Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2560. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_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; ------------- hexadiene opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.17894 0.67568 0. C 1.87648 1.88343 0. C 1.17883 3.09194 -0.0012 C -0.216 3.09186 -0.00168 H 1.72845 -0.27684 0.00132 H 2.97616 1.88351 0.00063 H 1.72903 4.04408 -0.00126 H -0.76612 4.04414 -0.00263 C -0.9136 1.88365 -0.00068 H -1.53117 1.88187 0.87311 H -1.53156 1.88523 -0.87419 C -0.21622 0.67568 0. H -0.52591 0.14065 -0.87335 H -0.52452 0.14083 0.87395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3947 estimate D2E/DX2 ! ! R2 R(1,5) 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3954 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3948 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(4,8) 1.0998 estimate D2E/DX2 ! ! R9 R(4,9) 1.3951 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) 1.3948 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0106 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0086 estimate D2E/DX2 ! ! A3 A(5,1,12) 119.9808 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9942 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0128 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.993 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.994 estimate D2E/DX2 ! ! A8 A(2,3,7) 119.9811 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0249 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.0113 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0047 estimate D2E/DX2 ! ! A12 A(8,4,9) 119.984 estimate D2E/DX2 ! ! A13 A(4,9,10) 106.8949 estimate D2E/DX2 ! ! A14 A(4,9,11) 106.6739 estimate D2E/DX2 ! ! A15 A(4,9,12) 120.0 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.6624 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.8835 estimate D2E/DX2 ! ! A19 A(1,12,9) 119.9985 estimate D2E/DX2 ! ! A20 A(1,12,13) 106.8242 estimate D2E/DX2 ! ! A21 A(1,12,14) 106.7462 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7339 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.8119 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.9777 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 0.041 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -0.0568 estimate D2E/DX2 ! ! D4 D(12,1,2,6) 179.9619 estimate D2E/DX2 ! ! D5 D(2,1,12,9) 0.0323 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 121.4921 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -121.4658 estimate D2E/DX2 ! ! D8 D(5,1,12,9) 179.9532 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -58.587 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 58.4551 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 0.0341 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.9964 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -179.9846 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.0151 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -179.9995 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 0.0131 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 0.0311 estimate D2E/DX2 ! ! D18 D(7,3,4,9) -179.9563 estimate D2E/DX2 ! ! D19 D(3,4,9,10) 121.3873 estimate D2E/DX2 ! ! D20 D(3,4,9,11) -121.5714 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -0.0376 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -58.6 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 58.4412 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.975 estimate D2E/DX2 ! ! D25 D(4,9,12,1) 0.0149 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -121.4893 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 121.4807 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -121.5246 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 116.9713 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -0.0588 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 121.4455 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -0.0587 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -117.0887 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178944 0.675676 0.000000 2 6 0 1.876482 1.883427 0.000000 3 6 0 1.178828 3.091936 -0.001199 4 6 0 -0.215997 3.091858 -0.001678 5 1 0 1.728452 -0.276837 0.001315 6 1 0 2.976162 1.883507 0.000634 7 1 0 1.729028 4.044079 -0.001258 8 1 0 -0.766119 4.044139 -0.002631 9 6 0 -0.913598 1.883652 -0.000682 10 1 0 -1.531166 1.881875 0.873107 11 1 0 -1.531560 1.885225 -0.874193 12 6 0 -0.216216 0.675676 0.000000 13 1 0 -0.525913 0.140653 -0.873349 14 1 0 -0.524518 0.140834 0.873953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394712 0.000000 3 C 2.416260 1.395427 0.000000 4 C 2.789946 2.416356 1.394825 0.000000 5 H 1.099655 2.165330 3.413316 3.889601 0.000000 6 H 2.165375 1.099680 2.165806 3.413209 2.494768 7 H 3.413024 2.165678 1.099680 2.165606 4.320917 8 H 3.889707 3.413506 2.165528 1.099761 4.989362 9 C 2.416183 2.790080 2.416236 1.395138 3.412938 10 H 3.092237 3.517724 3.093982 1.989718 4.005642 11 H 3.094197 3.518375 3.092648 1.986944 4.008579 12 C 1.395160 2.416205 2.790065 2.416183 2.165414 13 H 1.988850 3.093784 3.518076 3.092809 2.453873 14 H 1.987872 3.092770 3.517994 3.093615 2.451902 6 7 8 9 10 6 H 0.000000 7 H 2.494678 0.000000 8 H 4.321228 2.495147 0.000000 9 C 3.889760 3.413344 2.165516 0.000000 10 H 4.590993 4.008554 2.455117 1.070000 0.000000 11 H 4.591827 4.006756 2.450801 1.070000 1.747303 12 C 3.413229 3.889745 3.413055 1.394829 1.986536 13 H 4.008231 4.591518 4.006626 1.987434 2.663174 14 H 4.006789 4.591273 4.007812 1.988412 2.011110 11 12 13 14 11 H 0.000000 12 C 1.989310 0.000000 13 H 2.013669 1.070000 0.000000 14 H 2.667030 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 0.061473 -1.394901 -0.000508 2 6 0 1.268872 -0.696755 0.000149 3 6 0 1.267816 0.698672 0.000005 4 6 0 0.059261 1.395044 -0.000076 5 1 0 0.061990 -2.494557 -0.000024 6 1 0 2.221705 -1.245758 0.000470 7 1 0 2.219931 1.248919 0.000464 8 1 0 0.058096 2.494804 -0.000198 9 6 0 -1.148419 0.696533 0.000262 10 1 0 -1.684478 1.002685 0.874226 11 1 0 -1.682960 1.007107 -0.873071 12 6 0 -1.147333 -0.698296 -0.000110 13 1 0 -1.682707 -1.006562 -0.873750 14 1 0 -1.681595 -1.008422 0.873552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4401462 5.3363838 2.7852468 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 225.0749432903 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) = -230.476555854 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 -- -11.17091 -11.17070 -11.16524 -11.16469 -11.14339 Alpha occ. eigenvalues -- -11.14294 -1.16654 -1.03176 -1.01871 -0.84166 Alpha occ. eigenvalues -- -0.82146 -0.69843 -0.67027 -0.63458 -0.61500 Alpha occ. eigenvalues -- -0.57088 -0.55591 -0.51644 -0.47181 -0.46032 Alpha occ. eigenvalues -- -0.42222 -0.26265 Alpha virt. eigenvalues -- 0.11598 0.24838 0.28882 0.29405 0.29539 Alpha virt. eigenvalues -- 0.32403 0.36261 0.37185 0.38920 0.44049 Alpha virt. eigenvalues -- 0.46700 0.47876 0.52687 0.52734 0.76175 Alpha virt. eigenvalues -- 0.81155 0.87624 0.91147 0.94857 1.01756 Alpha virt. eigenvalues -- 1.02744 1.07022 1.08067 1.08829 1.10273 Alpha virt. eigenvalues -- 1.10713 1.14603 1.18148 1.18747 1.26992 Alpha virt. eigenvalues -- 1.29747 1.32740 1.33791 1.35162 1.39964 Alpha virt. eigenvalues -- 1.40889 1.42390 1.45255 1.47680 1.58625 Alpha virt. eigenvalues -- 1.62623 1.69149 1.73641 1.86730 1.98908 Alpha virt. eigenvalues -- 2.25200 2.32895 3.09359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309734 0.578308 -0.109628 -0.012000 0.404020 -0.029080 2 C 0.578308 5.250403 0.310466 -0.109613 -0.030868 0.398017 3 C -0.109628 0.310466 5.250345 0.578351 0.002308 -0.035066 4 C -0.012000 -0.109613 0.578351 5.309695 -0.000175 0.002200 5 H 0.404020 -0.030868 0.002308 -0.000175 0.443574 -0.001366 6 H -0.029080 0.398017 -0.035066 0.002200 -0.001366 0.439211 7 H 0.002202 -0.035092 0.398012 -0.029054 -0.000030 -0.001397 8 H -0.000175 0.002307 -0.030857 0.404004 0.000002 -0.000030 9 C -0.073910 0.004733 -0.113027 0.224275 0.003326 0.000040 10 H 0.006950 -0.000341 0.002576 -0.067164 -0.000069 0.000001 11 H 0.006891 -0.000342 0.002621 -0.067778 -0.000068 0.000001 12 C 0.224294 -0.113021 0.004731 -0.073903 -0.042385 0.002405 13 H -0.067316 0.002600 -0.000344 0.006942 -0.002103 -0.000061 14 H -0.067612 0.002598 -0.000340 0.006899 -0.002101 -0.000061 7 8 9 10 11 12 1 C 0.002202 -0.000175 -0.073910 0.006950 0.006891 0.224294 2 C -0.035092 0.002307 0.004733 -0.000341 -0.000342 -0.113021 3 C 0.398012 -0.030857 -0.113027 0.002576 0.002621 0.004731 4 C -0.029054 0.404004 0.224275 -0.067164 -0.067778 -0.073903 5 H -0.000030 0.000002 0.003326 -0.000069 -0.000068 -0.042385 6 H -0.001397 -0.000030 0.000040 0.000001 0.000001 0.002405 7 H 0.439219 -0.001364 0.002404 -0.000060 -0.000061 0.000040 8 H -0.001364 0.443585 -0.042383 -0.002093 -0.002111 0.003325 9 C 0.002404 -0.042383 5.663020 0.412149 0.412181 0.135238 10 H -0.000060 -0.002093 0.412149 0.510102 -0.021329 -0.067228 11 H -0.000061 -0.002111 0.412181 -0.021329 0.510180 -0.066688 12 C 0.000040 0.003325 0.135238 -0.067228 -0.066688 5.662975 13 H 0.000001 -0.000068 -0.067029 0.003902 -0.015270 0.412009 14 H 0.000001 -0.000068 -0.066890 -0.015330 0.003861 0.412328 13 14 1 C -0.067316 -0.067612 2 C 0.002600 0.002598 3 C -0.000344 -0.000340 4 C 0.006942 0.006899 5 H -0.002103 -0.002101 6 H -0.000061 -0.000061 7 H 0.000001 0.000001 8 H -0.000068 -0.000068 9 C -0.067029 -0.066890 10 H 0.003902 -0.015330 11 H -0.015270 0.003861 12 C 0.412009 0.412328 13 H 0.510120 -0.021329 14 H -0.021329 0.510150 Mulliken charges: 1 1 C -0.172679 2 C -0.260154 3 C -0.260148 4 C -0.172679 5 H 0.225934 6 H 0.225183 7 H 0.225179 8 H 0.225926 9 C -0.494126 10 H 0.237936 11 H 0.237911 12 C -0.494121 13 H 0.237946 14 H 0.237893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053255 2 C -0.034971 3 C -0.034970 4 C 0.053247 9 C -0.018279 12 C -0.018282 Electronic spatial extent (au): = 489.2584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7432 Y= -0.0007 Z= 0.0012 Tot= 0.7432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1666 YY= -35.0175 ZZ= -40.0752 XY= -0.0005 XZ= 0.0003 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5865 YY= 1.7356 ZZ= -3.3221 XY= -0.0005 XZ= 0.0003 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1614 YYY= -0.0001 ZZZ= 0.0040 XYY= 0.0836 XXY= 0.0029 XXZ= 0.0103 XZZ= -5.6619 YZZ= -0.0050 YYZ= -0.0024 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.8457 YYYY= -276.1663 ZZZZ= -54.0427 XXXY= 0.0057 XXXZ= 0.0003 YYYX= -0.0192 YYYZ= -0.0321 ZZZX= -0.0032 ZZZY= -0.0102 XXYY= -100.4132 XXZZ= -61.3439 YYZZ= -65.2088 XXYZ= -0.0077 YYXZ= 0.0112 ZZXY= 0.0039 N-N= 2.250749432903D+02 E-N=-9.864826940231D+02 KE= 2.308127506711D+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 0.136679443 0.062084217 0.000038816 2 6 0.015810075 -0.109720839 0.000013405 3 6 -0.087150619 0.068563094 -0.000029994 4 6 0.122201801 0.087389885 0.000264363 5 1 -0.009607841 0.016616039 -0.000063344 6 1 -0.019304423 -0.000572634 -0.000005513 7 1 -0.010182057 -0.016412478 -0.000052811 8 1 0.009620794 -0.016689876 0.000020567 9 6 -0.092867229 0.039742463 0.000112396 10 1 -0.021264246 0.006445387 0.003775373 11 1 -0.021218922 0.005704267 -0.003812485 12 6 -0.012001311 -0.100286201 -0.000268667 13 1 -0.005274595 -0.021514188 -0.003789331 14 1 -0.005440870 -0.021349137 0.003797226 ------------------------------------------------------------------- Cartesian Forces: Max 0.136679443 RMS 0.047205660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139354905 RMS 0.028387074 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 --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04426 0.04676 0.06620 Eigenvalues --- 0.06829 0.10960 0.10964 0.11004 0.13219 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22188 0.33709 0.33718 0.33718 Eigenvalues --- 0.33720 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=-1.07663121D-01 EMin= 2.15208515D-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)= 0.05455679 RMS(Int)= 0.00088946 Iteration 2 RMS(Cart)= 0.00109832 RMS(Int)= 0.00028604 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00028604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.06604 0.00000 -0.07974 -0.07995 2.55567 R2 2.07805 -0.01919 0.00000 -0.02857 -0.02857 2.04947 R3 2.63647 0.09239 0.00000 0.11035 0.11054 2.74701 R4 2.63697 0.06241 0.00000 0.06555 0.06514 2.70212 R5 2.07809 -0.01930 0.00000 -0.02874 -0.02874 2.04935 R6 2.63584 -0.06615 0.00000 -0.07988 -0.08009 2.55574 R7 2.07809 -0.01930 0.00000 -0.02874 -0.02874 2.04935 R8 2.07825 -0.01926 0.00000 -0.02869 -0.02869 2.04956 R9 2.63643 0.09242 0.00000 0.11037 0.11056 2.74699 R10 2.02201 0.01535 0.00000 0.02117 0.02117 2.04318 R11 2.02201 0.01538 0.00000 0.02122 0.02122 2.04322 R12 2.63584 0.13935 0.00000 0.16794 0.16835 2.80419 R13 2.02201 0.01538 0.00000 0.02122 0.02122 2.04322 R14 2.02201 0.01534 0.00000 0.02117 0.02117 2.04317 A1 2.09458 -0.00759 0.00000 -0.01463 -0.01455 2.08003 A2 2.09455 0.01522 0.00000 0.02935 0.02919 2.12374 A3 2.09406 -0.00763 0.00000 -0.01472 -0.01464 2.07941 A4 2.09429 0.01816 0.00000 0.01735 0.01659 2.11088 A5 2.09462 -0.00968 0.00000 -0.01014 -0.00976 2.08486 A6 2.09427 -0.00849 0.00000 -0.00721 -0.00683 2.08745 A7 2.09429 0.01816 0.00000 0.01734 0.01658 2.11087 A8 2.09407 -0.00845 0.00000 -0.00712 -0.00673 2.08733 A9 2.09483 -0.00971 0.00000 -0.01022 -0.00984 2.08499 A10 2.09459 -0.00761 0.00000 -0.01465 -0.01457 2.08002 A11 2.09448 0.01525 0.00000 0.02940 0.02924 2.12372 A12 2.09411 -0.00764 0.00000 -0.01475 -0.01467 2.07945 A13 1.86567 0.00672 0.00000 0.00510 0.00539 1.87105 A14 1.86181 0.00734 0.00000 0.00677 0.00702 1.86883 A15 2.09440 -0.03340 0.00000 -0.04672 -0.04580 2.04860 A16 1.91063 -0.01336 0.00000 -0.03641 -0.03685 1.87378 A17 1.86161 0.01644 0.00000 0.03495 0.03469 1.89630 A18 1.86547 0.01577 0.00000 0.03305 0.03281 1.89828 A19 2.09437 -0.03340 0.00000 -0.04672 -0.04580 2.04857 A20 1.86443 0.00697 0.00000 0.00574 0.00603 1.87046 A21 1.86307 0.00709 0.00000 0.00611 0.00637 1.86944 A22 1.86286 0.01621 0.00000 0.03429 0.03404 1.89690 A23 1.86422 0.01601 0.00000 0.03371 0.03346 1.89768 A24 1.91063 -0.01336 0.00000 -0.03641 -0.03685 1.87379 D1 -3.14120 0.00001 0.00000 0.00005 0.00005 -3.14115 D2 0.00072 0.00001 0.00000 0.00002 0.00002 0.00073 D3 -0.00099 0.00001 0.00000 0.00008 0.00008 -0.00091 D4 3.14093 0.00001 0.00000 0.00005 0.00005 3.14097 D5 0.00056 0.00000 0.00000 -0.00002 -0.00002 0.00055 D6 2.12044 0.00431 0.00000 0.01830 0.01844 2.13888 D7 -2.11998 -0.00419 0.00000 -0.01790 -0.01802 -2.13800 D8 3.14078 -0.00001 0.00000 0.00001 0.00001 3.14078 D9 -1.02254 0.00431 0.00000 0.01834 0.01847 -1.00407 D10 1.02023 -0.00419 0.00000 -0.01787 -0.01800 1.00224 D11 0.00060 -0.00002 0.00000 -0.00010 -0.00011 0.00049 D12 -3.14153 0.00005 0.00000 0.00016 0.00016 -3.14137 D13 -3.14132 -0.00002 0.00000 -0.00007 -0.00008 -3.14140 D14 -0.00026 0.00005 0.00000 0.00019 0.00020 -0.00007 D15 -3.14158 0.00010 0.00000 0.00032 0.00033 -3.14126 D16 0.00023 0.00004 0.00000 0.00008 0.00008 0.00031 D17 0.00054 0.00003 0.00000 0.00005 0.00005 0.00059 D18 -3.14083 -0.00003 0.00000 -0.00019 -0.00019 -3.14102 D19 2.11861 0.00441 0.00000 0.01865 0.01879 2.13740 D20 -2.12182 -0.00409 0.00000 -0.01755 -0.01767 -2.13949 D21 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00064 D22 -1.02276 0.00435 0.00000 0.01841 0.01855 -1.00422 D23 1.01999 -0.00415 0.00000 -0.01779 -0.01791 1.00208 D24 3.14116 -0.00006 0.00000 -0.00022 -0.00023 3.14093 D25 0.00026 -0.00001 0.00000 -0.00004 -0.00004 0.00022 D26 -2.12039 0.00019 0.00000 -0.00435 -0.00411 -2.12449 D27 2.12024 -0.00024 0.00000 0.00422 0.00397 2.12421 D28 -2.12100 0.00029 0.00000 -0.00406 -0.00381 -2.12481 D29 2.04153 0.00050 0.00000 -0.00837 -0.00787 2.03366 D30 -0.00103 0.00006 0.00000 0.00020 0.00021 -0.00082 D31 2.11962 -0.00014 0.00000 0.00451 0.00428 2.12390 D32 -0.00102 0.00006 0.00000 0.00020 0.00021 -0.00081 D33 -2.04358 -0.00037 0.00000 0.00877 0.00829 -2.03529 Item Value Threshold Converged? Maximum Force 0.139355 0.000450 NO RMS Force 0.028387 0.000300 NO Maximum Displacement 0.172540 0.001800 NO RMS Displacement 0.054302 0.001200 NO Predicted change in Energy=-5.265714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227003 0.685621 -0.000101 2 6 0 1.883861 1.867796 -0.000028 3 6 0 1.168970 3.106158 -0.001014 4 6 0 -0.183286 3.128497 -0.001480 5 1 0 1.797939 -0.236467 0.001079 6 1 0 2.968306 1.875279 0.000511 7 1 0 1.717870 4.041459 -0.001149 8 1 0 -0.696305 4.084074 -0.002544 9 6 0 -0.967033 1.904233 -0.000621 10 1 0 -1.606646 1.934610 0.870571 11 1 0 -1.606703 1.936141 -0.871744 12 6 0 -0.225128 0.619094 -0.000043 13 1 0 -0.518574 0.049348 -0.870867 14 1 0 -0.517467 0.049853 0.871449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352405 0.000000 3 C 2.421233 1.429899 0.000000 4 C 2.820738 2.421253 1.352441 0.000000 5 H 1.084535 2.106017 3.401287 3.904900 0.000000 6 H 2.108891 1.084472 2.180064 3.391622 2.414380 7 H 3.391548 2.179992 1.084471 2.109003 4.278676 8 H 3.904946 3.401345 2.106079 1.084581 4.988822 9 C 2.509743 2.851126 2.450945 1.453645 3.496808 10 H 3.216770 3.598061 3.136276 2.052265 4.130471 11 H 3.217678 3.598415 3.135518 2.050656 4.132025 12 C 1.453655 2.450937 2.851140 2.509753 2.196540 13 H 2.051857 3.136368 3.598407 3.217050 2.491629 14 H 2.051092 3.135405 3.598091 3.217411 2.490106 6 7 8 9 10 6 H 0.000000 7 H 2.501186 0.000000 8 H 4.278803 2.414551 0.000000 9 C 3.935446 3.431681 2.196590 0.000000 10 H 4.657329 4.031267 2.492237 1.081205 0.000000 11 H 4.657815 4.030271 2.489569 1.081227 1.742316 12 C 3.431621 3.935457 3.496871 1.483916 2.096937 13 H 4.031334 4.657793 4.130930 2.097389 2.787601 14 H 4.030053 4.657367 4.131681 2.097937 2.176837 11 12 13 14 11 H 0.000000 12 C 2.098386 0.000000 13 H 2.178075 1.081228 0.000000 14 H 2.789846 1.081201 1.742316 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105247 -1.410335 -0.000441 2 6 0 1.264995 -0.714645 0.000146 3 6 0 1.264661 0.715254 0.000030 4 6 0 0.104548 1.410403 -0.000104 5 1 0 0.138952 -2.494346 0.000082 6 1 0 2.208044 -1.250123 0.000434 7 1 0 2.207523 1.251062 0.000296 8 1 0 0.137746 2.494476 -0.000506 9 6 0 -1.186141 0.741670 0.000246 10 1 0 -1.725040 1.087103 0.871606 11 1 0 -1.724186 1.089517 -0.870708 12 6 0 -1.185787 -0.742246 -0.000079 13 1 0 -1.724625 -1.088558 -0.871156 14 1 0 -1.723551 -1.089734 0.871160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2235072 5.1958967 2.6896586 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 221.6458003781 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\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000005 0.000264 Ang= 0.03 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) = -230.526114852 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 0.062343181 0.036662632 0.000059846 2 6 0.008216793 -0.055736993 -0.000014983 3 6 -0.044171799 0.034981093 -0.000009033 4 6 0.062963870 0.035691813 0.000148301 5 1 -0.006693885 0.005464329 -0.000051323 6 1 -0.008631726 0.001519796 0.000001055 7 1 -0.003018319 -0.008225278 -0.000036580 8 1 0.001398598 -0.008559436 0.000024402 9 6 -0.040819636 0.013650496 0.000013500 10 1 -0.007975581 0.000728693 0.000413502 11 1 -0.007984181 0.000351181 -0.000421191 12 6 -0.008582977 -0.042167726 -0.000152283 13 1 -0.003456631 -0.007218946 -0.000405397 14 1 -0.003587706 -0.007141652 0.000430184 ------------------------------------------------------------------- Cartesian Forces: Max 0.062963870 RMS 0.022404644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049685399 RMS 0.011948342 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= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1388D-01 Trust test= 9.41D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04535 0.04758 0.06579 Eigenvalues --- 0.06887 0.10717 0.10745 0.10994 0.12989 Eigenvalues --- 0.15946 0.16000 0.16000 0.16001 0.22000 Eigenvalues --- 0.22025 0.22067 0.33710 0.33717 0.33718 Eigenvalues --- 0.33798 0.37230 0.37230 0.37230 0.37371 Eigenvalues --- 0.42252 0.43555 0.44138 0.46456 0.46470 Eigenvalues --- 0.51215 RFO step: Lambda=-3.32815766D-03 EMin= 2.15206574D-02 Quartic linear search produced a step of 0.89415. Iteration 1 RMS(Cart)= 0.04242519 RMS(Int)= 0.00087458 Iteration 2 RMS(Cart)= 0.00090624 RMS(Int)= 0.00051647 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55567 -0.03240 -0.07149 -0.02150 -0.09345 2.46223 R2 2.04947 -0.00817 -0.02555 -0.00333 -0.02888 2.02059 R3 2.74701 0.04104 0.09884 0.01309 0.11231 2.85931 R4 2.70212 0.02954 0.05825 0.01705 0.07441 2.77653 R5 2.04935 -0.00862 -0.02570 -0.00560 -0.03130 2.01806 R6 2.55574 -0.03244 -0.07162 -0.02152 -0.09359 2.46215 R7 2.04935 -0.00862 -0.02570 -0.00560 -0.03130 2.01805 R8 2.04956 -0.00820 -0.02565 -0.00336 -0.02901 2.02055 R9 2.74699 0.04105 0.09886 0.01308 0.11231 2.85930 R10 2.04318 0.00507 0.01893 -0.00531 0.01363 2.05681 R11 2.04322 0.00507 0.01897 -0.00536 0.01361 2.05683 R12 2.80419 0.04969 0.15053 -0.03003 0.12139 2.92558 R13 2.04322 0.00507 0.01897 -0.00539 0.01358 2.05681 R14 2.04317 0.00508 0.01893 -0.00527 0.01365 2.05683 A1 2.08003 -0.00097 -0.01301 0.02513 0.01230 2.09234 A2 2.12374 0.00771 0.02610 0.01646 0.04221 2.16594 A3 2.07941 -0.00674 -0.01309 -0.04159 -0.05451 2.02491 A4 2.11088 0.00578 0.01483 -0.01008 0.00315 2.11403 A5 2.08486 -0.00127 -0.00873 0.02623 0.01830 2.10316 A6 2.08745 -0.00451 -0.00610 -0.01615 -0.02145 2.06600 A7 2.11087 0.00579 0.01482 -0.01005 0.00317 2.11403 A8 2.08733 -0.00449 -0.00602 -0.01608 -0.02129 2.06604 A9 2.08499 -0.00129 -0.00880 0.02612 0.01813 2.10311 A10 2.08002 -0.00097 -0.01303 0.02516 0.01231 2.09232 A11 2.12372 0.00772 0.02614 0.01646 0.04225 2.16597 A12 2.07945 -0.00675 -0.01311 -0.04162 -0.05456 2.02489 A13 1.87105 0.00445 0.00482 0.02652 0.03147 1.90253 A14 1.86883 0.00473 0.00628 0.02820 0.03455 1.90339 A15 2.04860 -0.01350 -0.04095 -0.00641 -0.04540 2.00320 A16 1.87378 -0.00539 -0.03295 -0.01898 -0.05245 1.82134 A17 1.89630 0.00511 0.03102 -0.01453 0.01639 1.91269 A18 1.89828 0.00481 0.02933 -0.01570 0.01359 1.91187 A19 2.04857 -0.01350 -0.04095 -0.00639 -0.04538 2.00320 A20 1.87046 0.00455 0.00539 0.02697 0.03249 1.90295 A21 1.86944 0.00462 0.00570 0.02774 0.03352 1.90296 A22 1.89690 0.00502 0.03044 -0.01463 0.01573 1.91263 A23 1.89768 0.00490 0.02992 -0.01562 0.01424 1.91193 A24 1.87379 -0.00539 -0.03295 -0.01898 -0.05244 1.82134 D1 -3.14115 0.00001 0.00005 -0.00052 -0.00048 3.14155 D2 0.00073 0.00000 0.00002 -0.00076 -0.00076 -0.00002 D3 -0.00091 0.00002 0.00007 0.00099 0.00107 0.00015 D4 3.14097 0.00001 0.00004 0.00075 0.00080 -3.14142 D5 0.00055 -0.00001 -0.00002 -0.00069 -0.00069 -0.00014 D6 2.13888 0.00093 0.01649 -0.00264 0.01382 2.15270 D7 -2.13800 -0.00085 -0.01611 0.00194 -0.01407 -2.15207 D8 3.14078 0.00000 0.00001 0.00087 0.00086 -3.14154 D9 -1.00407 0.00093 0.01651 -0.00108 0.01537 -0.98870 D10 1.00224 -0.00084 -0.01609 0.00350 -0.01253 0.98971 D11 0.00049 -0.00002 -0.00010 -0.00032 -0.00043 0.00005 D12 -3.14137 0.00002 0.00015 0.00046 0.00059 -3.14077 D13 -3.14140 -0.00001 -0.00007 -0.00008 -0.00016 -3.14156 D14 -0.00007 0.00003 0.00018 0.00070 0.00087 0.00080 D15 -3.14126 0.00005 0.00029 -0.00008 0.00024 -3.14102 D16 0.00031 0.00001 0.00007 -0.00064 -0.00057 -0.00026 D17 0.00059 0.00001 0.00005 -0.00085 -0.00080 -0.00021 D18 -3.14102 -0.00003 -0.00017 -0.00141 -0.00161 3.14055 D19 2.13740 0.00098 0.01680 -0.00132 0.01545 2.15285 D20 -2.13949 -0.00080 -0.01580 0.00326 -0.01244 -2.15193 D21 -0.00064 0.00001 0.00002 0.00089 0.00089 0.00025 D22 -1.00422 0.00094 0.01658 -0.00188 0.01467 -0.98955 D23 1.00208 -0.00084 -0.01602 0.00270 -0.01323 0.98885 D24 3.14093 -0.00002 -0.00020 0.00033 0.00011 3.14104 D25 0.00022 -0.00001 -0.00004 -0.00023 -0.00027 -0.00005 D26 -2.12449 -0.00050 -0.00367 -0.01969 -0.02322 -2.14771 D27 2.12421 0.00048 0.00355 0.01946 0.02287 2.14708 D28 -2.12481 -0.00044 -0.00341 -0.01915 -0.02239 -2.14721 D29 2.03366 -0.00093 -0.00704 -0.03861 -0.04534 1.98832 D30 -0.00082 0.00005 0.00018 0.00054 0.00075 -0.00007 D31 2.12390 0.00054 0.00382 0.02000 0.02369 2.14760 D32 -0.00081 0.00005 0.00019 0.00053 0.00074 -0.00007 D33 -2.03529 0.00102 0.00741 0.03969 0.04683 -1.98846 Item Value Threshold Converged? Maximum Force 0.049685 0.000450 NO RMS Force 0.011948 0.000300 NO Maximum Displacement 0.127196 0.001800 NO RMS Displacement 0.042230 0.001200 NO Predicted change in Energy=-1.095959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274507 0.715593 0.000238 2 6 0 1.903750 1.856532 -0.000074 3 6 0 1.169160 3.128991 -0.000619 4 6 0 -0.133500 3.154627 -0.000745 5 1 0 1.829058 -0.198613 0.000593 6 1 0 2.971231 1.886812 0.000042 7 1 0 1.729157 4.038293 -0.001629 8 1 0 -0.647852 4.092012 -0.001674 9 6 0 -1.006299 1.918654 -0.000690 10 1 0 -1.672972 1.955523 0.858865 11 1 0 -1.672547 1.954059 -0.860653 12 6 0 -0.232296 0.577874 -0.000112 13 1 0 -0.534030 -0.017961 -0.859523 14 1 0 -0.534560 -0.016699 0.860000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.302954 0.000000 3 C 2.415696 1.469276 0.000000 4 C 2.816269 2.415665 1.302912 0.000000 5 H 1.069252 2.056503 3.392406 3.885339 0.000000 6 H 2.061705 1.067910 2.188714 3.353612 2.377721 7 H 3.353662 2.188736 1.067909 2.061640 4.238085 8 H 3.885315 3.392351 2.056439 1.069228 4.954246 9 C 2.578649 2.910712 2.489485 1.513078 3.538654 10 H 3.310936 3.679744 3.192718 2.132311 4.200137 11 H 3.310598 3.679675 3.193027 2.132949 4.199641 12 C 1.513084 2.489510 2.910717 2.578646 2.202752 13 H 2.132626 3.192984 3.679929 3.311078 2.521234 14 H 2.132643 3.192817 3.679496 3.310444 2.521580 6 7 8 9 10 6 H 0.000000 7 H 2.484275 0.000000 8 H 4.238003 2.377615 0.000000 9 C 3.977657 3.460576 2.202719 0.000000 10 H 4.723444 4.080792 2.521108 1.088415 0.000000 11 H 4.723346 4.080876 2.521644 1.088428 1.719519 12 C 3.460622 3.977663 3.538623 1.548151 2.170554 13 H 4.080914 4.723473 4.200088 2.170509 2.853890 14 H 4.080865 4.723323 4.199622 2.170004 2.277201 11 12 13 14 11 H 0.000000 12 C 2.169962 0.000000 13 H 2.277078 1.088417 0.000000 14 H 2.852989 1.088427 1.719523 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151516 -1.408169 0.000061 2 6 0 1.267002 -0.734833 0.000023 3 6 0 1.267222 0.734444 0.000044 4 6 0 0.151978 1.408100 0.000163 5 1 0 0.174549 -2.477173 0.000003 6 1 0 2.206550 -1.242456 -0.000045 7 1 0 2.206901 1.241819 -0.000757 8 1 0 0.175349 2.477073 -0.000353 9 6 0 -1.221945 0.774270 -0.000044 10 1 0 -1.780836 1.139267 0.859644 11 1 0 -1.781178 1.138449 -0.859874 12 6 0 -1.222202 -0.773881 -0.000063 13 1 0 -1.781458 -1.138629 -0.859622 14 1 0 -1.781309 -1.137934 0.859901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1252570 5.0282495 2.6164596 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 219.3808574405 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\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000002 0.000199 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) = -230.538391964 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 -0.008491544 -0.019877775 -0.000013736 2 6 0.007022095 0.015908663 0.000009196 3 6 0.017338617 -0.001877840 -0.000045702 4 6 -0.021513076 0.002576012 -0.000122948 5 1 0.001053543 -0.004404916 0.000004876 6 1 0.003750026 0.001072967 0.000004006 7 1 0.002812092 0.002708700 0.000042702 8 1 -0.003298410 0.003131610 0.000017655 9 6 -0.008936991 0.002747581 -0.000015675 10 1 0.003301238 0.001319929 0.000842865 11 1 0.003318338 0.001475222 -0.000833909 12 6 -0.002086945 -0.009113596 0.000128622 13 1 0.002845572 0.002197674 -0.000846812 14 1 0.002885446 0.002135769 0.000828859 ------------------------------------------------------------------- Cartesian Forces: Max 0.021513076 RMS 0.006626443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022401399 RMS 0.004292764 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 9.5634D-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 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04613 0.04804 0.06583 Eigenvalues --- 0.06932 0.10441 0.10498 0.10818 0.12792 Eigenvalues --- 0.15526 0.16000 0.16000 0.16001 0.21927 Eigenvalues --- 0.22000 0.22276 0.33687 0.33715 0.33718 Eigenvalues --- 0.34098 0.36218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37521 0.42236 0.44391 0.46468 0.47062 Eigenvalues --- 0.55110 RFO step: Lambda=-2.18616477D-03 EMin= 2.15210264D-02 Quartic linear search produced a step of -0.13465. Iteration 1 RMS(Cart)= 0.01371211 RMS(Int)= 0.00006628 Iteration 2 RMS(Cart)= 0.00007200 RMS(Int)= 0.00003674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46223 0.02234 0.01258 0.02563 0.03824 2.50047 R2 2.02059 0.00431 0.00389 0.00601 0.00990 2.03049 R3 2.85931 0.00081 -0.01512 0.02071 0.00556 2.86487 R4 2.77653 0.00439 -0.01002 0.02148 0.01153 2.78806 R5 2.01806 0.00378 0.00421 0.00426 0.00848 2.02654 R6 2.46215 0.02240 0.01260 0.02573 0.03837 2.50052 R7 2.01805 0.00378 0.00421 0.00427 0.00848 2.02654 R8 2.02055 0.00433 0.00391 0.00604 0.00994 2.03049 R9 2.85930 0.00081 -0.01512 0.02071 0.00556 2.86486 R10 2.05681 -0.00131 -0.00183 -0.00055 -0.00239 2.05442 R11 2.05683 -0.00132 -0.00183 -0.00059 -0.00242 2.05441 R12 2.92558 0.00956 -0.01635 0.03896 0.02255 2.94813 R13 2.05681 -0.00132 -0.00183 -0.00059 -0.00242 2.05439 R14 2.05683 -0.00131 -0.00184 -0.00055 -0.00239 2.05444 A1 2.09234 0.00323 -0.00166 0.01566 0.01400 2.10633 A2 2.16594 -0.00367 -0.00568 -0.00611 -0.01178 2.15417 A3 2.02491 0.00044 0.00734 -0.00955 -0.00222 2.02269 A4 2.11403 0.00020 -0.00042 0.00426 0.00395 2.11797 A5 2.10316 0.00088 -0.00246 0.00611 0.00359 2.10675 A6 2.06600 -0.00107 0.00289 -0.01037 -0.00754 2.05846 A7 2.11403 0.00019 -0.00043 0.00426 0.00394 2.11798 A8 2.06604 -0.00108 0.00287 -0.01039 -0.00757 2.05847 A9 2.10311 0.00089 -0.00244 0.00612 0.00363 2.10674 A10 2.09232 0.00324 -0.00166 0.01569 0.01402 2.10635 A11 2.16597 -0.00369 -0.00569 -0.00614 -0.01181 2.15416 A12 2.02489 0.00044 0.00735 -0.00955 -0.00221 2.02268 A13 1.90253 -0.00235 -0.00424 -0.01043 -0.01466 1.88787 A14 1.90339 -0.00247 -0.00465 -0.01087 -0.01551 1.88787 A15 2.00320 0.00348 0.00611 0.00186 0.00785 2.01104 A16 1.82134 0.00214 0.00706 0.01236 0.01934 1.84068 A17 1.91269 -0.00053 -0.00221 0.00379 0.00157 1.91426 A18 1.91187 -0.00040 -0.00183 0.00422 0.00237 1.91424 A19 2.00320 0.00349 0.00611 0.00187 0.00786 2.01105 A20 1.90295 -0.00241 -0.00437 -0.01069 -0.01506 1.88789 A21 1.90296 -0.00242 -0.00451 -0.01061 -0.01512 1.88785 A22 1.91263 -0.00050 -0.00212 0.00378 0.00165 1.91428 A23 1.91193 -0.00043 -0.00192 0.00422 0.00229 1.91422 A24 1.82134 0.00214 0.00706 0.01235 0.01934 1.84068 D1 3.14155 -0.00002 0.00007 -0.00020 -0.00014 3.14141 D2 -0.00002 -0.00001 0.00010 -0.00031 -0.00020 -0.00022 D3 0.00015 -0.00002 -0.00014 -0.00032 -0.00046 -0.00031 D4 -3.14142 -0.00001 -0.00011 -0.00042 -0.00053 3.14124 D5 -0.00014 0.00001 0.00009 0.00028 0.00037 0.00022 D6 2.15270 -0.00002 -0.00186 -0.00175 -0.00363 2.14908 D7 -2.15207 -0.00003 0.00190 0.00165 0.00356 -2.14852 D8 -3.14154 0.00001 -0.00012 0.00016 0.00005 -3.14149 D9 -0.98870 -0.00002 -0.00207 -0.00186 -0.00394 -0.99264 D10 0.98971 -0.00003 0.00169 0.00154 0.00324 0.99295 D11 0.00005 0.00001 0.00006 0.00008 0.00014 0.00019 D12 -3.14077 -0.00002 -0.00008 -0.00069 -0.00077 -3.14154 D13 -3.14156 0.00001 0.00002 0.00018 0.00020 -3.14136 D14 0.00080 -0.00003 -0.00012 -0.00059 -0.00070 0.00009 D15 -3.14102 -0.00003 -0.00003 -0.00054 -0.00058 3.14158 D16 -0.00026 0.00000 0.00008 0.00019 0.00027 0.00000 D17 -0.00021 0.00000 0.00011 0.00024 0.00034 0.00014 D18 3.14055 0.00003 0.00022 0.00097 0.00119 -3.14144 D19 2.15285 -0.00004 -0.00208 -0.00203 -0.00412 2.14873 D20 -2.15193 -0.00005 0.00168 0.00139 0.00308 -2.14886 D21 0.00025 0.00000 -0.00012 -0.00021 -0.00032 -0.00007 D22 -0.98955 -0.00001 -0.00198 -0.00131 -0.00330 -0.99285 D23 0.98885 -0.00001 0.00178 0.00211 0.00390 0.99275 D24 3.14104 0.00003 -0.00001 0.00051 0.00050 3.14153 D25 -0.00005 0.00000 0.00004 -0.00002 0.00002 -0.00003 D26 -2.14771 0.00103 0.00313 0.00977 0.01292 -2.13480 D27 2.14708 -0.00101 -0.00308 -0.00935 -0.01245 2.13463 D28 -2.14721 0.00099 0.00302 0.00943 0.01246 -2.13475 D29 1.98832 0.00203 0.00611 0.01921 0.02535 2.01367 D30 -0.00007 -0.00001 -0.00010 0.00009 -0.00001 -0.00008 D31 2.14760 -0.00105 -0.00319 -0.00970 -0.01291 2.13468 D32 -0.00007 -0.00002 -0.00010 0.00008 -0.00002 -0.00008 D33 -1.98846 -0.00206 -0.00631 -0.01903 -0.02538 -2.01384 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.004293 0.000300 NO Maximum Displacement 0.056114 0.001800 NO RMS Displacement 0.013721 0.001200 NO Predicted change in Energy=-1.395367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276406 0.695936 0.000136 2 6 0 1.910857 1.857102 -0.000140 3 6 0 1.173230 3.134850 -0.000956 4 6 0 -0.149617 3.166114 -0.001223 5 1 0 1.824402 -0.228308 0.000566 6 1 0 2.982563 1.895576 0.000266 7 1 0 1.742488 4.043686 -0.001195 8 1 0 -0.675959 4.102860 -0.001810 9 6 0 -1.014352 1.920902 -0.000723 10 1 0 -1.671355 1.964829 0.864329 11 1 0 -1.671119 1.963963 -0.865994 12 6 0 -0.234363 0.569797 0.000044 13 1 0 -0.525112 -0.021284 -0.864802 14 1 0 -0.525263 -0.020327 0.865521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323191 0.000000 3 C 2.441096 1.475376 0.000000 4 C 2.852249 2.441120 1.323216 0.000000 5 H 1.074489 2.087201 3.425618 3.926685 0.000000 6 H 2.085691 1.072397 2.193055 3.380063 2.419136 7 H 3.380039 2.193057 1.072398 2.085712 4.272779 8 H 3.926686 3.425646 2.087233 1.074491 5.001083 9 C 2.597713 2.925904 2.501836 1.516021 3.560565 10 H 3.323584 3.686618 3.195204 2.123194 4.216189 11 H 3.323549 3.686689 3.195245 2.123197 4.216118 12 C 1.516026 2.501824 2.925888 2.597701 2.208050 13 H 2.123202 3.195296 3.686703 3.323593 2.512357 14 H 2.123189 3.195119 3.686571 3.323516 2.512435 6 7 8 9 10 6 H 0.000000 7 H 2.480356 0.000000 8 H 4.272809 2.419171 0.000000 9 C 3.996995 3.479422 2.208043 0.000000 10 H 4.733957 4.089633 2.512407 1.087151 0.000000 11 H 4.734115 4.089724 2.512377 1.087149 1.730323 12 C 3.479412 3.996980 3.560555 1.560086 2.181295 13 H 4.089802 4.734111 4.216168 2.181301 2.872004 14 H 4.089522 4.733930 4.216117 2.181274 2.292242 11 12 13 14 11 H 0.000000 12 C 2.181282 0.000000 13 H 2.292278 1.087138 0.000000 14 H 2.872027 1.087161 1.730323 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145762 -1.426072 -0.000098 2 6 0 1.275531 -0.737265 0.000054 3 6 0 1.275037 0.738111 -0.000031 4 6 0 0.144786 1.426177 -0.000044 5 1 0 0.158630 -2.500484 -0.000200 6 1 0 2.223086 -1.239436 0.000284 7 1 0 2.222254 1.240920 0.000052 8 1 0 0.156922 2.500599 -0.000098 9 6 0 -1.226455 0.779633 0.000030 10 1 0 -1.773680 1.145538 0.865221 11 1 0 -1.773775 1.145528 -0.865102 12 6 0 -1.225920 -0.780453 0.000024 13 1 0 -1.773049 -1.146750 -0.865045 14 1 0 -1.772834 -1.146703 0.865278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0290475 4.9909235 2.5821964 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 217.9741465800 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\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 0.000002 -0.000248 Ang= -0.03 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) = -230.539561479 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.002726403 0.004937050 0.000009266 2 6 -0.004117236 -0.004047480 -0.000001755 3 6 -0.005594846 -0.001535987 0.000023039 4 6 0.005669895 -0.000108167 -0.000001134 5 1 0.000240261 0.000346882 0.000006751 6 1 0.000209732 -0.000008606 -0.000013201 7 1 0.000096496 0.000185542 -0.000007563 8 1 0.000423788 0.000034521 0.000000613 9 6 -0.003164878 0.001933903 -0.000008497 10 1 0.001393860 -0.000439982 0.000153356 11 1 0.001391476 -0.000438359 -0.000153502 12 6 0.000092924 -0.003710186 0.000006516 13 1 0.000311056 0.001423517 -0.000160266 14 1 0.000321069 0.001427353 0.000146379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005669895 RMS 0.001997398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006021905 RMS 0.001100979 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= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 1.4270D+00 2.7968D-01 Trust test= 8.38D-01 RLast= 9.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04619 0.04811 0.06400 Eigenvalues --- 0.06573 0.10492 0.10522 0.11121 0.12808 Eigenvalues --- 0.15610 0.16000 0.16000 0.16004 0.21790 Eigenvalues --- 0.21968 0.22000 0.33466 0.33709 0.33717 Eigenvalues --- 0.33718 0.35597 0.37230 0.37230 0.37230 Eigenvalues --- 0.38375 0.42335 0.44542 0.46468 0.46687 Eigenvalues --- 0.69526 RFO step: Lambda=-1.31151101D-04 EMin= 2.15209748D-02 Quartic linear search produced a step of -0.13048. Iteration 1 RMS(Cart)= 0.00340950 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50047 -0.00599 -0.00499 -0.00378 -0.00877 2.49170 R2 2.03049 -0.00018 -0.00129 0.00156 0.00027 2.03076 R3 2.86487 -0.00038 -0.00073 0.00096 0.00023 2.86511 R4 2.78806 -0.00107 -0.00150 -0.00017 -0.00167 2.78639 R5 2.02654 0.00021 -0.00111 0.00226 0.00116 2.02769 R6 2.50052 -0.00602 -0.00501 -0.00382 -0.00882 2.49169 R7 2.02654 0.00021 -0.00111 0.00226 0.00115 2.02769 R8 2.03049 -0.00018 -0.00130 0.00156 0.00026 2.03076 R9 2.86486 -0.00037 -0.00073 0.00097 0.00024 2.86511 R10 2.05442 -0.00074 0.00031 -0.00220 -0.00188 2.05253 R11 2.05441 -0.00074 0.00032 -0.00220 -0.00188 2.05253 R12 2.94813 0.00064 -0.00294 0.00695 0.00400 2.95214 R13 2.05439 -0.00073 0.00032 -0.00218 -0.00187 2.05253 R14 2.05444 -0.00074 0.00031 -0.00221 -0.00190 2.05254 A1 2.10633 -0.00026 -0.00183 0.00104 -0.00079 2.10555 A2 2.15417 -0.00025 0.00154 -0.00304 -0.00150 2.15266 A3 2.02269 0.00052 0.00029 0.00200 0.00229 2.02498 A4 2.11797 0.00095 -0.00051 0.00293 0.00242 2.12039 A5 2.10675 -0.00049 -0.00047 -0.00042 -0.00089 2.10586 A6 2.05846 -0.00046 0.00098 -0.00251 -0.00153 2.05694 A7 2.11798 0.00095 -0.00051 0.00292 0.00241 2.12039 A8 2.05847 -0.00046 0.00099 -0.00251 -0.00152 2.05694 A9 2.10674 -0.00049 -0.00047 -0.00041 -0.00089 2.10585 A10 2.10635 -0.00027 -0.00183 0.00103 -0.00081 2.10554 A11 2.15416 -0.00025 0.00154 -0.00304 -0.00149 2.15266 A12 2.02268 0.00052 0.00029 0.00201 0.00230 2.02498 A13 1.88787 0.00035 0.00191 -0.00234 -0.00044 1.88743 A14 1.88787 0.00035 0.00202 -0.00249 -0.00047 1.88740 A15 2.01104 -0.00069 -0.00102 0.00012 -0.00091 2.01014 A16 1.84068 0.00070 -0.00252 0.01310 0.01059 1.85127 A17 1.91426 -0.00029 -0.00020 -0.00364 -0.00385 1.91041 A18 1.91424 -0.00028 -0.00031 -0.00344 -0.00375 1.91049 A19 2.01105 -0.00070 -0.00103 0.00011 -0.00092 2.01013 A20 1.88789 0.00036 0.00197 -0.00239 -0.00043 1.88746 A21 1.88785 0.00035 0.00197 -0.00244 -0.00047 1.88737 A22 1.91428 -0.00028 -0.00022 -0.00361 -0.00383 1.91045 A23 1.91422 -0.00028 -0.00030 -0.00347 -0.00377 1.91045 A24 1.84068 0.00070 -0.00252 0.01310 0.01059 1.85127 D1 3.14141 0.00000 0.00002 0.00012 0.00014 3.14155 D2 -0.00022 0.00001 0.00003 0.00021 0.00024 0.00002 D3 -0.00031 0.00001 0.00006 0.00020 0.00026 -0.00005 D4 3.14124 0.00001 0.00007 0.00029 0.00036 -3.14159 D5 0.00022 0.00000 -0.00005 -0.00008 -0.00013 0.00009 D6 2.14908 -0.00059 0.00047 -0.00658 -0.00611 2.14297 D7 -2.14852 0.00058 -0.00046 0.00627 0.00580 -2.14272 D8 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14151 D9 -0.99264 -0.00058 0.00051 -0.00651 -0.00599 -0.99863 D10 0.99295 0.00058 -0.00042 0.00634 0.00592 0.99887 D11 0.00019 -0.00001 -0.00002 -0.00020 -0.00022 -0.00002 D12 -3.14154 0.00000 0.00010 -0.00002 0.00008 -3.14146 D13 -3.14136 -0.00001 -0.00003 -0.00029 -0.00032 3.14151 D14 0.00009 0.00000 0.00009 -0.00011 -0.00002 0.00007 D15 3.14158 0.00000 0.00008 0.00002 0.00010 -3.14151 D16 0.00000 0.00000 -0.00004 0.00008 0.00005 0.00005 D17 0.00014 -0.00001 -0.00004 -0.00016 -0.00020 -0.00007 D18 -3.14144 -0.00001 -0.00016 -0.00010 -0.00025 3.14149 D19 2.14873 -0.00058 0.00054 -0.00648 -0.00594 2.14280 D20 -2.14886 0.00058 -0.00040 0.00637 0.00597 -2.14289 D21 -0.00007 0.00000 0.00004 0.00002 0.00007 -0.00001 D22 -0.99285 -0.00058 0.00043 -0.00642 -0.00598 -0.99883 D23 0.99275 0.00058 -0.00051 0.00643 0.00592 0.99867 D24 3.14153 0.00000 -0.00006 0.00008 0.00002 3.14155 D25 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D26 -2.13480 0.00026 -0.00169 0.00587 0.00418 -2.13061 D27 2.13463 -0.00026 0.00162 -0.00588 -0.00426 2.13038 D28 -2.13475 0.00026 -0.00163 0.00583 0.00420 -2.13055 D29 2.01367 0.00052 -0.00331 0.01173 0.00841 2.02208 D30 -0.00008 0.00000 0.00000 -0.00003 -0.00003 -0.00011 D31 2.13468 -0.00026 0.00169 -0.00592 -0.00423 2.13045 D32 -0.00008 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D33 -2.01384 -0.00052 0.00331 -0.01178 -0.00846 -2.02230 Item Value Threshold Converged? Maximum Force 0.006022 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.009225 0.001800 NO RMS Displacement 0.003409 0.001200 NO Predicted change in Energy=-9.400512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276551 0.696182 0.000240 2 6 0 1.905975 1.854804 -0.000138 3 6 0 1.168786 3.131786 -0.000845 4 6 0 -0.149314 3.166116 -0.001153 5 1 0 1.827579 -0.226421 0.000714 6 1 0 2.978233 1.894938 0.000007 7 1 0 1.739750 4.040272 -0.001248 8 1 0 -0.672709 4.104673 -0.001749 9 6 0 -1.015262 1.921592 -0.000752 10 1 0 -1.667240 1.963512 0.866945 11 1 0 -1.666910 1.962764 -0.868732 12 6 0 -0.234225 0.568647 0.000056 13 1 0 -0.524104 -0.017045 -0.867502 14 1 0 -0.524304 -0.016125 0.868176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318552 0.000000 3 C 2.437987 1.474494 0.000000 4 C 2.851959 2.437981 1.318547 0.000000 5 H 1.074629 2.082701 3.422216 3.926502 0.000000 6 H 2.081523 1.073009 2.191778 3.376010 2.413331 7 H 3.376017 2.191781 1.073009 2.081516 4.267597 8 H 3.926503 3.422210 2.082694 1.074630 5.000981 9 C 2.598853 2.922001 2.496925 1.516149 3.563104 10 H 3.320122 3.678521 3.187627 2.122251 4.214252 11 H 3.320136 3.678534 3.187634 2.122227 4.214252 12 C 1.516149 2.496929 2.922006 2.598857 2.209790 13 H 2.122270 3.187699 3.678602 3.320173 2.515562 14 H 2.122209 3.187570 3.678464 3.320092 2.515565 6 7 8 9 10 6 H 0.000000 7 H 2.477155 0.000000 8 H 4.267587 2.413318 0.000000 9 C 3.993584 3.475471 2.209793 0.000000 10 H 4.726172 4.083414 2.515609 1.086154 0.000000 11 H 4.726167 4.083369 2.515526 1.086154 1.735678 12 C 3.475476 3.993590 3.563109 1.562203 2.179605 13 H 4.083457 4.726231 4.214282 2.179635 2.870135 14 H 4.083338 4.726119 4.214234 2.179638 2.285885 11 12 13 14 11 H 0.000000 12 C 2.179665 0.000000 13 H 2.285968 1.086151 0.000000 14 H 2.870261 1.086157 1.735678 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146628 -1.425997 -0.000029 2 6 0 1.271085 -0.737394 0.000011 3 6 0 1.271258 0.737100 0.000037 4 6 0 0.146965 1.425961 -0.000003 5 1 0 0.162454 -2.500510 -0.000088 6 1 0 2.219719 -1.238833 -0.000030 7 1 0 2.220006 1.238322 -0.000053 8 1 0 0.163047 2.500471 -0.000064 9 6 0 -1.225277 0.781244 -0.000015 10 1 0 -1.768978 1.143144 0.867826 11 1 0 -1.768950 1.143194 -0.867852 12 6 0 -1.225463 -0.780959 0.000016 13 1 0 -1.769321 -1.142774 -0.867758 14 1 0 -1.769150 -1.142740 0.867920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0292931 5.0082952 2.5873991 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 218.1814341012 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\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000002 0.000227 Ang= -0.03 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) = -230.539664141 A.U. after 9 cycles NFock= 9 Conv=0.57D-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 0.000020863 0.000198302 -0.000004810 2 6 -0.000058058 0.000392080 -0.000001184 3 6 0.000316336 -0.000247373 -0.000010946 4 6 0.000175537 -0.000079689 0.000002627 5 1 -0.000111085 0.000222991 0.000000267 6 1 -0.000137655 0.000110302 0.000001792 7 1 0.000027396 -0.000174799 0.000005795 8 1 0.000137059 -0.000208893 0.000001055 9 6 -0.001317638 0.001202628 0.000005215 10 1 0.000312927 -0.000214676 -0.000077484 11 1 0.000315370 -0.000222818 0.000075886 12 6 0.000384021 -0.001741227 0.000005923 13 1 -0.000029255 0.000380429 0.000074529 14 1 -0.000035819 0.000382743 -0.000078665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741227 RMS 0.000424103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738088 RMS 0.000177116 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=-9.40D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 1.4270D+00 9.5193D-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 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04641 0.04836 0.05950 Eigenvalues --- 0.06593 0.10460 0.10492 0.10504 0.12787 Eigenvalues --- 0.15611 0.15950 0.16000 0.16000 0.21987 Eigenvalues --- 0.22000 0.22732 0.33458 0.33713 0.33718 Eigenvalues --- 0.33733 0.35032 0.37230 0.37230 0.37230 Eigenvalues --- 0.38496 0.42342 0.43890 0.46468 0.46499 Eigenvalues --- 0.71313 RFO step: Lambda=-9.93108463D-06 EMin= 2.15209108D-02 Quartic linear search produced a step of 0.10701. Iteration 1 RMS(Cart)= 0.00097017 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49170 0.00000 -0.00094 0.00072 -0.00022 2.49148 R2 2.03076 -0.00025 0.00003 -0.00075 -0.00072 2.03003 R3 2.86511 0.00008 0.00003 0.00063 0.00065 2.86576 R4 2.78639 -0.00067 -0.00018 -0.00136 -0.00154 2.78485 R5 2.02769 -0.00013 0.00012 -0.00044 -0.00031 2.02738 R6 2.49169 0.00000 -0.00094 0.00074 -0.00020 2.49149 R7 2.02769 -0.00013 0.00012 -0.00044 -0.00031 2.02738 R8 2.03076 -0.00025 0.00003 -0.00076 -0.00073 2.03003 R9 2.86511 0.00008 0.00003 0.00062 0.00065 2.86576 R10 2.05253 -0.00026 -0.00020 -0.00069 -0.00089 2.05165 R11 2.05253 -0.00026 -0.00020 -0.00069 -0.00089 2.05164 R12 2.95214 0.00074 0.00043 0.00250 0.00293 2.95506 R13 2.05253 -0.00026 -0.00020 -0.00068 -0.00088 2.05164 R14 2.05254 -0.00026 -0.00020 -0.00069 -0.00089 2.05165 A1 2.10555 -0.00013 -0.00008 -0.00048 -0.00056 2.10499 A2 2.15266 0.00022 -0.00016 0.00116 0.00100 2.15366 A3 2.02498 -0.00009 0.00024 -0.00068 -0.00044 2.02454 A4 2.12039 0.00004 0.00026 -0.00025 0.00001 2.12040 A5 2.10586 0.00010 -0.00010 0.00104 0.00095 2.10680 A6 2.05694 -0.00014 -0.00016 -0.00079 -0.00095 2.05599 A7 2.12039 0.00004 0.00026 -0.00025 0.00001 2.12040 A8 2.05694 -0.00014 -0.00016 -0.00080 -0.00096 2.05598 A9 2.10585 0.00010 -0.00010 0.00105 0.00095 2.10680 A10 2.10554 -0.00013 -0.00009 -0.00047 -0.00055 2.10499 A11 2.15266 0.00022 -0.00016 0.00116 0.00100 2.15366 A12 2.02498 -0.00009 0.00025 -0.00069 -0.00044 2.02454 A13 1.88743 0.00019 -0.00005 0.00113 0.00108 1.88851 A14 1.88740 0.00020 -0.00005 0.00115 0.00110 1.88850 A15 2.01014 -0.00026 -0.00010 -0.00091 -0.00101 2.00913 A16 1.85127 0.00012 0.00113 0.00187 0.00300 1.85427 A17 1.91041 -0.00011 -0.00041 -0.00144 -0.00185 1.90856 A18 1.91049 -0.00011 -0.00040 -0.00151 -0.00191 1.90857 A19 2.01013 -0.00025 -0.00010 -0.00090 -0.00100 2.00913 A20 1.88746 0.00019 -0.00005 0.00110 0.00105 1.88851 A21 1.88737 0.00020 -0.00005 0.00118 0.00112 1.88849 A22 1.91045 -0.00011 -0.00041 -0.00146 -0.00187 1.90858 A23 1.91045 -0.00011 -0.00040 -0.00149 -0.00189 1.90855 A24 1.85127 0.00012 0.00113 0.00187 0.00300 1.85427 D1 3.14155 0.00000 0.00001 0.00000 0.00002 3.14157 D2 0.00002 0.00000 0.00003 -0.00007 -0.00004 -0.00003 D3 -0.00005 0.00000 0.00003 -0.00005 -0.00002 -0.00007 D4 -3.14159 0.00000 0.00004 -0.00012 -0.00008 3.14152 D5 0.00009 0.00000 -0.00001 0.00003 0.00002 0.00011 D6 2.14297 -0.00017 -0.00065 -0.00166 -0.00231 2.14066 D7 -2.14272 0.00017 0.00062 0.00169 0.00231 -2.14040 D8 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D9 -0.99863 -0.00017 -0.00064 -0.00170 -0.00235 -1.00098 D10 0.99887 0.00017 0.00063 0.00164 0.00228 1.00114 D11 -0.00002 0.00000 -0.00002 0.00005 0.00002 0.00000 D12 -3.14146 0.00000 0.00001 -0.00015 -0.00015 3.14158 D13 3.14151 0.00000 -0.00003 0.00012 0.00008 -3.14159 D14 0.00007 0.00000 0.00000 -0.00008 -0.00009 -0.00002 D15 -3.14151 0.00000 0.00001 -0.00006 -0.00005 -3.14155 D16 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D17 -0.00007 0.00000 -0.00002 0.00015 0.00013 0.00006 D18 3.14149 0.00000 -0.00003 0.00018 0.00015 -3.14154 D19 2.14280 -0.00017 -0.00064 -0.00162 -0.00226 2.14053 D20 -2.14289 0.00017 0.00064 0.00172 0.00236 -2.14053 D21 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D22 -0.99883 -0.00017 -0.00064 -0.00160 -0.00224 -1.00107 D23 0.99867 0.00017 0.00063 0.00175 0.00239 1.00105 D24 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D25 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D26 -2.13061 0.00001 0.00045 0.00032 0.00077 -2.12984 D27 2.13038 -0.00001 -0.00046 -0.00026 -0.00071 2.12966 D28 -2.13055 0.00001 0.00045 0.00027 0.00072 -2.12983 D29 2.02208 0.00002 0.00090 0.00060 0.00150 2.02359 D30 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D31 2.13045 -0.00001 -0.00045 -0.00031 -0.00077 2.12968 D32 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D33 -2.02230 -0.00002 -0.00091 -0.00056 -0.00147 -2.02377 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.000970 0.001200 YES Predicted change in Energy=-5.975425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276460 0.696660 0.000216 2 6 0 1.905823 1.855183 -0.000179 3 6 0 1.169041 3.131461 -0.000897 4 6 0 -0.148951 3.165799 -0.001171 5 1 0 1.827814 -0.225301 0.000713 6 1 0 2.977876 1.896331 0.000015 7 1 0 1.740787 4.039259 -0.001175 8 1 0 -0.671632 4.104313 -0.001733 9 6 0 -1.016346 1.921863 -0.000745 10 1 0 -1.666841 1.962276 0.867549 11 1 0 -1.666493 1.961451 -0.869337 12 6 0 -0.234530 0.567579 0.000070 13 1 0 -0.524985 -0.016056 -0.868097 14 1 0 -0.525218 -0.015122 0.868789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318436 0.000000 3 C 2.437170 1.473681 0.000000 4 C 2.851043 2.437173 1.318439 0.000000 5 H 1.074246 2.081946 3.420795 3.925196 0.000000 6 H 2.081832 1.072842 2.190304 3.374700 2.413289 7 H 3.374696 2.190303 1.072842 2.081837 4.265449 8 H 3.925196 3.420799 2.081950 1.074246 4.999280 9 C 2.599632 2.922930 2.497808 1.516493 3.563645 10 H 3.319198 3.678091 3.188012 2.123001 4.213017 11 H 3.319155 3.678066 3.188002 2.122992 4.212962 12 C 1.516494 2.497806 2.922927 2.599629 2.209507 13 H 2.123002 3.188047 3.678128 3.319211 2.516799 14 H 2.122992 3.187962 3.678022 3.319136 2.516841 6 7 8 9 10 6 H 0.000000 7 H 2.474375 0.000000 8 H 4.265454 2.413296 0.000000 9 C 3.994304 3.476370 2.209506 0.000000 10 H 4.725501 4.084173 2.516826 1.085684 0.000000 11 H 4.725481 4.084182 2.516811 1.085684 1.736885 12 C 3.476368 3.994301 3.563642 1.563752 2.179269 13 H 4.084223 4.725553 4.213019 2.179281 2.868815 14 H 4.084126 4.725422 4.212954 2.179267 2.283288 11 12 13 14 11 H 0.000000 12 C 2.179281 0.000000 13 H 2.283326 1.085683 0.000000 14 H 2.868872 1.085685 1.736886 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147185 -1.425511 -0.000034 2 6 0 1.271413 -0.736755 0.000001 3 6 0 1.271313 0.736926 0.000013 4 6 0 0.146989 1.425532 -0.000010 5 1 0 0.163813 -2.499628 -0.000067 6 1 0 2.220469 -1.237039 0.000024 7 1 0 2.220302 1.237336 0.000058 8 1 0 0.163469 2.499651 -0.000040 9 6 0 -1.226092 0.781793 -0.000013 10 1 0 -1.769341 1.141548 0.868415 11 1 0 -1.769313 1.141519 -0.868470 12 6 0 -1.225984 -0.781959 0.000029 13 1 0 -1.769233 -1.141807 -0.868360 14 1 0 -1.769106 -1.141740 0.868526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0312953 5.0050840 2.5871832 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 218.1790392496 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\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 -0.000093 Ang= 0.01 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) = -230.539670339 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.000169780 -0.000096435 0.000002773 2 6 -0.000077391 0.000272799 0.000000116 3 6 0.000193771 -0.000202936 0.000004107 4 6 -0.000163965 -0.000098778 0.000000224 5 1 0.000040363 -0.000058870 0.000000598 6 1 -0.000005092 -0.000065564 -0.000002169 7 1 -0.000059754 0.000028632 -0.000002636 8 1 -0.000030434 0.000064643 0.000001689 9 6 -0.000112352 0.000502550 -0.000002671 10 1 -0.000005618 0.000014509 -0.000022207 11 1 -0.000006222 0.000012571 0.000021173 12 6 0.000378910 -0.000349064 -0.000000509 13 1 0.000007936 -0.000011445 0.000021492 14 1 0.000009627 -0.000012612 -0.000021981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502550 RMS 0.000136821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000471178 RMS 0.000070049 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= -6.20D-06 DEPred=-5.98D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.4270D+00 3.1657D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04651 0.04846 0.06010 Eigenvalues --- 0.06603 0.10400 0.10442 0.10479 0.12777 Eigenvalues --- 0.15753 0.16000 0.16000 0.16355 0.21992 Eigenvalues --- 0.22000 0.23579 0.31353 0.33714 0.33718 Eigenvalues --- 0.33795 0.35165 0.37230 0.37230 0.37230 Eigenvalues --- 0.38064 0.41583 0.42341 0.46468 0.48323 Eigenvalues --- 0.69843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.55646697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04344 -0.04344 Iteration 1 RMS(Cart)= 0.00022805 RMS(Int)= 0.00000005 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 2.49148 0.00009 -0.00001 0.00008 0.00007 2.49155 R2 2.03003 0.00007 -0.00003 0.00020 0.00017 2.03020 R3 2.86576 -0.00016 0.00003 -0.00031 -0.00029 2.86547 R4 2.78485 -0.00010 -0.00007 -0.00029 -0.00036 2.78450 R5 2.02738 -0.00001 -0.00001 -0.00002 -0.00003 2.02734 R6 2.49149 0.00009 -0.00001 0.00007 0.00006 2.49155 R7 2.02738 -0.00001 -0.00001 -0.00002 -0.00003 2.02734 R8 2.03003 0.00007 -0.00003 0.00020 0.00017 2.03020 R9 2.86576 -0.00016 0.00003 -0.00031 -0.00028 2.86547 R10 2.05165 -0.00001 -0.00004 -0.00010 -0.00014 2.05151 R11 2.05164 -0.00001 -0.00004 -0.00010 -0.00014 2.05151 R12 2.95506 0.00047 0.00013 0.00121 0.00134 2.95640 R13 2.05164 -0.00001 -0.00004 -0.00010 -0.00014 2.05151 R14 2.05165 -0.00001 -0.00004 -0.00010 -0.00014 2.05151 A1 2.10499 0.00002 -0.00002 0.00009 0.00006 2.10505 A2 2.15366 -0.00004 0.00004 -0.00019 -0.00014 2.15352 A3 2.02454 0.00003 -0.00002 0.00010 0.00008 2.02462 A4 2.12040 0.00006 0.00000 0.00023 0.00023 2.12062 A5 2.10680 -0.00010 0.00004 -0.00048 -0.00044 2.10636 A6 2.05599 0.00004 -0.00004 0.00026 0.00022 2.05620 A7 2.12040 0.00006 0.00000 0.00022 0.00023 2.12062 A8 2.05598 0.00004 -0.00004 0.00026 0.00022 2.05620 A9 2.10680 -0.00010 0.00004 -0.00049 -0.00044 2.10636 A10 2.10499 0.00002 -0.00002 0.00008 0.00006 2.10505 A11 2.15366 -0.00004 0.00004 -0.00019 -0.00014 2.15352 A12 2.02454 0.00003 -0.00002 0.00010 0.00008 2.02462 A13 1.88851 0.00000 0.00005 -0.00001 0.00004 1.88855 A14 1.88850 0.00000 0.00005 0.00001 0.00006 1.88856 A15 2.00913 -0.00002 -0.00004 -0.00004 -0.00008 2.00905 A16 1.85427 -0.00001 0.00013 0.00009 0.00022 1.85449 A17 1.90856 0.00002 -0.00008 -0.00002 -0.00010 1.90845 A18 1.90857 0.00002 -0.00008 -0.00002 -0.00011 1.90847 A19 2.00913 -0.00002 -0.00004 -0.00004 -0.00008 2.00905 A20 1.88851 0.00000 0.00005 0.00001 0.00005 1.88856 A21 1.88849 0.00000 0.00005 0.00000 0.00005 1.88854 A22 1.90858 0.00002 -0.00008 -0.00003 -0.00011 1.90846 A23 1.90855 0.00002 -0.00008 -0.00002 -0.00010 1.90846 A24 1.85427 -0.00001 0.00013 0.00009 0.00022 1.85449 D1 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D2 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D3 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00002 D4 3.14152 0.00000 0.00000 0.00009 0.00009 -3.14158 D5 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00007 D6 2.14066 0.00001 -0.00010 -0.00009 -0.00019 2.14046 D7 -2.14040 -0.00001 0.00010 0.00002 0.00012 -2.14029 D8 -3.14153 0.00000 0.00000 0.00001 0.00001 -3.14152 D9 -1.00098 0.00001 -0.00010 -0.00005 -0.00016 -1.00114 D10 1.00114 -0.00001 0.00010 0.00006 0.00016 1.00130 D11 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D12 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14158 D13 -3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 D14 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D15 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D16 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D17 0.00006 0.00000 0.00001 -0.00008 -0.00007 -0.00001 D18 -3.14154 0.00000 0.00001 -0.00009 -0.00008 3.14156 D19 2.14053 0.00001 -0.00010 -0.00002 -0.00012 2.14041 D20 -2.14053 -0.00001 0.00010 0.00008 0.00019 -2.14034 D21 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D22 -1.00107 0.00001 -0.00010 -0.00003 -0.00013 -1.00120 D23 1.00105 -0.00001 0.00010 0.00008 0.00018 1.00123 D24 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D25 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D26 -2.12984 0.00000 0.00003 0.00003 0.00006 -2.12978 D27 2.12966 0.00000 -0.00003 -0.00006 -0.00009 2.12958 D28 -2.12983 0.00000 0.00003 0.00004 0.00007 -2.12975 D29 2.02359 0.00000 0.00007 0.00008 0.00015 2.02374 D30 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D31 2.12968 0.00000 -0.00003 -0.00004 -0.00007 2.12961 D32 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D33 -2.02377 0.00000 -0.00006 -0.00008 -0.00015 -2.02391 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000629 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-4.636422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276521 0.696489 0.000245 2 6 0 1.905640 1.855188 -0.000176 3 6 0 1.168952 3.131303 -0.000877 4 6 0 -0.149065 3.165938 -0.001147 5 1 0 1.828073 -0.225460 0.000745 6 1 0 2.977684 1.896104 -0.000042 7 1 0 1.740490 4.039210 -0.001208 8 1 0 -0.671635 4.104618 -0.001689 9 6 0 -1.016475 1.922196 -0.000755 10 1 0 -1.666850 1.962537 0.867541 11 1 0 -1.666471 1.961709 -0.869373 12 6 0 -0.234308 0.567298 0.000074 13 1 0 -0.524747 -0.016178 -0.868116 14 1 0 -0.525003 -0.015255 0.868798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318474 0.000000 3 C 2.437189 1.473492 0.000000 4 C 2.851399 2.437187 1.318472 0.000000 5 H 1.074337 2.082093 3.420862 3.925641 0.000000 6 H 2.081594 1.072825 2.190258 3.374765 2.413015 7 H 3.374767 2.190258 1.072825 2.081592 4.265570 8 H 3.925641 3.420860 2.082091 1.074337 4.999812 9 C 2.600037 2.922884 2.497605 1.516343 3.564251 10 H 3.319415 3.677926 3.187779 2.122843 4.213450 11 H 3.319371 3.677883 3.187766 2.122853 4.213390 12 C 1.516343 2.497606 2.922885 2.600038 2.209498 13 H 2.122855 3.187806 3.677955 3.319432 2.516840 14 H 2.122841 3.187742 3.677858 3.319355 2.516877 6 7 8 9 10 6 H 0.000000 7 H 2.474582 0.000000 8 H 4.265567 2.413011 0.000000 9 C 3.994245 3.476005 2.209498 0.000000 10 H 4.725337 4.083780 2.516848 1.085611 0.000000 11 H 4.725274 4.083761 2.516870 1.085612 1.736915 12 C 3.476006 3.994246 3.564252 1.564460 2.179764 13 H 4.083797 4.725357 4.213458 2.179772 2.869184 14 H 4.083747 4.725257 4.213383 2.179766 2.283742 11 12 13 14 11 H 0.000000 12 C 2.179773 0.000000 13 H 2.283763 1.085612 0.000000 14 H 2.869246 1.085612 1.736915 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147041 -1.425704 -0.000013 2 6 0 1.271213 -0.736786 -0.000006 3 6 0 1.271260 0.736706 0.000021 4 6 0 0.147133 1.425694 0.000005 5 1 0 0.163739 -2.499912 -0.000043 6 1 0 2.220096 -1.237361 -0.000046 7 1 0 2.220174 1.237221 0.000012 8 1 0 0.163900 2.499900 -0.000004 9 6 0 -1.225929 0.782269 -0.000027 10 1 0 -1.769072 1.141956 0.868404 11 1 0 -1.769022 1.141909 -0.868511 12 6 0 -1.225980 -0.782191 0.000027 13 1 0 -1.769173 -1.141854 -0.868383 14 1 0 -1.769068 -1.141786 0.868532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299200 5.0059239 2.5870465 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 218.1745168630 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\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\cyclohexadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000050 Ang= 0.01 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) = -230.539670930 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 -0.000119199 -0.000056354 -0.000001232 2 6 -0.000005429 0.000111157 -0.000001283 3 6 0.000095742 -0.000060650 -0.000002892 4 6 -0.000110686 -0.000074956 -0.000001013 5 1 0.000010826 0.000004883 -0.000000044 6 1 0.000012911 -0.000018841 0.000001218 7 1 -0.000009697 0.000020545 0.000001657 8 1 0.000009371 0.000006917 0.000000540 9 6 0.000048030 0.000210299 0.000001304 10 1 -0.000043013 -0.000007171 0.000007551 11 1 -0.000041303 -0.000006306 -0.000008068 12 6 0.000206313 -0.000063308 0.000002263 13 1 -0.000026496 -0.000032740 -0.000007826 14 1 -0.000027371 -0.000033477 0.000007824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210299 RMS 0.000062195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148694 RMS 0.000027377 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= -5.91D-07 DEPred=-4.64D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.83D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02159 0.04651 0.04847 0.06604 Eigenvalues --- 0.06619 0.09451 0.10441 0.10478 0.12776 Eigenvalues --- 0.15559 0.16000 0.16000 0.16222 0.21992 Eigenvalues --- 0.22000 0.23870 0.27604 0.33714 0.33718 Eigenvalues --- 0.34094 0.35273 0.36602 0.37230 0.37230 Eigenvalues --- 0.37231 0.38996 0.42344 0.46351 0.46478 Eigenvalues --- 0.69717 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.04827170D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38215 -0.38646 0.00430 Iteration 1 RMS(Cart)= 0.00010394 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 2.49155 0.00006 0.00003 0.00009 0.00012 2.49167 R2 2.03020 0.00000 0.00007 -0.00005 0.00002 2.03022 R3 2.86547 -0.00008 -0.00011 -0.00017 -0.00028 2.86519 R4 2.78450 -0.00005 -0.00013 -0.00011 -0.00024 2.78425 R5 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R6 2.49155 0.00006 0.00002 0.00010 0.00013 2.49168 R7 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R8 2.03020 0.00000 0.00007 -0.00005 0.00002 2.03022 R9 2.86547 -0.00008 -0.00011 -0.00017 -0.00028 2.86519 R10 2.05151 0.00003 -0.00005 0.00011 0.00006 2.05157 R11 2.05151 0.00003 -0.00005 0.00011 0.00006 2.05157 R12 2.95640 0.00015 0.00050 0.00012 0.00062 2.95702 R13 2.05151 0.00003 -0.00005 0.00011 0.00006 2.05157 R14 2.05151 0.00003 -0.00005 0.00011 0.00006 2.05157 A1 2.10505 -0.00002 0.00003 -0.00016 -0.00013 2.10492 A2 2.15352 0.00001 -0.00006 0.00009 0.00003 2.15355 A3 2.02462 0.00001 0.00003 0.00006 0.00009 2.02472 A4 2.12062 0.00000 0.00009 -0.00005 0.00003 2.12066 A5 2.10636 -0.00002 -0.00017 -0.00003 -0.00020 2.10616 A6 2.05620 0.00002 0.00009 0.00009 0.00017 2.05637 A7 2.12062 0.00000 0.00009 -0.00005 0.00003 2.12066 A8 2.05620 0.00002 0.00009 0.00008 0.00017 2.05637 A9 2.10636 -0.00002 -0.00017 -0.00003 -0.00020 2.10616 A10 2.10505 -0.00002 0.00002 -0.00015 -0.00013 2.10492 A11 2.15352 0.00001 -0.00006 0.00009 0.00003 2.15355 A12 2.02462 0.00001 0.00003 0.00006 0.00009 2.02472 A13 1.88855 0.00001 0.00001 0.00020 0.00021 1.88875 A14 1.88856 0.00001 0.00002 0.00017 0.00019 1.88875 A15 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A16 1.85449 -0.00002 0.00007 -0.00023 -0.00016 1.85433 A17 1.90845 0.00000 -0.00003 -0.00006 -0.00009 1.90837 A18 1.90847 0.00000 -0.00003 -0.00006 -0.00009 1.90838 A19 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A20 1.88856 0.00001 0.00002 0.00017 0.00019 1.88875 A21 1.88854 0.00001 0.00001 0.00020 0.00021 1.88875 A22 1.90846 0.00000 -0.00003 -0.00006 -0.00009 1.90837 A23 1.90846 0.00000 -0.00003 -0.00005 -0.00008 1.90837 A24 1.85449 -0.00002 0.00007 -0.00023 -0.00016 1.85433 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 0.00002 0.00000 0.00002 -0.00005 -0.00003 -0.00002 D3 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00002 D4 -3.14158 0.00000 0.00003 -0.00008 -0.00005 3.14156 D5 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00008 D6 2.14046 0.00000 -0.00006 0.00005 -0.00001 2.14045 D7 -2.14029 0.00000 0.00003 -0.00003 0.00000 -2.14028 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.00114 0.00000 -0.00005 0.00002 -0.00003 -1.00116 D10 1.00130 0.00000 0.00005 -0.00006 -0.00001 1.00129 D11 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 D12 -3.14158 0.00000 0.00001 -0.00007 -0.00006 3.14155 D13 3.14154 0.00000 -0.00002 0.00007 0.00004 3.14158 D14 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D15 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D16 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 D17 -0.00001 0.00000 -0.00003 0.00007 0.00004 0.00002 D18 3.14156 0.00000 -0.00003 0.00009 0.00006 -3.14157 D19 2.14041 0.00000 -0.00004 0.00004 0.00001 2.14042 D20 -2.14034 0.00000 0.00006 -0.00004 0.00002 -2.14032 D21 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00006 D22 -1.00120 0.00000 -0.00004 0.00007 0.00003 -1.00118 D23 1.00123 0.00000 0.00006 -0.00001 0.00004 1.00128 D24 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14154 D25 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00010 D26 -2.12978 -0.00001 0.00002 -0.00016 -0.00014 -2.12992 D27 2.12958 0.00001 -0.00003 0.00018 0.00015 2.12973 D28 -2.12975 -0.00001 0.00003 -0.00019 -0.00017 -2.12992 D29 2.02374 -0.00002 0.00005 -0.00035 -0.00030 2.02344 D30 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D31 2.12961 0.00001 -0.00003 0.00015 0.00012 2.12973 D32 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D33 -2.02391 0.00002 -0.00005 0.00034 0.00029 -2.02363 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.124300D-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(1,5) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5163 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0728 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3185 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0728 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5163 -DE/DX = -0.0001 ! ! 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(2,1,5) 120.6103 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3873 -DE/DX = 0.0 ! ! A3 A(5,1,12) 116.0023 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5027 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.6856 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.8117 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5027 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.8117 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6856 -DE/DX = 0.0 ! ! A10 A(3,4,8) 120.6103 -DE/DX = 0.0 ! ! A11 A(3,4,9) 123.3874 -DE/DX = 0.0 ! ! A12 A(8,4,9) 116.0024 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.2057 -DE/DX = 0.0 ! ! A14 A(4,9,11) 108.2064 -DE/DX = 0.0 ! ! A15 A(4,9,12) 115.11 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2546 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3464 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3471 -DE/DX = 0.0 ! ! A19 A(1,12,9) 115.1099 -DE/DX = 0.0 ! ! A20 A(1,12,13) 108.2066 -DE/DX = 0.0 ! ! A21 A(1,12,14) 108.2055 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.347 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3465 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.2546 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9994 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 0.001 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.001 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 180.0006 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) 0.0043 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 122.6395 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -122.6295 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) -179.9961 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -57.3609 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 57.3702 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -0.0018 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 180.0008 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) 179.9967 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.0007 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -179.9981 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 0.0006 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.0008 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -180.002 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 122.6365 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) -122.6324 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) 0.0028 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -57.3646 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 57.3664 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) -179.9984 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) -0.0049 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -122.0275 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 122.0159 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -122.0259 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 115.9516 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -0.0051 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 122.0175 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -0.0051 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -115.9617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276521 0.696489 0.000245 2 6 0 1.905640 1.855188 -0.000176 3 6 0 1.168952 3.131303 -0.000877 4 6 0 -0.149065 3.165938 -0.001147 5 1 0 1.828073 -0.225460 0.000745 6 1 0 2.977684 1.896104 -0.000042 7 1 0 1.740490 4.039210 -0.001208 8 1 0 -0.671635 4.104618 -0.001689 9 6 0 -1.016475 1.922196 -0.000755 10 1 0 -1.666850 1.962537 0.867541 11 1 0 -1.666471 1.961709 -0.869373 12 6 0 -0.234308 0.567298 0.000074 13 1 0 -0.524747 -0.016178 -0.868116 14 1 0 -0.525003 -0.015255 0.868798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318474 0.000000 3 C 2.437189 1.473492 0.000000 4 C 2.851399 2.437187 1.318472 0.000000 5 H 1.074337 2.082093 3.420862 3.925641 0.000000 6 H 2.081594 1.072825 2.190258 3.374765 2.413015 7 H 3.374767 2.190258 1.072825 2.081592 4.265570 8 H 3.925641 3.420860 2.082091 1.074337 4.999812 9 C 2.600037 2.922884 2.497605 1.516343 3.564251 10 H 3.319415 3.677926 3.187779 2.122843 4.213450 11 H 3.319371 3.677883 3.187766 2.122853 4.213390 12 C 1.516343 2.497606 2.922885 2.600038 2.209498 13 H 2.122855 3.187806 3.677955 3.319432 2.516840 14 H 2.122841 3.187742 3.677858 3.319355 2.516877 6 7 8 9 10 6 H 0.000000 7 H 2.474582 0.000000 8 H 4.265567 2.413011 0.000000 9 C 3.994245 3.476005 2.209498 0.000000 10 H 4.725337 4.083780 2.516848 1.085611 0.000000 11 H 4.725274 4.083761 2.516870 1.085612 1.736915 12 C 3.476006 3.994246 3.564252 1.564460 2.179764 13 H 4.083797 4.725357 4.213458 2.179772 2.869184 14 H 4.083747 4.725257 4.213383 2.179766 2.283742 11 12 13 14 11 H 0.000000 12 C 2.179773 0.000000 13 H 2.283763 1.085612 0.000000 14 H 2.869246 1.085612 1.736915 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147041 -1.425704 -0.000013 2 6 0 1.271213 -0.736786 -0.000006 3 6 0 1.271260 0.736706 0.000021 4 6 0 0.147133 1.425694 0.000005 5 1 0 0.163739 -2.499912 -0.000043 6 1 0 2.220096 -1.237361 -0.000046 7 1 0 2.220174 1.237221 0.000012 8 1 0 0.163900 2.499900 -0.000004 9 6 0 -1.225929 0.782269 -0.000027 10 1 0 -1.769072 1.141956 0.868404 11 1 0 -1.769022 1.141909 -0.868511 12 6 0 -1.225980 -0.782191 0.000027 13 1 0 -1.769173 -1.141854 -0.868383 14 1 0 -1.769068 -1.141786 0.868532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299200 5.0059239 2.5870465 ********************************************************************** 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 -1.12514 -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 -0.46871 -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 -- 0.32730 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 0.88191 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 1.43939 1.44489 1.45718 1.54899 Alpha virt. eigenvalues -- 1.63534 1.70854 1.74625 1.81461 2.01516 Alpha virt. eigenvalues -- 2.19995 2.28932 2.89408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250846 0.556168 -0.099247 -0.007348 0.403410 -0.037254 2 C 0.556168 5.207132 0.339165 -0.099248 -0.041184 0.401642 3 C -0.099247 0.339165 5.207133 0.556167 0.002727 -0.032098 4 C -0.007348 -0.099248 0.556167 5.250847 -0.000159 0.002029 5 H 0.403410 -0.041184 0.002727 -0.000159 0.450301 -0.002129 6 H -0.037254 0.401642 -0.032098 0.002029 -0.002129 0.437353 7 H 0.002029 -0.032098 0.401642 -0.037255 -0.000035 -0.000690 8 H -0.000159 0.002728 -0.041185 0.403410 0.000002 -0.000035 9 C -0.058187 0.002095 -0.086874 0.279404 0.001981 0.000082 10 H 0.003111 -0.000159 0.001676 -0.051007 -0.000031 -0.000001 11 H 0.003111 -0.000159 0.001675 -0.051006 -0.000031 -0.000001 12 C 0.279404 -0.086874 0.002095 -0.058186 -0.036929 0.002202 13 H -0.051004 0.001676 -0.000159 0.003111 -0.000803 -0.000045 14 H -0.051009 0.001675 -0.000159 0.003111 -0.000802 -0.000045 7 8 9 10 11 12 1 C 0.002029 -0.000159 -0.058187 0.003111 0.003111 0.279404 2 C -0.032098 0.002728 0.002095 -0.000159 -0.000159 -0.086874 3 C 0.401642 -0.041185 -0.086874 0.001676 0.001675 0.002095 4 C -0.037255 0.403410 0.279404 -0.051007 -0.051006 -0.058186 5 H -0.000035 0.000002 0.001981 -0.000031 -0.000031 -0.036929 6 H -0.000690 -0.000035 0.000082 -0.000001 -0.000001 0.002202 7 H 0.437353 -0.002129 0.002202 -0.000045 -0.000045 0.000082 8 H -0.002129 0.450301 -0.036929 -0.000803 -0.000802 0.001981 9 C 0.002202 -0.036929 5.409491 0.389058 0.389057 0.248412 10 H -0.000045 -0.000803 0.389058 0.506388 -0.029242 -0.041091 11 H -0.000045 -0.000802 0.389057 -0.029242 0.506387 -0.041090 12 C 0.000082 0.001981 0.248412 -0.041091 -0.041090 5.409491 13 H -0.000001 -0.000031 -0.041089 0.002161 -0.005699 0.389058 14 H -0.000001 -0.000031 -0.041092 -0.005699 0.002162 0.389057 13 14 1 C -0.051004 -0.051009 2 C 0.001676 0.001675 3 C -0.000159 -0.000159 4 C 0.003111 0.003111 5 H -0.000803 -0.000802 6 H -0.000045 -0.000045 7 H -0.000001 -0.000001 8 H -0.000031 -0.000031 9 C -0.041089 -0.041092 10 H 0.002161 -0.005699 11 H -0.005699 0.002162 12 C 0.389058 0.389057 13 H 0.506385 -0.029242 14 H -0.029242 0.506390 Mulliken charges: 1 1 C -0.193870 2 C -0.252559 3 C -0.252559 4 C -0.193870 5 H 0.223683 6 H 0.228991 7 H 0.228991 8 H 0.223683 9 C -0.457610 10 H 0.225683 11 H 0.225682 12 C -0.457610 13 H 0.225681 14 H 0.225684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029813 2 C -0.023568 3 C -0.023568 4 C 0.029813 9 C -0.006245 12 C -0.006245 Electronic spatial extent (au): = 517.7869 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5066 Y= 0.0000 Z= -0.0001 Tot= 0.5066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5505 YY= -34.7146 ZZ= -40.4222 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0119 YY= 1.8479 ZZ= -3.8598 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4470 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.1280 XXY= -0.0002 XXZ= -0.0003 XZZ= -4.6949 YZZ= 0.0002 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5101 YYYY= -299.5020 ZZZZ= -54.6311 XXXY= -0.0001 XXXZ= -0.0003 YYYX= 0.0005 YYYZ= 0.0006 ZZZX= -0.0002 ZZZY= -0.0004 XXYY= -104.9123 XXZZ= -64.4007 YYZZ= -68.1910 XXYZ= 0.0006 YYXZ= -0.0002 ZZXY= -0.0001 N-N= 2.181745168630D+02 E-N=-9.723055396146D+02 KE= 2.301512386912D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H8|JAB213|14-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||hexadiene opt||0,1|C,1.2765212978,0.6964889252,0.0002449209|C,1.9056400816,1.85 5187519,-0.0001761091|C,1.1689516405,3.1313025045,-0.0008774542|C,-0.1 490652287,3.165937667,-0.0011467158|H,1.8280733529,-0.2254600761,0.000 7451145|H,2.97768411,1.8961041164,-0.0000419631|H,1.7404898863,4.03921 02241,-0.001207578|H,-0.6716346323,4.1046178899,-0.0016889877|C,-1.016 4753908,1.9221955813,-0.0007546814|H,-1.6668500626,1.9625372591,0.8675 409457|H,-1.6664707558,1.9617092579,-0.8693734444|C,-0.2343077362,0.56 72978347,0.0000735209|H,-0.5247468357,-0.0161777467,-0.8681164044|H,-0 .525003067,-0.0152547262,0.8687979663||Version=EM64W-G09RevD.01|State= 1-A|HF=-230.5396709|RMSD=4.943e-009|RMSF=6.219e-005|Dipole=-0.1726128, -0.0996471,-0.0000047|Quadrupole=1.4653311,1.4043333,-2.8696644,0.0528 269,0.0006874,-0.0019957|PG=C01 [X(C6H8)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 16:34:56 2015.