23 1.86390 0.01598 0.00000 0.03366 0.03342 1.89732 A24 1.91063 -0.01334 0.00000 -0.03636 -0.03679 1.87385 D1 3.14078 0.00004 0.00000 0.00013 0.00013 3.14091 D2 0.00056 0.00001 0.00000 -0.00002 -0.00002 0.00054 D3 -0.00091 0.00003 0.00000 0.00011 0.00011 -0.00080 D4 -3.14112 0.00000 0.00000 -0.00005 -0.00005 -3.14117 D5 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D6 3.14140 0.00000 0.00000 0.00001 0.00002 3.14142 D7 -3.14124 0.00001 0.00000 0.00000 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00006 D9 -2.12139 -0.00418 0.00000 -0.01786 -0.01798 -2.13938 D10 2.11934 0.00422 0.00000 0.01801 0.01814 2.13748 D11 -0.00099 0.00002 0.00000 0.00007 0.00007 -0.00093 D12 1.02158 -0.00421 0.00000 -0.01801 -0.01814 1.00344 D13 -1.02088 0.00419 0.00000 0.01786 0.01798 -1.00289 D14 -3.14120 -0.00001 0.00000 -0.00009 -0.00009 -3.14129 D15 3.14116 0.00000 0.00000 0.00003 0.00004 3.14119 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D17 -0.00066 0.00001 0.00000 0.00008 0.00009 -0.00057 D18 3.14138 0.00001 0.00000 0.00004 0.00004 3.14143 D19 0.00023 -0.00002 0.00000 -0.00008 -0.00008 0.00015 D20 2.12056 0.00419 0.00000 0.01790 0.01802 2.13858 D21 -2.12014 -0.00422 0.00000 -0.01799 -0.01812 -2.13825 D22 -3.14158 -0.00001 0.00000 -0.00003 -0.00003 3.14157 D23 -1.02126 0.00421 0.00000 0.01795 0.01808 -1.00318 D24 1.02124 -0.00420 0.00000 -0.01794 -0.01807 1.00317 D25 0.00060 -0.00001 0.00000 -0.00002 -0.00002 0.00058 D26 -2.11958 0.00017 0.00000 -0.00442 -0.00418 -2.12376 D27 2.12073 -0.00019 0.00000 0.00436 0.00412 2.12485 D28 2.12070 -0.00017 0.00000 0.00442 0.00419 2.12488 D29 0.00052 0.00001 0.00000 0.00003 0.00003 0.00055 D30 -2.04235 -0.00036 0.00000 0.00880 0.00832 -2.03403 D31 -2.11958 0.00019 0.00000 -0.00437 -0.00414 -2.12371 D32 2.04344 0.00037 0.00000 -0.00877 -0.00830 2.03514 D33 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 Item Value Threshold Converged? Maximum Force 0.138585 0.000450 NO RMS Force 0.028394 0.000300 NO Maximum Displacement 0.171592 0.001800 NO RMS Displacement 0.054164 0.001200 NO Predicted change in Energy=-5.266870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128936 -0.034163 0.000022 2 6 0 1.481364 -0.056539 0.000079 3 6 0 0.071109 2.386255 -0.001665 4 6 0 -0.585783 1.203869 -0.000725 5 1 0 -0.419620 -0.969632 0.000443 6 1 0 1.993955 -1.012293 0.001303 7 1 0 -0.500241 3.308141 -0.002594 8 1 0 -1.670200 1.196658 -0.000921 9 6 0 2.265072 1.167466 0.000058 10 1 0 2.905416 1.135759 -0.870571 11 1 0 2.903956 1.136745 0.871795 12 6 0 1.523051 2.452839 -0.001252 13 1 0 1.816196 3.021622 -0.872799 14 1 0 1.815589 3.023041 0.869565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352614 0.000000 3 C 2.421110 2.820650 0.000000 4 C 1.429527 2.421100 1.352607 0.000000 5 H 1.084443 2.108905 3.391578 2.179844 0.000000 6 H 2.105952 1.084534 3.904801 3.400944 2.413952 7 H 3.401010 3.904848 1.084581 2.106011 4.278534 8 H 2.179865 3.391587 2.108862 1.084441 2.501352 9 C 2.450916 1.453405 2.509765 2.851087 3.431437 10 H 3.136159 2.051227 3.217457 3.598575 4.030782 11 H 3.135563 2.051240 3.217022 3.597788 4.030166 12 C 2.851094 2.509725 1.453467 2.450940 3.935388 13 H 3.598123 3.217002 2.051315 3.135959 4.657417 14 H 3.598250 3.217379 2.051280 3.135822 4.657572 6 7 8 9 10 6 H 0.000000 7 H 4.988705 0.000000 8 H 4.278492 2.413953 0.000000 9 C 2.196555 3.497063 3.935380 0.000000 10 H 2.490994 4.131722 4.657925 1.081222 0.000000 11 H 2.490828 4.131352 4.657051 1.081223 1.742367 12 C 3.496983 2.196646 3.431448 1.484176 2.097939 13 H 4.131358 2.491030 4.030586 2.097918 2.177816 14 H 4.131539 2.490986 4.030403 2.097912 2.788840 11 12 13 14 11 H 0.000000 12 C 2.097907 0.000000 13 H 2.789191 1.081223 0.000000 14 H 2.177765 1.081217 1.742364 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 1.264529 0.715326 -0.000026 2 6 0 0.104145 1.410360 -0.000347 3 6 0 0.105422 -1.410290 -0.000136 4 6 0 1.265166 -0.714200 0.000218 5 1 0 2.207069 1.251642 -0.000060 6 1 0 0.137583 2.494379 0.000122 7 1 0 0.139805 -2.494326 -0.000316 8 1 0 2.208162 -1.249710 0.000310 9 6 0 -1.186247 0.741572 0.000210 10 1 0 -1.725192 1.088341 -0.870611 11 1 0 -1.724265 1.087965 0.871756 12 6 0 -1.185609 -0.742604 -0.000070 13 1 0 -1.723783 -1.089475 -0.871329 14 1 0 -1.723811 -1.089800 0.871035 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2236819 5.1960965 2.6897636 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6490093355 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.65D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000005 0.000135 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953437. 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(RHF) = -230.526059241 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0003 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 0.044480455 -0.035191006 0.000008786 2 6 -0.063266754 -0.035809810 0.000108920 3 6 -0.062606172 -0.036847789 0.000049158 4 6 -0.008241827 0.056124100 -0.000089949 5 1 0.002976090 0.008224671 0.000001313 6 1 -0.001343105 0.008549663 -0.000054471 7 1 0.006748284 -0.005468556 0.000012914 8 1 0.008608362 -0.001543025 0.000004079 9 6 0.040824225 -0.013421381 0.000014296 10 1 0.007988509 -0.000501742 -0.000402338 11 1 0.007980957 -0.000520840 0.000421667 12 6 0.008758500 0.042063457 -0.000063200 13 1 0.003543984 0.007170366 -0.000418567 14 1 0.003548491 0.007171892 0.000407393 ------------------------------------------------------------------- Cartesian Forces: Max 0.063266754 RMS 0.022493361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049503802 RMS 0.011972172 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= -4.96D-02 DEPred=-5.27D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1370D-01 Trust test= 9.42D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04533 0.04756 0.06577 Eigenvalues --- 0.06884 0.10717 0.10745 0.10986 0.12988 Eigenvalues --- 0.15944 0.16000 0.16000 0.16001 0.22000 Eigenvalues --- 0.22026 0.22067 0.33712 0.33720 0.33726 Eigenvalues --- 0.33802 0.37230 0.37230 0.37230 0.37371 Eigenvalues --- 0.42254 0.43548 0.44203 0.46461 0.46474 Eigenvalues --- 0.51100 RFO step: Lambda=-3.32707758D-03 EMin= 2.15147886D-02 Quartic linear search produced a step of 0.89524. Iteration 1 RMS(Cart)= 0.04228078 RMS(Int)= 0.00087285 Iteration 2 RMS(Cart)= 0.00090402 RMS(Int)= 0.00051571 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55607 -0.03258 -0.07198 -0.02157 -0.09401 2.46206 R2 2.70141 0.02979 0.05870 0.01708 0.07489 2.77631 R3 2.04930 -0.00860 -0.02566 -0.00549 -0.03115 2.01815 R4 2.04947 -0.00817 -0.02558 -0.00323 -0.02881 2.02066 R5 2.74654 0.04122 0.09930 0.01270 0.11237 2.85891 R6 2.55606 -0.03257 -0.07195 -0.02157 -0.09398 2.46207 R7 2.04956 -0.00820 -0.02568 -0.00327 -0.02895 2.02061 R8 2.74666 0.04118 0.09921 0.01272 0.11230 2.85895 R9 2.04930 -0.00860 -0.02565 -0.00549 -0.03114 2.01815 R10 2.04321 0.00507 0.01898 -0.00543 0.01355 2.05676 R11 2.04322 0.00507 0.01899 -0.00543 0.01355 2.05677 R12 2.80469 0.04950 0.15014 -0.02997 0.12106 2.92575 R13 2.04321 0.00507 0.01899 -0.00543 0.01355 2.05677 R14 2.04320 0.00507 0.01898 -0.00542 0.01356 2.05676 A1 2.11090 0.00577 0.01480 -0.01001 0.00319 2.11409 A2 2.08461 -0.00125 -0.00872 0.02638 0.01846 2.10307 A3 2.08767 -0.00452 -0.00609 -0.01637 -0.02166 2.06602 A4 2.07962 -0.00093 -0.01293 0.02552 0.01277 2.09239 A5 2.12377 0.00771 0.02616 0.01633 0.04213 2.16590 A6 2.07980 -0.00678 -0.01323 -0.04185 -0.05491 2.02489 A7 2.07966 -0.00093 -0.01294 0.02549 0.01273 2.09240 A8 2.12373 0.00772 0.02619 0.01633 0.04216 2.16589 A9 2.07979 -0.00679 -0.01325 -0.04182 -0.05489 2.02490 A10 2.11092 0.00577 0.01480 -0.01004 0.00316 2.11408 A11 2.08771 -0.00453 -0.00611 -0.01639 -0.02170 2.06601 A12 2.08455 -0.00125 -0.00869 0.02643 0.01854 2.10309 A13 1.86990 0.00461 0.00585 0.02733 0.03328 1.90318 A14 1.86992 0.00459 0.00574 0.02716 0.03300 1.90292 A15 2.04853 -0.01349 -0.04097 -0.00632 -0.04533 2.00321 A16 1.87385 -0.00539 -0.03293 -0.01883 -0.05228 1.82157 A17 1.89735 0.00493 0.02988 -0.01512 0.01471 1.91206 A18 1.89730 0.00495 0.02997 -0.01511 0.01480 1.91210 A19 2.04852 -0.01349 -0.04098 -0.00630 -0.04532 2.00320 A20 1.86995 0.00460 0.00576 0.02722 0.03309 1.90304 A21 1.86990 0.00460 0.00579 0.02724 0.03312 1.90303 A22 1.89732 0.00495 0.02999 -0.01508 0.01484 1.91216 A23 1.89732 0.00493 0.02992 -0.01515 0.01470 1.91202 A24 1.87385 -0.00539 -0.03293 -0.01882 -0.05226 1.82158 D1 3.14091 0.00002 0.00012 0.00101 0.00115 -3.14113 D2 0.00054 0.00000 -0.00002 -0.00041 -0.00045 0.00009 D3 -0.00080 0.00002 0.00010 0.00097 0.00109 0.00029 D4 -3.14117 0.00000 -0.00004 -0.00046 -0.00051 3.14150 D5 0.00023 0.00000 -0.00002 -0.00034 -0.00036 -0.00012 D6 3.14142 0.00000 0.00001 0.00018 0.00019 -3.14158 D7 -3.14125 0.00000 0.00000 -0.00030 -0.00030 -3.14155 D8 -0.00006 0.00001 0.00003 0.00021 0.00024 0.00018 D9 -2.13938 -0.00087 -0.01610 0.00289 -0.01315 -2.15253 D10 2.13748 0.00089 0.01624 -0.00175 0.01441 2.15189 D11 -0.00093 0.00001 0.00006 0.00063 0.00068 -0.00025 D12 1.00344 -0.00089 -0.01624 0.00142 -0.01474 0.98870 D13 -1.00289 0.00087 0.01610 -0.00322 0.01282 -0.99007 D14 -3.14129 -0.00002 -0.00008 -0.00084 -0.00091 3.14098 D15 3.14119 0.00001 0.00003 0.00041 0.00044 -3.14155 D16 0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00010 D17 -0.00057 0.00001 0.00008 0.00083 0.00092 0.00035 D18 3.14143 0.00001 0.00004 0.00033 0.00037 -3.14138 D19 0.00015 -0.00001 -0.00007 -0.00057 -0.00064 -0.00050 D20 2.13858 0.00087 0.01614 -0.00286 0.01322 2.15180 D21 -2.13825 -0.00089 -0.01622 0.00179 -0.01436 -2.15261 D22 3.14157 -0.00001 -0.00003 -0.00015 -0.00018 3.14139 D23 -1.00318 0.00088 0.01618 -0.00243 0.01369 -0.98950 D24 1.00317 -0.00088 -0.01617 0.00222 -0.01389 0.98928 D25 0.00058 -0.00001 -0.00002 -0.00015 -0.00016 0.00041 D26 -2.12376 -0.00051 -0.00374 -0.01965 -0.02325 -2.14700 D27 2.12485 0.00049 0.00369 0.01931 0.02286 2.14771 D28 2.12488 0.00050 0.00375 0.01945 0.02306 2.14794 D29 0.00055 0.00000 0.00002 -0.00005 -0.00003 0.00052 D30 -2.03403 0.00100 0.00745 0.03891 0.04608 -1.98795 D31 -2.12371 -0.00050 -0.00370 -0.01953 -0.02309 -2.14680 D32 2.03514 -0.00100 -0.00743 -0.03903 -0.04617 1.98897 D33 0.00056 0.00000 0.00000 -0.00007 -0.00006 0.00049 Item Value Threshold Converged? Maximum Force 0.049504 0.000450 NO RMS Force 0.011972 0.000300 NO Maximum Displacement 0.125963 0.001800 NO RMS Displacement 0.042087 0.001200 NO Predicted change in Energy=-1.102800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128912 -0.057038 0.000152 2 6 0 1.431526 -0.082749 0.000618 3 6 0 0.023522 2.356219 -0.001457 4 6 0 -0.605620 1.215317 -0.001003 5 1 0 -0.431127 -0.966372 0.000443 6 1 0 1.945915 -1.020181 0.001029 7 1 0 -0.531026 3.270437 -0.002259 8 1 0 -1.673151 1.185047 -0.001336 9 6 0 2.304188 1.153062 0.000150 10 1 0 2.971120 1.116543 -0.859190 11 1 0 2.969962 1.117682 0.860439 12 6 0 1.530136 2.493917 -0.001303 13 1 0 1.832383 3.088185 -0.861590 14 1 0 1.832060 3.089698 0.858048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.302868 0.000000 3 C 2.415558 2.816211 0.000000 4 C 1.469158 2.415563 1.302873 0.000000 5 H 1.067957 2.061618 3.353554 2.188657 0.000000 6 H 2.056489 1.069287 3.885316 3.392313 2.377652 7 H 3.392287 3.885290 1.069261 2.056473 4.237987 8 H 2.188654 3.353555 2.061636 1.067960 2.484196 9 C 2.489210 1.512868 2.578570 2.910474 3.460339 10 H 3.192790 2.132585 3.310715 3.679580 4.080783 11 H 3.192433 2.132396 3.310339 3.679185 4.080476 12 C 2.910464 2.578553 1.512893 2.489231 3.977456 13 H 3.679244 3.310425 2.132505 3.192507 4.722924 14 H 3.679489 3.310594 2.132498 3.192734 4.723262 6 7 8 9 10 6 H 0.000000 7 H 4.954256 0.000000 8 H 4.238004 2.377667 0.000000 9 C 2.202577 3.538605 3.977468 0.000000 10 H 2.521232 4.199836 4.723331 1.088392 0.000000 11 H 2.521451 4.199467 4.722890 1.088395 1.719630 12 C 3.538610 2.202584 3.460374 1.548241 2.170153 13 H 4.199485 2.521382 4.080531 2.170229 2.276861 14 H 4.199828 2.521303 4.080776 2.170127 2.853017 11 12 13 14 11 H 0.000000 12 C 2.170189 0.000000 13 H 2.853480 1.088394 0.000000 14 H 2.276768 1.088392 1.719639 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 1.266878 0.734739 0.000004 2 6 0 0.151520 1.408120 0.000009 3 6 0 0.151892 -1.408092 0.000112 4 6 0 1.267079 -0.734419 -0.000015 5 1 0 2.206466 1.242390 -0.000149 6 1 0 0.174576 2.477158 -0.000408 7 1 0 0.175222 -2.477098 0.000135 8 1 0 2.206811 -1.241807 -0.000007 9 6 0 -1.222022 0.773968 0.000106 10 1 0 -1.781453 1.138298 -0.859487 11 1 0 -1.780927 1.138063 0.860143 12 6 0 -1.221832 -0.774273 -0.000150 13 1 0 -1.780703 -1.138563 -0.860126 14 1 0 -1.781087 -1.138705 0.859513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1254447 5.0292268 2.6167838 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3923802722 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.89D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000012 0.000156 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953321. 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(RHF) = -230.538390138 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0009 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 -0.017397338 0.001758119 -0.000024564 2 6 0.021545408 -0.002682109 -0.000041573 3 6 0.008467558 0.019977575 -0.000039770 4 6 -0.007172406 -0.015941765 0.000042079 5 1 -0.002794801 -0.002678094 0.000001564 6 1 0.003267049 -0.003098172 0.000025306 7 1 -0.001058456 0.004395938 -0.000001630 8 1 -0.003714330 -0.001078877 0.000000785 9 6 0.008946813 -0.002617230 0.000023541 10 1 -0.003282927 -0.001425417 -0.000836507 11 1 -0.003273944 -0.001401055 0.000833422 12 6 0.002191220 0.009055768 0.000020414 13 1 -0.002862637 -0.002138581 -0.000835818 14 1 -0.002861210 -0.002126100 0.000832751 ------------------------------------------------------------------- Cartesian Forces: Max 0.021545408 RMS 0.006639827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022474184 RMS 0.004306079 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= -1.23D-02 DEPred=-1.10D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 8.4853D-01 9.5724D-01 Trust test= 1.12D+00 RLast= 3.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04611 0.04802 0.06581 Eigenvalues --- 0.06930 0.10440 0.10497 0.10811 0.12791 Eigenvalues --- 0.15518 0.16000 0.16000 0.16001 0.21927 Eigenvalues --- 0.22000 0.22273 0.33691 0.33715 0.33726 Eigenvalues --- 0.34096 0.36234 0.37230 0.37230 0.37230 Eigenvalues --- 0.37527 0.42239 0.44464 0.46465 0.47019 Eigenvalues --- 0.55112 RFO step: Lambda=-2.20276027D-03 EMin= 2.15160162D-02 Quartic linear search produced a step of -0.13397. Iteration 1 RMS(Cart)= 0.01373808 RMS(Int)= 0.00006595 Iteration 2 RMS(Cart)= 0.00007149 RMS(Int)= 0.00003673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46206 0.02247 0.01259 0.02588 0.03851 2.50057 R2 2.77631 0.00446 -0.01003 0.02169 0.01172 2.78802 R3 2.01815 0.00375 0.00417 0.00421 0.00838 2.02653 R4 2.02066 0.00429 0.00386 0.00596 0.00982 2.03048 R5 2.85891 0.00094 -0.01505 0.02095 0.00587 2.86478 R6 2.46207 0.02247 0.01259 0.02587 0.03850 2.50057 R7 2.02061 0.00431 0.00388 0.00599 0.00987 2.03048 R8 2.85895 0.00093 -0.01504 0.02092 0.00584 2.86480 R9 2.01815 0.00374 0.00417 0.00420 0.00837 2.02653 R10 2.05676 -0.00130 -0.00182 -0.00055 -0.00236 2.05440 R11 2.05677 -0.00130 -0.00182 -0.00054 -0.00235 2.05442 R12 2.92575 0.00956 -0.01622 0.03895 0.02267 2.94842 R13 2.05677 -0.00130 -0.00182 -0.00054 -0.00236 2.05441 R14 2.05676 -0.00130 -0.00182 -0.00054 -0.00236 2.05441 A1 2.11409 0.00017 -0.00043 0.00420 0.00388 2.11798 A2 2.10307 0.00090 -0.00247 0.00622 0.00369 2.10677 A3 2.06602 -0.00107 0.00290 -0.01042 -0.00758 2.05844 A4 2.09239 0.00322 -0.00171 0.01567 0.01395 2.10634 A5 2.16590 -0.00366 -0.00564 -0.00608 -0.01171 2.15419 A6 2.02489 0.00044 0.00736 -0.00959 -0.00224 2.02265 A7 2.09240 0.00322 -0.00171 0.01567 0.01395 2.10635 A8 2.16589 -0.00366 -0.00565 -0.00607 -0.01170 2.15419 A9 2.02490 0.00044 0.00735 -0.00960 -0.00225 2.02265 A10 2.11408 0.00018 -0.00042 0.00421 0.00390 2.11798 A11 2.06601 -0.00107 0.00291 -0.01043 -0.00757 2.05844 A12 2.10309 0.00089 -0.00248 0.00621 0.00368 2.10677 A13 1.90318 -0.00243 -0.00446 -0.01076 -0.01521 1.88797 A14 1.90292 -0.00241 -0.00442 -0.01057 -0.01498 1.88793 A15 2.00321 0.00348 0.00607 0.00186 0.00781 2.01102 A16 1.82157 0.00212 0.00700 0.01217 0.01909 1.84066 A17 1.91206 -0.00044 -0.00197 0.00414 0.00215 1.91421 A18 1.91210 -0.00046 -0.00198 0.00407 0.00207 1.91417 A19 2.00320 0.00349 0.00607 0.00187 0.00782 2.01102 A20 1.90304 -0.00242 -0.00443 -0.01068 -0.01510 1.88793 A21 1.90303 -0.00242 -0.00444 -0.01065 -0.01508 1.88795 A22 1.91216 -0.00046 -0.00199 0.00406 0.00206 1.91422 A23 1.91202 -0.00045 -0.00197 0.00414 0.00216 1.91418 A24 1.82158 0.00212 0.00700 0.01217 0.01909 1.84067 D1 -3.14113 -0.00001 -0.00015 -0.00034 -0.00050 3.14156 D2 0.00009 0.00000 0.00006 -0.00010 -0.00004 0.00005 D3 0.00029 -0.00001 -0.00015 -0.00008 -0.00022 0.00006 D4 3.14150 0.00001 0.00007 0.00016 0.00023 -3.14145 D5 -0.00012 0.00001 0.00005 0.00031 0.00036 0.00024 D6 -3.14158 0.00000 -0.00002 0.00014 0.00011 -3.14147 D7 -3.14155 0.00000 0.00004 0.00005 0.00009 -3.14145 D8 0.00018 -0.00001 -0.00003 -0.00012 -0.00016 0.00003 D9 -2.15253 -0.00003 0.00176 0.00153 0.00330 -2.14923 D10 2.15189 0.00001 -0.00193 -0.00164 -0.00358 2.14830 D11 -0.00025 0.00000 -0.00009 -0.00009 -0.00018 -0.00043 D12 0.98870 -0.00001 0.00197 0.00176 0.00374 0.99244 D13 -0.99007 0.00002 -0.00172 -0.00141 -0.00314 -0.99322 D14 3.14098 0.00001 0.00012 0.00014 0.00026 3.14124 D15 -3.14155 -0.00001 -0.00006 -0.00014 -0.00020 3.14143 D16 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00004 D17 0.00035 -0.00001 -0.00012 -0.00031 -0.00043 -0.00008 D18 -3.14138 0.00000 -0.00005 -0.00013 -0.00018 -3.14156 D19 -0.00050 0.00001 0.00009 0.00011 0.00019 -0.00030 D20 2.15180 0.00002 -0.00177 -0.00154 -0.00333 2.14848 D21 -2.15261 -0.00002 0.00192 0.00163 0.00356 -2.14905 D22 3.14139 0.00000 0.00002 -0.00006 -0.00003 3.14136 D23 -0.98950 0.00001 -0.00183 -0.00171 -0.00355 -0.99305 D24 0.98928 -0.00002 0.00186 0.00146 0.00334 0.99261 D25 0.00041 0.00000 0.00002 0.00009 0.00011 0.00053 D26 -2.14700 0.00103 0.00311 0.00964 0.01278 -2.13422 D27 2.14771 -0.00101 -0.00306 -0.00936 -0.01244 2.13527 D28 2.14794 -0.00102 -0.00309 -0.00951 -0.01262 2.13532 D29 0.00052 0.00000 0.00000 0.00004 0.00004 0.00057 D30 -1.98795 -0.00204 -0.00617 -0.01896 -0.02517 -2.01312 D31 -2.14680 0.00101 0.00309 0.00950 0.01261 -2.13419 D32 1.98897 0.00203 0.00619 0.01905 0.02527 2.01424 D33 0.00049 0.00000 0.00001 0.00005 0.00006 0.00055 Item Value Threshold Converged? Maximum Force 0.022474 0.000450 NO RMS Force 0.004306 0.000300 NO Maximum Displacement 0.056146 0.001800 NO RMS Displacement 0.013746 0.001200 NO Predicted change in Energy=-1.401953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124721 -0.063042 -0.000003 2 6 0 1.447599 -0.094301 0.000457 3 6 0 0.021563 2.375905 -0.001531 4 6 0 -0.612903 1.214686 -0.000893 5 1 0 -0.444551 -0.971862 0.000353 6 1 0 1.973939 -1.031041 0.001137 7 1 0 -0.526423 3.300148 -0.002324 8 1 0 -1.684603 1.176180 -0.001116 9 6 0 2.312344 1.150847 0.000180 10 1 0 2.969863 1.106815 -0.864463 11 1 0 2.968613 1.108032 0.865844 12 6 0 1.532289 2.502086 -0.001304 13 1 0 1.823365 3.091839 -0.866954 14 1 0 1.822984 3.093476 0.863357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323247 0.000000 3 C 2.441128 2.852280 0.000000 4 C 1.475358 2.441131 1.323244 0.000000 5 H 1.072392 2.085748 3.380061 2.193021 0.000000 6 H 2.087254 1.074484 3.926711 3.425646 2.419214 7 H 3.425645 3.926711 1.074484 2.087254 4.272796 8 H 2.193018 3.380061 2.085748 1.072391 2.480285 9 C 2.501843 1.515974 2.597777 2.925944 3.479420 10 H 3.195417 2.123218 3.323810 3.686951 4.089869 11 H 3.195126 2.123201 3.323393 3.686444 4.089587 12 C 2.925941 2.597768 1.515986 2.501848 3.997025 13 H 3.686499 3.323416 2.123207 3.195178 4.733850 14 H 3.686882 3.323768 2.123219 3.195360 4.734287 6 7 8 9 10 6 H 0.000000 7 H 5.001102 0.000000 8 H 4.272792 2.419220 0.000000 9 C 2.207975 3.560632 3.997027 0.000000 10 H 2.512282 4.216398 4.734368 1.087142 0.000000 11 H 2.512515 4.215965 4.733781 1.087151 1.730307 12 C 3.560624 2.207985 3.479428 1.560235 2.181385 13 H 4.215969 2.512465 4.089654 2.181392 2.292331 14 H 4.216380 2.512336 4.089806 2.181366 2.871848 11 12 13 14 11 H 0.000000 12 C 2.181366 0.000000 13 H 2.872224 1.087145 0.000000 14 H 2.292261 1.087146 1.730312 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 1.275229 0.737805 -0.000085 2 6 0 0.145114 1.426153 -0.000081 3 6 0 0.145405 -1.426127 0.000028 4 6 0 1.275379 -0.737553 0.000110 5 1 0 2.222571 1.240367 -0.000140 6 1 0 0.157506 2.500565 -0.000192 7 1 0 0.158007 -2.500537 0.000025 8 1 0 2.222824 -1.239918 0.000215 9 6 0 -1.226258 0.779998 0.000176 10 1 0 -1.773762 1.146175 -0.864711 11 1 0 -1.773212 1.145768 0.865595 12 6 0 -1.226106 -0.780238 -0.000160 13 1 0 -1.773047 -1.146156 -0.865517 14 1 0 -1.773460 -1.146492 0.864794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0288682 4.9908511 2.5821285 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9716301379 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.10D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 0.000015 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953291. 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(RHF) = -230.539560997 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005637640 0.001540240 0.000014880 2 6 -0.005710231 0.000092692 -0.000004895 3 6 -0.002767624 -0.004988534 0.000005894 4 6 0.004151324 0.004108191 -0.000012129 5 1 -0.000094109 -0.000191636 -0.000004771 6 1 -0.000424861 -0.000042304 -0.000000254 7 1 -0.000249146 -0.000346751 0.000004369 8 1 -0.000213438 0.000014772 0.000000483 9 6 0.003141097 -0.001850340 0.000010066 10 1 -0.001394010 0.000436773 -0.000159591 11 1 -0.001396066 0.000431937 0.000155096 12 6 -0.000039581 0.003645039 -0.000007298 13 1 -0.000320318 -0.001425396 -0.000158082 14 1 -0.000320677 -0.001424683 0.000156233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005710231 RMS 0.002006518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006061915 RMS 0.001108670 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-03 DEPred=-1.40D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 1.4270D+00 2.7936D-01 Trust test= 8.35D-01 RLast= 9.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04618 0.04809 0.06405 Eigenvalues --- 0.06570 0.10492 0.10522 0.11111 0.12808 Eigenvalues --- 0.15606 0.16000 0.16000 0.16004 0.21791 Eigenvalues --- 0.21967 0.22000 0.33465 0.33712 0.33720 Eigenvalues --- 0.33726 0.35592 0.37230 0.37230 0.37230 Eigenvalues --- 0.38390 0.42338 0.44613 0.46465 0.46674 Eigenvalues --- 0.69573 RFO step: Lambda=-1.30472254D-04 EMin= 2.15157807D-02 Quartic linear search produced a step of -0.13257. Iteration 1 RMS(Cart)= 0.00342349 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50057 -0.00606 -0.00511 -0.00377 -0.00887 2.49170 R2 2.78802 -0.00106 -0.00155 -0.00009 -0.00164 2.78638 R3 2.02653 0.00021 -0.00111 0.00227 0.00116 2.02768 R4 2.03048 -0.00017 -0.00130 0.00158 0.00027 2.03075 R5 2.86478 -0.00036 -0.00078 0.00105 0.00027 2.86504 R6 2.50057 -0.00606 -0.00510 -0.00376 -0.00887 2.49170 R7 2.03048 -0.00017 -0.00131 0.00159 0.00028 2.03076 R8 2.86480 -0.00037 -0.00077 0.00103 0.00025 2.86505 R9 2.02653 0.00021 -0.00111 0.00227 0.00116 2.02768 R10 2.05440 -0.00073 0.00031 -0.00218 -0.00187 2.05253 R11 2.05442 -0.00074 0.00031 -0.00219 -0.00187 2.05254 R12 2.94842 0.00058 -0.00300 0.00685 0.00384 2.95226 R13 2.05441 -0.00073 0.00031 -0.00218 -0.00187 2.05254 R14 2.05441 -0.00074 0.00031 -0.00219 -0.00188 2.05253 A1 2.11798 0.00095 -0.00051 0.00292 0.00241 2.12039 A2 2.10677 -0.00050 -0.00049 -0.00043 -0.00092 2.10584 A3 2.05844 -0.00045 0.00100 -0.00249 -0.00149 2.05695 A4 2.10634 -0.00027 -0.00185 0.00102 -0.00083 2.10551 A5 2.15419 -0.00026 0.00155 -0.00307 -0.00152 2.15267 A6 2.02265 0.00053 0.00030 0.00205 0.00234 2.02500 A7 2.10635 -0.00027 -0.00185 0.00102 -0.00083 2.10552 A8 2.15419 -0.00026 0.00155 -0.00307 -0.00151 2.15267 A9 2.02265 0.00053 0.00030 0.00205 0.00234 2.02499 A10 2.11798 0.00095 -0.00052 0.00293 0.00242 2.12039 A11 2.05844 -0.00045 0.00100 -0.00249 -0.00149 2.05695 A12 2.10677 -0.00050 -0.00049 -0.00044 -0.00093 2.10584 A13 1.88797 0.00035 0.00202 -0.00250 -0.00049 1.88748 A14 1.88793 0.00035 0.00199 -0.00247 -0.00049 1.88745 A15 2.01102 -0.00069 -0.00104 0.00014 -0.00090 2.01012 A16 1.84066 0.00070 -0.00253 0.01309 0.01057 1.85123 A17 1.91421 -0.00028 -0.00029 -0.00350 -0.00379 1.91042 A18 1.91417 -0.00028 -0.00027 -0.00347 -0.00375 1.91042 A19 2.01102 -0.00069 -0.00104 0.00014 -0.00090 2.01012 A20 1.88793 0.00035 0.00200 -0.00247 -0.00048 1.88746 A21 1.88795 0.00035 0.00200 -0.00248 -0.00048 1.88746 A22 1.91422 -0.00028 -0.00027 -0.00349 -0.00377 1.91045 A23 1.91418 -0.00028 -0.00029 -0.00349 -0.00378 1.91040 A24 1.84067 0.00070 -0.00253 0.01308 0.01057 1.85124 D1 3.14156 0.00000 0.00007 -0.00001 0.00006 -3.14157 D2 0.00005 0.00000 0.00001 0.00005 0.00005 0.00010 D3 0.00006 0.00000 0.00003 -0.00012 -0.00009 -0.00002 D4 -3.14145 0.00000 -0.00003 -0.00006 -0.00009 -3.14154 D5 0.00024 0.00000 -0.00005 -0.00005 -0.00009 0.00014 D6 -3.14147 0.00000 -0.00001 -0.00001 -0.00002 -3.14149 D7 -3.14145 0.00000 -0.00001 0.00006 0.00005 -3.14140 D8 0.00003 0.00000 0.00002 0.00010 0.00012 0.00015 D9 -2.14923 0.00058 -0.00044 0.00636 0.00592 -2.14330 D10 2.14830 -0.00058 0.00048 -0.00641 -0.00593 2.14237 D11 -0.00043 0.00000 0.00002 -0.00005 -0.00002 -0.00045 D12 0.99244 0.00058 -0.00050 0.00642 0.00592 0.99836 D13 -0.99322 -0.00058 0.00042 -0.00635 -0.00593 -0.99915 D14 3.14124 0.00000 -0.00003 0.00001 -0.00003 3.14121 D15 3.14143 0.00000 0.00003 0.00007 0.00010 3.14153 D16 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00002 D17 -0.00008 0.00000 0.00006 0.00005 0.00011 0.00002 D18 -3.14156 0.00000 0.00002 0.00001 0.00003 -3.14153 D19 -0.00030 0.00000 -0.00003 -0.00005 -0.00007 -0.00038 D20 2.14848 -0.00058 0.00044 -0.00644 -0.00599 2.14248 D21 -2.14905 0.00058 -0.00047 0.00633 0.00586 -2.14319 D22 3.14136 0.00000 0.00000 -0.00007 -0.00007 3.14129 D23 -0.99305 -0.00058 0.00047 -0.00646 -0.00599 -0.99903 D24 0.99261 0.00058 -0.00044 0.00631 0.00587 0.99848 D25 0.00053 0.00000 -0.00002 0.00005 0.00003 0.00056 D26 -2.13422 0.00026 -0.00169 0.00594 0.00424 -2.12998 D27 2.13527 -0.00026 0.00165 -0.00585 -0.00420 2.13107 D28 2.13532 -0.00026 0.00167 -0.00589 -0.00421 2.13111 D29 0.00057 0.00000 -0.00001 0.00001 0.00001 0.00057 D30 -2.01312 -0.00052 0.00334 -0.01178 -0.00844 -2.02156 D31 -2.13419 0.00026 -0.00167 0.00592 0.00424 -2.12995 D32 2.01424 0.00052 -0.00335 0.01182 0.00846 2.02270 D33 0.00055 0.00000 -0.00001 0.00002 0.00001 0.00057 Item Value Threshold Converged? Maximum Force 0.006062 0.000450 NO RMS Force 0.001109 0.000300 NO Maximum Displacement 0.009263 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-9.470914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129187 -0.059964 0.000031 2 6 0 1.447292 -0.094295 0.000478 3 6 0 0.021418 2.375636 -0.001515 4 6 0 -0.608001 1.217011 -0.000916 5 1 0 -0.441764 -0.968453 0.000307 6 1 0 1.970661 -1.032864 0.001146 7 1 0 -0.529639 3.298222 -0.002259 8 1 0 -1.680255 1.176888 -0.001143 9 6 0 2.313237 1.150191 0.000193 10 1 0 2.965688 1.108075 -0.867137 11 1 0 2.964446 1.109295 0.868522 12 6 0 1.532164 2.503190 -0.001318 13 1 0 1.822363 3.087579 -0.869656 14 1 0 1.822002 3.089256 0.866005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318552 0.000000 3 C 2.437983 2.851961 0.000000 4 C 1.474488 2.437983 1.318552 0.000000 5 H 1.073004 2.081510 3.376014 2.191778 0.000000 6 H 2.082681 1.074629 3.926503 3.422199 2.413285 7 H 3.422203 3.926504 1.074630 2.082686 4.267581 8 H 2.191777 3.376013 2.081511 1.073004 2.477166 9 C 2.496908 1.516116 2.598875 2.922003 3.475440 10 H 3.187794 2.122257 3.320351 3.678785 4.083522 11 H 3.187497 2.122236 3.319939 3.678302 4.083271 12 C 2.922004 2.598872 1.516121 2.496911 3.993583 13 H 3.678346 3.319960 2.122247 3.187539 4.725939 14 H 3.678739 3.320323 2.122251 3.187753 4.726423 6 7 8 9 10 6 H 0.000000 7 H 5.000982 0.000000 8 H 4.267575 2.413291 0.000000 9 C 2.209771 3.563143 3.993582 0.000000 10 H 2.515475 4.214507 4.726464 1.086152 0.000000 11 H 2.515710 4.214059 4.725901 1.086159 1.735659 12 C 3.563140 2.209776 3.475445 1.562269 2.179674 13 H 4.214065 2.515683 4.083306 2.179695 2.285965 14 H 4.214494 2.515505 4.083492 2.179660 2.869996 11 12 13 14 11 H 0.000000 12 C 2.179678 0.000000 13 H 2.870405 1.086157 0.000000 14 H 2.285920 1.086153 1.735662 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 1.271157 0.737261 -0.000060 2 6 0 0.146771 1.425981 -0.000074 3 6 0 0.146811 -1.425979 0.000046 4 6 0 1.271177 -0.737227 0.000085 5 1 0 2.219832 1.238614 -0.000197 6 1 0 0.162744 2.500491 -0.000203 7 1 0 0.162808 -2.500490 0.000097 8 1 0 2.219866 -1.238552 0.000187 9 6 0 -1.225365 0.781119 0.000180 10 1 0 -1.769405 1.143144 -0.867394 11 1 0 -1.768863 1.142753 0.868265 12 6 0 -1.225347 -0.781150 -0.000174 13 1 0 -1.768879 -1.142820 -0.868220 14 1 0 -1.769329 -1.143167 0.867442 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0292309 5.0083454 2.5873945 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1813218531 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000043 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539664285 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308477 0.000248585 -0.000004750 2 6 -0.000187376 0.000067585 -0.000000440 3 6 -0.000033041 -0.000195508 -0.000000194 4 6 0.000060817 -0.000390751 0.000001168 5 1 -0.000029861 0.000172549 0.000000640 6 1 -0.000134779 0.000207746 0.000000300 7 1 0.000112776 -0.000221958 0.000001356 8 1 0.000134361 -0.000111987 0.000000988 9 6 0.001316413 -0.001162601 0.000004678 10 1 -0.000317241 0.000217381 0.000074736 11 1 -0.000318990 0.000215517 -0.000075380 12 6 -0.000352034 0.001720399 -0.000001126 13 1 0.000027741 -0.000384812 0.000074106 14 1 0.000029691 -0.000382144 -0.000076083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720399 RMS 0.000418604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711062 RMS 0.000175222 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-04 DEPred=-9.47D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.4270D+00 9.5086D-02 Trust test= 1.09D+00 RLast= 3.17D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04640 0.04834 0.05953 Eigenvalues --- 0.06590 0.10461 0.10494 0.10505 0.12786 Eigenvalues --- 0.15610 0.15949 0.16000 0.16000 0.21987 Eigenvalues --- 0.22000 0.22725 0.33463 0.33713 0.33726 Eigenvalues --- 0.33733 0.35040 0.37230 0.37230 0.37230 Eigenvalues --- 0.38499 0.42345 0.43971 0.46464 0.46539 Eigenvalues --- 0.71307 RFO step: Lambda=-9.80068565D-06 EMin= 2.15157182D-02 Quartic linear search produced a step of 0.10487. Iteration 1 RMS(Cart)= 0.00096761 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49170 0.00000 -0.00093 0.00072 -0.00021 2.49149 R2 2.78638 -0.00067 -0.00017 -0.00135 -0.00152 2.78486 R3 2.02768 -0.00013 0.00012 -0.00043 -0.00031 2.02738 R4 2.03075 -0.00025 0.00003 -0.00075 -0.00072 2.03003 R5 2.86504 0.00009 0.00003 0.00065 0.00068 2.86573 R6 2.49170 0.00000 -0.00093 0.00072 -0.00021 2.49149 R7 2.03076 -0.00025 0.00003 -0.00075 -0.00073 2.03003 R8 2.86505 0.00009 0.00003 0.00065 0.00068 2.86573 R9 2.02768 -0.00013 0.00012 -0.00043 -0.00031 2.02738 R10 2.05253 -0.00026 -0.00020 -0.00069 -0.00088 2.05165 R11 2.05254 -0.00026 -0.00020 -0.00069 -0.00089 2.05166 R12 2.95226 0.00071 0.00040 0.00244 0.00284 2.95510 R13 2.05254 -0.00026 -0.00020 -0.00069 -0.00088 2.05165 R14 2.05253 -0.00026 -0.00020 -0.00069 -0.00088 2.05165 A1 2.12039 0.00004 0.00025 -0.00025 0.00000 2.12039 A2 2.10584 0.00010 -0.00010 0.00105 0.00095 2.10680 A3 2.05695 -0.00014 -0.00016 -0.00080 -0.00096 2.05599 A4 2.10551 -0.00012 -0.00009 -0.00046 -0.00054 2.10497 A5 2.15267 0.00021 -0.00016 0.00115 0.00099 2.15366 A6 2.02500 -0.00009 0.00025 -0.00069 -0.00045 2.02455 A7 2.10552 -0.00012 -0.00009 -0.00046 -0.00055 2.10497 A8 2.15267 0.00022 -0.00016 0.00115 0.00099 2.15366 A9 2.02499 -0.00009 0.00025 -0.00069 -0.00044 2.02455 A10 2.12039 0.00004 0.00025 -0.00025 0.00000 2.12039 A11 2.05695 -0.00014 -0.00016 -0.00080 -0.00095 2.05600 A12 2.10584 0.00010 -0.00010 0.00105 0.00095 2.10680 A13 1.88748 0.00019 -0.00005 0.00111 0.00105 1.88853 A14 1.88745 0.00019 -0.00005 0.00112 0.00106 1.88851 A15 2.01012 -0.00025 -0.00009 -0.00090 -0.00099 2.00913 A16 1.85123 0.00012 0.00111 0.00191 0.00301 1.85425 A17 1.91042 -0.00011 -0.00040 -0.00147 -0.00187 1.90855 A18 1.91042 -0.00011 -0.00039 -0.00146 -0.00185 1.90857 A19 2.01012 -0.00025 -0.00009 -0.00090 -0.00099 2.00913 A20 1.88746 0.00019 -0.00005 0.00111 0.00106 1.88851 A21 1.88746 0.00019 -0.00005 0.00111 0.00106 1.88852 A22 1.91045 -0.00011 -0.00040 -0.00147 -0.00187 1.90858 A23 1.91040 -0.00011 -0.00040 -0.00146 -0.00186 1.90854 A24 1.85124 0.00012 0.00111 0.00190 0.00301 1.85425 D1 -3.14157 0.00000 0.00001 -0.00006 -0.00006 3.14156 D2 0.00010 0.00000 0.00001 -0.00005 -0.00005 0.00005 D3 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 D4 -3.14154 0.00000 -0.00001 0.00004 0.00003 -3.14151 D5 0.00014 0.00000 -0.00001 0.00008 0.00007 0.00021 D6 -3.14149 0.00000 0.00000 0.00007 0.00007 -3.14142 D7 -3.14140 0.00000 0.00000 -0.00001 0.00000 -3.14141 D8 0.00015 0.00000 0.00001 -0.00002 -0.00001 0.00014 D9 -2.14330 0.00017 0.00062 0.00168 0.00230 -2.14100 D10 2.14237 -0.00017 -0.00062 -0.00168 -0.00230 2.14007 D11 -0.00045 0.00000 0.00000 -0.00001 -0.00002 -0.00047 D12 0.99836 0.00017 0.00062 0.00169 0.00231 1.00067 D13 -0.99915 -0.00017 -0.00062 -0.00167 -0.00229 -1.00144 D14 3.14121 0.00000 0.00000 0.00000 -0.00001 3.14120 D15 3.14153 0.00000 0.00001 -0.00002 -0.00001 3.14152 D16 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D17 0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00000 D18 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D19 -0.00038 0.00000 -0.00001 -0.00003 -0.00004 -0.00042 D20 2.14248 -0.00017 -0.00063 -0.00171 -0.00234 2.14014 D21 -2.14319 0.00017 0.00061 0.00164 0.00226 -2.14093 D22 3.14129 0.00000 -0.00001 -0.00004 -0.00005 3.14124 D23 -0.99903 -0.00017 -0.00063 -0.00172 -0.00235 -1.00138 D24 0.99848 0.00017 0.00062 0.00163 0.00225 1.00073 D25 0.00056 0.00000 0.00000 0.00005 0.00006 0.00061 D26 -2.12998 0.00001 0.00045 0.00037 0.00082 -2.12916 D27 2.13107 -0.00001 -0.00044 -0.00026 -0.00070 2.13038 D28 2.13111 -0.00001 -0.00044 -0.00028 -0.00072 2.13040 D29 0.00057 0.00000 0.00000 0.00004 0.00004 0.00062 D30 -2.02156 -0.00003 -0.00088 -0.00059 -0.00147 -2.02303 D31 -2.12995 0.00001 0.00045 0.00036 0.00080 -2.12915 D32 2.02270 0.00003 0.00089 0.00068 0.00156 2.02426 D33 0.00057 0.00000 0.00000 0.00005 0.00005 0.00061 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.002636 0.001800 NO RMS Displacement 0.000967 0.001200 YES Predicted change in Energy=-5.880823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128935 -0.059645 -0.000011 2 6 0 1.446927 -0.093977 0.000466 3 6 0 0.021513 2.375159 -0.001506 4 6 0 -0.607851 1.216634 -0.000906 5 1 0 -0.442800 -0.967450 0.000269 6 1 0 1.969596 -1.032499 0.001148 7 1 0 -0.529855 3.297113 -0.002226 8 1 0 -1.679904 1.175493 -0.001100 9 6 0 2.314313 1.149945 0.000213 10 1 0 2.965287 1.109348 -0.867714 11 1 0 2.964005 1.110568 0.869161 12 6 0 1.532487 2.504244 -0.001332 13 1 0 1.823244 3.086548 -0.870299 14 1 0 1.822904 3.088286 0.866576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318439 0.000000 3 C 2.437173 2.851043 0.000000 4 C 1.473683 2.437174 1.318439 0.000000 5 H 1.072842 2.081831 3.374703 2.190311 0.000000 6 H 2.081941 1.074247 3.925196 3.420794 2.413273 7 H 3.420794 3.925196 1.074246 2.081941 4.265452 8 H 2.190312 3.374704 2.081830 1.072842 2.474396 9 C 2.497796 1.516477 2.599632 2.922925 3.476353 10 H 3.188157 2.123004 3.319397 3.678340 4.084304 11 H 3.187865 2.122990 3.318963 3.677829 4.084048 12 C 2.922925 2.599631 1.516478 2.497797 3.994298 13 H 3.677855 3.318974 2.122996 3.187891 4.725224 14 H 3.678312 3.319384 2.123000 3.188131 4.725770 6 7 8 9 10 6 H 0.000000 7 H 4.999280 0.000000 8 H 4.265452 2.413272 0.000000 9 C 2.209500 3.563653 3.994299 0.000000 10 H 2.516710 4.213241 4.725801 1.085685 0.000000 11 H 2.516948 4.212760 4.725195 1.085690 1.736875 12 C 3.563653 2.209501 3.476354 1.563771 2.179282 13 H 4.212764 2.516935 4.084077 2.179305 2.283328 14 H 4.213235 2.516724 4.084275 2.179274 2.868623 11 12 13 14 11 H 0.000000 12 C 2.179298 0.000000 13 H 2.869069 1.085689 0.000000 14 H 2.283307 1.085685 1.736876 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 1.271348 0.736864 -0.000089 2 6 0 0.147057 1.425524 -0.000073 3 6 0 0.147108 -1.425519 0.000051 4 6 0 1.271374 -0.736819 0.000100 5 1 0 2.220356 1.237237 -0.000214 6 1 0 0.163607 2.499643 -0.000182 7 1 0 0.163696 -2.499637 0.000121 8 1 0 2.220400 -1.237159 0.000237 9 6 0 -1.226043 0.781864 0.000201 10 1 0 -1.769561 1.141838 -0.867969 11 1 0 -1.768992 1.141418 0.868907 12 6 0 -1.226016 -0.781907 -0.000194 13 1 0 -1.768983 -1.141491 -0.868875 14 1 0 -1.769489 -1.141889 0.868001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0312734 5.0051156 2.5871850 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1790928468 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539670372 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194767 0.000204847 0.000002966 2 6 0.000160719 0.000091663 -0.000001047 3 6 0.000161105 0.000093867 0.000001818 4 6 0.000079728 -0.000271627 -0.000002888 5 1 0.000058401 -0.000028092 -0.000001090 6 1 0.000031560 -0.000063528 -0.000000684 7 1 -0.000039432 0.000059382 0.000001680 8 1 0.000004952 0.000064533 0.000000156 9 6 0.000118094 -0.000488694 0.000001263 10 1 0.000004218 -0.000013326 0.000022647 11 1 0.000001756 -0.000014765 -0.000020923 12 6 -0.000365156 0.000346267 -0.000001258 13 1 -0.000011545 0.000008459 0.000020465 14 1 -0.000009634 0.000011015 -0.000023105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488694 RMS 0.000134192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462667 RMS 0.000068806 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.09D-06 DEPred=-5.88D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.4270D+00 3.1483D-02 Trust test= 1.03D+00 RLast= 1.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04649 0.04844 0.05990 Eigenvalues --- 0.06600 0.10428 0.10443 0.10479 0.12776 Eigenvalues --- 0.15745 0.16000 0.16000 0.16355 0.21992 Eigenvalues --- 0.22000 0.23588 0.31424 0.33714 0.33726 Eigenvalues --- 0.33802 0.35171 0.37230 0.37230 0.37230 Eigenvalues --- 0.38073 0.41680 0.42344 0.46465 0.48410 Eigenvalues --- 0.69805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.35493804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04104 -0.04104 Iteration 1 RMS(Cart)= 0.00022505 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49149 0.00009 -0.00001 0.00007 0.00007 2.49156 R2 2.78486 -0.00010 -0.00006 -0.00029 -0.00036 2.78450 R3 2.02738 -0.00001 -0.00001 -0.00002 -0.00003 2.02734 R4 2.03003 0.00007 -0.00003 0.00020 0.00017 2.03020 R5 2.86573 -0.00016 0.00003 -0.00029 -0.00027 2.86546 R6 2.49149 0.00009 -0.00001 0.00008 0.00007 2.49156 R7 2.03003 0.00007 -0.00003 0.00020 0.00017 2.03020 R8 2.86573 -0.00016 0.00003 -0.00030 -0.00027 2.86546 R9 2.02738 -0.00001 -0.00001 -0.00002 -0.00003 2.02734 R10 2.05165 -0.00002 -0.00004 -0.00010 -0.00014 2.05151 R11 2.05166 -0.00002 -0.00004 -0.00010 -0.00014 2.05152 R12 2.95510 0.00046 0.00012 0.00119 0.00131 2.95641 R13 2.05165 -0.00001 -0.00004 -0.00010 -0.00014 2.05152 R14 2.05165 -0.00002 -0.00004 -0.00010 -0.00014 2.05151 A1 2.12039 0.00006 0.00000 0.00022 0.00023 2.12062 A2 2.10680 -0.00009 0.00004 -0.00047 -0.00044 2.10636 A3 2.05599 0.00004 -0.00004 0.00025 0.00021 2.05621 A4 2.10497 0.00002 -0.00002 0.00009 0.00007 2.10504 A5 2.15366 -0.00004 0.00004 -0.00019 -0.00015 2.15352 A6 2.02455 0.00002 -0.00002 0.00009 0.00008 2.02463 A7 2.10497 0.00002 -0.00002 0.00009 0.00007 2.10504 A8 2.15366 -0.00004 0.00004 -0.00019 -0.00015 2.15352 A9 2.02455 0.00002 -0.00002 0.00009 0.00008 2.02463 A10 2.12039 0.00006 0.00000 0.00023 0.00023 2.12062 A11 2.05600 0.00004 -0.00004 0.00025 0.00021 2.05621 A12 2.10680 -0.00009 0.00004 -0.00047 -0.00044 2.10636 A13 1.88853 0.00000 0.00004 -0.00001 0.00004 1.88857 A14 1.88851 0.00000 0.00004 -0.00001 0.00003 1.88854 A15 2.00913 -0.00002 -0.00004 -0.00004 -0.00008 2.00905 A16 1.85425 -0.00001 0.00012 0.00011 0.00023 1.85448 A17 1.90855 0.00002 -0.00008 -0.00003 -0.00010 1.90845 A18 1.90857 0.00002 -0.00008 -0.00002 -0.00009 1.90848 A19 2.00913 -0.00002 -0.00004 -0.00004 -0.00008 2.00905 A20 1.88851 0.00000 0.00004 -0.00001 0.00004 1.88855 A21 1.88852 0.00000 0.00004 -0.00001 0.00004 1.88856 A22 1.90858 0.00002 -0.00008 -0.00002 -0.00010 1.90848 A23 1.90854 0.00002 -0.00008 -0.00002 -0.00010 1.90844 A24 1.85425 -0.00001 0.00012 0.00011 0.00023 1.85448 D1 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D2 0.00005 0.00000 0.00000 0.00001 0.00000 0.00006 D3 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D4 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D5 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00021 D6 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141 D7 -3.14141 0.00000 0.00000 0.00002 0.00002 -3.14139 D8 0.00014 0.00000 0.00000 0.00004 0.00004 0.00018 D9 -2.14100 -0.00001 0.00009 0.00004 0.00014 -2.14087 D10 2.14007 0.00001 -0.00009 -0.00008 -0.00017 2.13989 D11 -0.00047 0.00000 0.00000 -0.00002 -0.00003 -0.00049 D12 1.00067 -0.00001 0.00009 0.00004 0.00013 1.00080 D13 -1.00144 0.00001 -0.00009 -0.00008 -0.00018 -1.00162 D14 3.14120 0.00000 0.00000 -0.00003 -0.00003 3.14118 D15 3.14152 0.00000 0.00000 0.00003 0.00003 3.14154 D16 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D17 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D18 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14153 D19 -0.00042 0.00000 0.00000 -0.00005 -0.00006 -0.00047 D20 2.14014 0.00001 -0.00010 -0.00011 -0.00021 2.13993 D21 -2.14093 -0.00001 0.00009 0.00001 0.00010 -2.14083 D22 3.14124 0.00000 0.00000 -0.00004 -0.00004 3.14120 D23 -1.00138 0.00001 -0.00010 -0.00010 -0.00020 -1.00158 D24 1.00073 -0.00001 0.00009 0.00002 0.00011 1.00084 D25 0.00061 0.00000 0.00000 0.00004 0.00005 0.00066 D26 -2.12916 0.00000 0.00003 0.00010 0.00013 -2.12903 D27 2.13038 0.00000 -0.00003 -0.00001 -0.00004 2.13034 D28 2.13040 0.00000 -0.00003 -0.00001 -0.00004 2.13036 D29 0.00062 0.00000 0.00000 0.00004 0.00004 0.00066 D30 -2.02303 0.00000 -0.00006 -0.00006 -0.00012 -2.02315 D31 -2.12915 0.00000 0.00003 0.00010 0.00013 -2.12902 D32 2.02426 0.00000 0.00006 0.00015 0.00021 2.02447 D33 0.00061 0.00000 0.00000 0.00004 0.00005 0.00066 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-4.466089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129022 -0.059486 -0.000014 2 6 0 1.447041 -0.094116 0.000467 3 6 0 0.021450 2.375328 -0.001490 4 6 0 -0.607670 1.216629 -0.000906 5 1 0 -0.442512 -0.967397 0.000236 6 1 0 1.969609 -1.032798 0.001139 7 1 0 -0.530106 3.297274 -0.002184 8 1 0 -1.679714 1.175715 -0.001093 9 6 0 2.314445 1.149622 0.000226 10 1 0 2.965294 1.109086 -0.867704 11 1 0 2.963979 1.110309 0.869204 12 6 0 1.532273 2.504520 -0.001346 13 1 0 1.822998 3.086645 -0.870352 14 1 0 1.822689 3.088435 0.866557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318474 0.000000 3 C 2.437190 2.851398 0.000000 4 C 1.473495 2.437190 1.318475 0.000000 5 H 1.072824 2.081593 3.374770 2.190262 0.000000 6 H 2.082090 1.074337 3.925640 3.420862 2.413008 7 H 3.420862 3.925640 1.074337 2.082090 4.265571 8 H 2.190262 3.374770 2.081593 1.072824 2.474590 9 C 2.497602 1.516336 2.600035 2.922883 3.476001 10 H 3.187929 2.122854 3.319625 3.678176 4.083901 11 H 3.187623 2.122838 3.319165 3.677644 4.083644 12 C 2.922883 2.600035 1.516336 2.497602 3.994244 13 H 3.677660 3.319173 2.122844 3.187639 4.725009 14 H 3.678160 3.319617 2.122849 3.187913 4.725613 6 7 8 9 10 6 H 0.000000 7 H 4.999811 0.000000 8 H 4.265571 2.413009 0.000000 9 C 2.209495 3.564251 3.994244 0.000000 10 H 2.516733 4.213682 4.725627 1.085611 0.000000 11 H 2.516985 4.213166 4.724995 1.085616 1.736909 12 C 3.564251 2.209495 3.476001 1.564463 2.179762 13 H 4.213170 2.516979 4.083657 2.179790 2.283766 14 H 4.213679 2.516739 4.083888 2.179758 2.868977 11 12 13 14 11 H 0.000000 12 C 2.179786 0.000000 13 H 2.869459 1.085616 0.000000 14 H 2.283754 1.085611 1.736909 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 1.271239 0.736744 -0.000091 2 6 0 0.147087 1.425698 -0.000072 3 6 0 0.147080 -1.425699 0.000063 4 6 0 1.271235 -0.736751 0.000099 5 1 0 2.220137 1.237290 -0.000245 6 1 0 0.163827 2.499905 -0.000188 7 1 0 0.163814 -2.499906 0.000156 8 1 0 2.220130 -1.237301 0.000242 9 6 0 -1.225949 0.782235 0.000213 10 1 0 -1.769382 1.142105 -0.867961 11 1 0 -1.768786 1.141663 0.868948 12 6 0 -1.225953 -0.782228 -0.000211 13 1 0 -1.768810 -1.141660 -0.868933 14 1 0 -1.769370 -1.142090 0.867977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299152 5.0059338 2.5870475 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1745338901 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dl2613\Year3 Phys labs\comp\DA cycloaddition\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539670940 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093623 0.000062094 -0.000000807 2 6 0.000105928 0.000072001 -0.000001398 3 6 0.000115338 0.000055400 0.000000784 4 6 0.000007052 -0.000111798 -0.000000369 5 1 0.000009548 -0.000020410 0.000000197 6 1 -0.000009167 -0.000006611 -0.000000542 7 1 -0.000010347 -0.000004657 0.000001005 8 1 -0.000012897 0.000018493 0.000000384 9 6 -0.000044240 -0.000206731 0.000000820 10 1 0.000041850 0.000007219 -0.000006514 11 1 0.000039297 0.000006629 0.000008826 12 6 -0.000201363 0.000064974 0.000000453 13 1 0.000025080 0.000030338 -0.000009093 14 1 0.000027544 0.000033060 0.000006255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206731 RMS 0.000060891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146651 RMS 0.000026808 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.68D-07 DEPred=-4.47D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.80D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02147 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04649 0.04845 0.06601 Eigenvalues --- 0.06605 0.09507 0.10441 0.10478 0.12775 Eigenvalues --- 0.15563 0.16000 0.16000 0.16220 0.21992 Eigenvalues --- 0.22000 0.23938 0.27620 0.33714 0.33726 Eigenvalues --- 0.34116 0.35278 0.36627 0.37230 0.37230 Eigenvalues --- 0.37230 0.39040 0.42345 0.46463 0.46465 Eigenvalues --- 0.69702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.00381922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37717 -0.38068 0.00351 Iteration 1 RMS(Cart)= 0.00010554 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49156 0.00006 0.00003 0.00009 0.00012 2.49168 R2 2.78450 -0.00005 -0.00013 -0.00012 -0.00025 2.78426 R3 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R4 2.03020 0.00000 0.00007 -0.00005 0.00002 2.03022 R5 2.86546 -0.00007 -0.00010 -0.00017 -0.00027 2.86519 R6 2.49156 0.00006 0.00003 0.00009 0.00012 2.49167 R7 2.03020 0.00000 0.00007 -0.00005 0.00002 2.03022 R8 2.86546 -0.00007 -0.00010 -0.00017 -0.00027 2.86519 R9 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R10 2.05151 0.00003 -0.00005 0.00011 0.00006 2.05157 R11 2.05152 0.00003 -0.00005 0.00011 0.00006 2.05158 R12 2.95641 0.00015 0.00048 0.00013 0.00061 2.95702 R13 2.05152 0.00003 -0.00005 0.00011 0.00006 2.05157 R14 2.05151 0.00003 -0.00005 0.00011 0.00006 2.05157 A1 2.12062 0.00000 0.00008 -0.00005 0.00004 2.12066 A2 2.10636 -0.00002 -0.00017 -0.00003 -0.00020 2.10616 A3 2.05621 0.00002 0.00008 0.00008 0.00017 2.05637 A4 2.10504 -0.00002 0.00003 -0.00015 -0.00012 2.10492 A5 2.15352 0.00001 -0.00006 0.00009 0.00003 2.15355 A6 2.02463 0.00001 0.00003 0.00006 0.00009 2.02472 A7 2.10504 -0.00002 0.00003 -0.00015 -0.00012 2.10492 A8 2.15352 0.00001 -0.00006 0.00009 0.00003 2.15355 A9 2.02463 0.00001 0.00003 0.00006 0.00009 2.02472 A10 2.12062 0.00000 0.00008 -0.00005 0.00004 2.12066 A11 2.05621 0.00002 0.00008 0.00008 0.00017 2.05637 A12 2.10636 -0.00002 -0.00017 -0.00003 -0.00020 2.10616 A13 1.88857 0.00001 0.00001 0.00018 0.00019 1.88876 A14 1.88854 0.00001 0.00001 0.00019 0.00020 1.88874 A15 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A16 1.85448 -0.00002 0.00008 -0.00022 -0.00015 1.85433 A17 1.90845 0.00000 -0.00003 -0.00006 -0.00009 1.90836 A18 1.90848 0.00000 -0.00003 -0.00006 -0.00009 1.90839 A19 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A20 1.88855 0.00001 0.00001 0.00018 0.00019 1.88874 A21 1.88856 0.00001 0.00001 0.00019 0.00020 1.88876 A22 1.90848 0.00000 -0.00003 -0.00006 -0.00009 1.90839 A23 1.90844 0.00000 -0.00003 -0.00006 -0.00009 1.90836 A24 1.85448 -0.00002 0.00008 -0.00022 -0.00015 1.85433 D1 3.14157 0.00000 0.00000 -0.00003 -0.00002 3.14154 D2 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00004 D3 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 D4 -3.14154 0.00000 -0.00001 0.00003 0.00002 -3.14152 D5 0.00021 0.00000 0.00000 0.00004 0.00004 0.00025 D6 -3.14141 0.00000 0.00000 0.00003 0.00004 -3.14138 D7 -3.14139 0.00000 0.00001 0.00000 0.00001 -3.14138 D8 0.00018 0.00000 0.00001 -0.00001 0.00001 0.00019 D9 -2.14087 0.00000 0.00004 -0.00007 -0.00002 -2.14089 D10 2.13989 0.00000 -0.00006 0.00001 -0.00005 2.13984 D11 -0.00049 0.00000 -0.00001 -0.00003 -0.00004 -0.00054 D12 1.00080 0.00000 0.00004 -0.00006 -0.00001 1.00079 D13 -1.00162 0.00000 -0.00006 0.00002 -0.00004 -1.00166 D14 3.14118 0.00000 -0.00001 -0.00002 -0.00003 3.14114 D15 3.14154 0.00000 0.00001 -0.00002 -0.00001 3.14153 D16 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 D17 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 D18 -3.14153 0.00000 0.00001 -0.00001 0.00000 -3.14153 D19 -0.00047 0.00000 -0.00002 -0.00003 -0.00005 -0.00052 D20 2.13993 0.00000 -0.00007 0.00000 -0.00007 2.13986 D21 -2.14083 0.00000 0.00003 -0.00007 -0.00004 -2.14088 D22 3.14120 0.00000 -0.00002 -0.00003 -0.00005 3.14115 D23 -1.00158 0.00000 -0.00007 0.00000 -0.00007 -1.00165 D24 1.00084 0.00000 0.00003 -0.00007 -0.00004 1.00080 D25 0.00066 0.00000 0.00002 0.00006 0.00007 0.00073 D26 -2.12903 -0.00001 0.00005 -0.00011 -0.00006 -2.12909 D27 2.13034 0.00001 -0.00001 0.00023 0.00022 2.13056 D28 2.13036 0.00001 -0.00001 0.00022 0.00020 2.13056 D29 0.00066 0.00000 0.00002 0.00005 0.00007 0.00073 D30 -2.02315 0.00002 -0.00004 0.00039 0.00035 -2.02280 D31 -2.12902 -0.00001 0.00005 -0.00012 -0.00007 -2.12909 D32 2.02447 -0.00002 0.00007 -0.00028 -0.00021 2.02427 D33 0.00066 0.00000 0.00002 0.00005 0.00007 0.00073 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.076155D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3185 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4735 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0728 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5163 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3185 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,12) 1.5163 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0728 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5645 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.5026 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.6855 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.8119 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.61 -DE/DX = 0.0 ! ! A5 A(1,2,9) 123.3875 -DE/DX = 0.0 ! ! A6 A(6,2,9) 116.0026 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.61 -DE/DX = 0.0 ! ! A8 A(4,3,12) 123.3875 -DE/DX = 0.0 ! ! A9 A(7,3,12) 116.0026 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.5026 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.8119 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.6855 -DE/DX = 0.0 ! ! A13 A(2,9,10) 108.207 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.2055 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.11 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2538 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3461 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3476 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.1099 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.2059 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.2066 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3479 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3457 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.2538 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 179.9986 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0032 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) -0.0014 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9968 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0118 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.9898 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9882 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0102 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -122.6627 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 122.6069 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.0283 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 57.3418 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -57.3887 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9761 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9971 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0013 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 0.0018 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) -179.9966 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.027 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 122.609 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.6606 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9775 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -57.3865 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 57.3439 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0379 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -121.9846 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.0595 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.0604 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0379 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.918 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -121.9838 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.9937 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0378 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129022 -0.059486 -0.000014 2 6 0 1.447041 -0.094116 0.000467 3 6 0 0.021450 2.375328 -0.001490 4 6 0 -0.607670 1.216629 -0.000906 5 1 0 -0.442512 -0.967397 0.000236 6 1 0 1.969609 -1.032798 0.001139 7 1 0 -0.530106 3.297274 -0.002184 8 1 0 -1.679714 1.175715 -0.001093 9 6 0 2.314445 1.149622 0.000226 10 1 0 2.965294 1.109086 -0.867704 11 1 0 2.963979 1.110309 0.869204 12 6 0 1.532273 2.504520 -0.001346 13 1 0 1.822998 3.086645 -0.870352 14 1 0 1.822689 3.088435 0.866557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318474 0.000000 3 C 2.437190 2.851398 0.000000 4 C 1.473495 2.437190 1.318475 0.000000 5 H 1.072824 2.081593 3.374770 2.190262 0.000000 6 H 2.082090 1.074337 3.925640 3.420862 2.413008 7 H 3.420862 3.925640 1.074337 2.082090 4.265571 8 H 2.190262 3.374770 2.081593 1.072824 2.474590 9 C 2.497602 1.516336 2.600035 2.922883 3.476001 10 H 3.187929 2.122854 3.319625 3.678176 4.083901 11 H 3.187623 2.122838 3.319165 3.677644 4.083644 12 C 2.922883 2.600035 1.516336 2.497602 3.994244 13 H 3.677660 3.319173 2.122844 3.187639 4.725009 14 H 3.678160 3.319617 2.122849 3.187913 4.725613 6 7 8 9 10 6 H 0.000000 7 H 4.999811 0.000000 8 H 4.265571 2.413009 0.000000 9 C 2.209495 3.564251 3.994244 0.000000 10 H 2.516733 4.213682 4.725627 1.085611 0.000000 11 H 2.516985 4.213166 4.724995 1.085616 1.736909 12 C 3.564251 2.209495 3.476001 1.564463 2.179762 13 H 4.213170 2.516979 4.083657 2.179790 2.283766 14 H 4.213679 2.516739 4.083888 2.179758 2.868977 11 12 13 14 11 H 0.000000 12 C 2.179786 0.000000 13 H 2.869459 1.085616 0.000000 14 H 2.283754 1.085611 1.736909 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 1.271239 0.736744 -0.000091 2 6 0 0.147087 1.425698 -0.000072 3 6 0 0.147080 -1.425699 0.000063 4 6 0 1.271235 -0.736751 0.000099 5 1 0 2.220137 1.237290 -0.000245 6 1 0 0.163827 2.499905 -0.000188 7 1 0 0.163814 -2.499906 0.000156 8 1 0 2.220130 -1.237301 0.000242 9 6 0 -1.225949 0.782235 0.000213 10 1 0 -1.769382 1.142105 -0.867961 11 1 0 -1.768786 1.141663 0.868948 12 6 0 -1.225953 -0.782228 -0.000211 13 1 0 -1.768810 -1.141660 -0.868933 14 1 0 -1.769370 -1.142090 0.867977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299152 5.0059338 2.5870475 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16982 -11.16949 -11.16834 -11.16812 -11.16323 Alpha occ. eigenvalues -- -11.16270 -1.12515 -1.01449 -1.00483 -0.85587 Alpha occ. eigenvalues -- -0.80133 -0.69035 -0.65401 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53225 -0.51340 -0.46872 -0.44997 Alpha occ. eigenvalues -- -0.42894 -0.29885 Alpha virt. eigenvalues -- 0.13778 0.26103 0.29179 0.30297 0.30702 Alpha virt. eigenvalues -- 0.32729 0.35387 0.35462 0.38244 0.42215 Alpha virt. eigenvalues -- 0.42665 0.44786 0.46471 0.55733 0.70356 Alpha virt. eigenvalues -- 0.79678 0.88192 0.91801 0.93981 0.98125 Alpha virt. eigenvalues -- 1.02452 1.04398 1.05380 1.07897 1.10924 Alpha virt. eigenvalues -- 1.11171 1.13615 1.13907 1.20270 1.24151 Alpha virt. eigenvalues -- 1.31903 1.32475 1.33586 1.36317 1.39266 Alpha virt. eigenvalues -- 1.41935 1.43940 1.44488 1.45718 1.54899 Alpha virt. eigenvalues -- 1.63534 1.70854 1.74625 1.81461 2.01516 Alpha virt. eigenvalues -- 2.19995 2.28932 2.89407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207132 0.556168 -0.099247 0.339165 0.401642 -0.041185 2 C 0.556168 5.250848 -0.007348 -0.099248 -0.037255 0.403410 3 C -0.099247 -0.007348 5.250848 0.556168 0.002029 -0.000159 4 C 0.339165 -0.099248 0.556168 5.207132 -0.032097 0.002727 5 H 0.401642 -0.037255 0.002029 -0.032097 0.437353 -0.002129 6 H -0.041185 0.403410 -0.000159 0.002727 -0.002129 0.450301 7 H 0.002727 -0.000159 0.403410 -0.041185 -0.000035 0.000002 8 H -0.032097 0.002029 -0.037255 0.401642 -0.000690 -0.000035 9 C -0.086874 0.279402 -0.058187 0.002095 0.002202 -0.036929 10 H 0.001678 -0.051001 0.003111 -0.000160 -0.000045 -0.000804 11 H 0.001673 -0.051012 0.003111 -0.000158 -0.000045 -0.000801 12 C 0.002095 -0.058187 0.279403 -0.086874 0.000082 0.001981 13 H -0.000158 0.003110 -0.051011 0.001673 -0.000001 -0.000031 14 H -0.000160 0.003112 -0.051002 0.001678 -0.000001 -0.000031 7 8 9 10 11 12 1 C 0.002727 -0.032097 -0.086874 0.001678 0.001673 0.002095 2 C -0.000159 0.002029 0.279402 -0.051001 -0.051012 -0.058187 3 C 0.403410 -0.037255 -0.058187 0.003111 0.003111 0.279403 4 C -0.041185 0.401642 0.002095 -0.000160 -0.000158 -0.086874 5 H -0.000035 -0.000690 0.002202 -0.000045 -0.000045 0.000082 6 H 0.000002 -0.000035 -0.036929 -0.000804 -0.000801 0.001981 7 H 0.450301 -0.002129 0.001981 -0.000031 -0.000031 -0.036929 8 H -0.002129 0.437353 0.000082 -0.000001 -0.000001 0.002202 9 C 0.001981 0.000082 5.409491 0.389060 0.389054 0.248414 10 H -0.000031 -0.000001 0.389060 0.506384 -0.029243 -0.041089 11 H -0.000031 -0.000001 0.389054 -0.029243 0.506394 -0.041091 12 C -0.036929 0.002202 0.248414 -0.041089 -0.041091 5.409490 13 H -0.000801 -0.000045 -0.041090 -0.005699 0.002163 0.389053 14 H -0.000804 -0.000045 -0.041090 0.002160 -0.005699 0.389061 13 14 1 C -0.000158 -0.000160 2 C 0.003110 0.003112 3 C -0.051011 -0.051002 4 C 0.001673 0.001678 5 H -0.000001 -0.000001 6 H -0.000031 -0.000031 7 H -0.000801 -0.000804 8 H -0.000045 -0.000045 9 C -0.041090 -0.041090 10 H -0.005699 0.002160 11 H 0.002163 -0.005699 12 C 0.389053 0.389061 13 H 0.506392 -0.029243 14 H -0.029243 0.506385 Mulliken charges: 1 1 C -0.252559 2 C -0.193870 3 C -0.193870 4 C -0.252559 5 H 0.228991 6 H 0.223683 7 H 0.223683 8 H 0.228991 9 C -0.457610 10 H 0.225678 11 H 0.225687 12 C -0.457610 13 H 0.225686 14 H 0.225679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023568 2 C 0.029813 3 C 0.029813 4 C -0.023568 9 C -0.006245 12 C -0.006245 Electronic spatial extent (au): = 517.7868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5066 Y= 0.0000 Z= 0.0000 Tot= 0.5066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5505 YY= -34.7146 ZZ= -40.4223 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0120 YY= 1.8479 ZZ= -3.8599 XY= 0.0000 XZ= 0.0000 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4469 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.1280 XXY= 0.0000 XXZ= -0.0001 XZZ= -4.6948 YZZ= 0.0000 YYZ= -0.0002 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5095 YYYY= -299.5024 ZZZZ= -54.6311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0054 ZZZX= -0.0001 ZZZY= 0.0031 XXYY= -104.9120 XXZZ= -64.4008 YYZZ= -68.1911 XXYZ= -0.0046 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181745338901D+02 E-N=-9.723055615362D+02 KE= 2.301512288264D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C6H8|DL2613|30-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||cyclohexa diene_opt||0,1|C,0.129021881,-0.0594863136,-0.0000140334|C,1.447041251 9,-0.09411642,0.0004668659|C,0.0214504755,2.375328179,-0.0014902454|C, -0.6076697495,1.2166294844,-0.0009056734|H,-0.4425121267,-0.9673966057 ,0.000235652|H,1.9696094754,-1.0327976011,0.0011390398|H,-0.5301064746 ,3.2972743722,-0.0021843553|H,-1.6797137207,1.1757150775,-0.0010929747 |C,2.3144447725,1.1496220873,0.0002262866|H,2.9652943878,1.1090861658, -0.8677044238|H,2.9639788439,1.1103085917,0.8692038566|C,1.5322729805, 2.5045203912,-0.0013457758|H,1.8229982579,3.0866451061,-0.8703516767|H ,1.822689475,3.0884345953,0.8665567475||Version=EM64W-G09RevD.01|State =1-A|HF=-230.5396709|RMSD=4.191e-009|RMSF=6.089e-005|Dipole=0.1726144, 0.0996488,-0.0000128|Quadrupole=1.4653564,1.4043473,-2.8697037,0.05282 62,0.00125,-0.0024773|PG=C01 [X(C6H8)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:39:19 2015.