Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2124. 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 27-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_pro duct_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=1/1,2,3; 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=1/1,2,3; 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; ------------------ JS_cyclohexene_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.06704 -1.00124 0. C -0.55193 -1.00124 0. C 0. 0.40984 0. C -0.54966 1.21437 1.16066 C -2.06479 1.21503 1.16017 C -2.61759 -0.19559 1.15888 H -2.43973 -0.56821 -0.96539 H -2.44263 -2.05546 0.0635 H -0.17713 0.77953 2.12527 H -0.17364 2.26851 1.09867 H -2.44011 1.76446 2.06229 H -2.43664 1.76164 0.25385 H -2.35158 -0.70131 2.12419 H -3.73614 -0.16053 1.09394 H 0.68878 0.7892 -0.72565 H 0.05133 -1.88497 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,7) 1.1218 estimate D2E/DX2 ! ! R4 R(1,8) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,15) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,9) 1.1218 estimate D2E/DX2 ! ! R11 R(4,10) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,11) 1.121 estimate D2E/DX2 ! ! R14 R(5,12) 1.1218 estimate D2E/DX2 ! ! R15 R(6,13) 1.1218 estimate D2E/DX2 ! ! R16 R(6,14) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.5749 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,16) 124.3187 estimate D2E/DX2 ! ! A9 A(3,2,16) 124.3187 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,15) 124.3794 estimate D2E/DX2 ! ! A12 A(4,3,15) 124.3794 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,9) 109.4111 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.5868 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.4233 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.5746 estimate D2E/DX2 ! ! A18 A(9,4,10) 107.5 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,12) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,12) 109.3914 estimate D2E/DX2 ! ! A24 A(11,5,12) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,13) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,14) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,13) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,14) 109.5728 estimate D2E/DX2 ! ! A30 A(13,6,14) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 124.8072 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 65.8411 estimate D2E/DX2 ! ! D4 D(7,1,2,16) -114.1589 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -176.5529 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 3.4471 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -65.9633 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 176.4253 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -65.9498 estimate D2E/DX2 ! ! D11 D(7,1,6,13) 173.0046 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 55.3933 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 176.4437 estimate D2E/DX2 ! ! D14 D(8,1,6,13) 55.3981 estimate D2E/DX2 ! ! D15 D(8,1,6,14) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -124.7429 estimate D2E/DX2 ! ! D18 D(16,2,3,4) -124.7429 estimate D2E/DX2 ! ! D19 D(16,2,3,15) 55.2571 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 65.7936 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -176.5742 estimate D2E/DX2 ! ! D23 D(15,3,4,5) 124.7634 estimate D2E/DX2 ! ! D24 D(15,3,4,9) -114.2064 estimate D2E/DX2 ! ! D25 D(15,3,4,10) 3.4258 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 176.6158 estimate D2E/DX2 ! ! D28 D(3,4,5,12) -65.8064 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -65.785 estimate D2E/DX2 ! ! D30 D(9,4,5,11) 55.5927 estimate D2E/DX2 ! ! D31 D(9,4,5,12) 173.1705 estimate D2E/DX2 ! ! D32 D(10,4,5,6) 176.5828 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -62.0395 estimate D2E/DX2 ! ! D34 D(10,4,5,12) 55.5383 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D36 D(4,5,6,13) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,14) -176.4932 estimate D2E/DX2 ! ! D38 D(11,5,6,1) -176.5268 estimate D2E/DX2 ! ! D39 D(11,5,6,13) -55.4866 estimate D2E/DX2 ! ! D40 D(11,5,6,14) 62.1326 estimate D2E/DX2 ! ! D41 D(12,5,6,1) 65.8893 estimate D2E/DX2 ! ! D42 D(12,5,6,13) -173.0704 estimate D2E/DX2 ! ! D43 D(12,5,6,14) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.067037 -1.001242 0.000000 2 6 0 -0.551931 -1.001242 0.000000 3 6 0 0.000000 0.409836 0.000000 4 6 0 -0.549663 1.214373 1.160661 5 6 0 -2.064788 1.215034 1.160172 6 6 0 -2.617588 -0.195587 1.158876 7 1 0 -2.439725 -0.568213 -0.965385 8 1 0 -2.442634 -2.055462 0.063502 9 1 0 -0.177128 0.779528 2.125272 10 1 0 -0.173640 2.268510 1.098666 11 1 0 -2.440108 1.764462 2.062286 12 1 0 -2.436643 1.761635 0.253849 13 1 0 -2.351584 -0.701309 2.124191 14 1 0 -3.736136 -0.160526 1.093938 15 1 0 0.688779 0.789197 -0.725650 16 1 0 0.051331 -1.884970 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 1.121775 2.164081 2.800144 3.357085 2.799739 8 H 1.120931 2.165680 3.471050 3.934326 3.470100 9 H 3.355545 2.797928 2.164446 1.121761 2.164334 10 H 3.934882 3.470079 2.166076 1.120911 2.165649 11 H 3.470061 3.932856 3.470182 2.165481 1.120958 12 H 2.799024 3.354112 2.798040 2.163908 1.121816 13 H 2.164050 2.800160 3.358091 2.800919 2.164245 14 H 2.165501 3.470254 3.934555 3.471082 2.165631 15 H 3.365526 2.295997 1.070000 2.296233 3.364491 16 H 2.295312 1.070000 2.295380 3.363667 3.928611 6 7 8 9 10 6 C 0.000000 7 H 2.164017 0.000000 8 H 2.165546 1.808460 0.000000 9 H 2.800110 4.060531 4.173797 0.000000 10 H 3.471063 4.176415 4.991656 1.808590 0.000000 11 H 2.165512 3.822063 4.311260 2.468834 2.513863 12 H 2.163916 2.629588 3.821845 3.093892 2.468161 13 H 1.121760 3.093697 2.467480 2.630806 3.822953 14 H 1.120980 2.467327 2.515100 3.822812 4.311800 15 H 3.931069 3.418709 4.303556 2.979538 2.502052 16 H 3.364541 2.978452 2.500592 3.415922 4.302217 11 12 13 14 15 11 H 0.000000 12 H 1.808443 0.000000 13 H 2.468136 3.093785 0.000000 14 H 2.514551 2.467617 1.808550 0.000000 15 H 4.302751 3.416624 4.425722 4.877781 0.000000 16 H 4.876335 4.421785 3.418661 4.302942 2.843251 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442846 0.076760 -0.235942 2 6 0 0.709696 1.320012 0.224882 3 6 0 -0.736989 1.306389 -0.225326 4 6 0 -1.444032 0.048242 0.236950 5 6 0 -0.711299 -1.195017 -0.224584 6 6 0 0.735760 -1.181654 0.224063 7 1 0 1.511100 0.077855 -1.355638 8 1 0 2.489445 0.087489 0.165307 9 1 0 -1.510494 0.047983 1.356740 10 1 0 -2.491158 0.037187 -0.162859 11 1 0 -1.222514 -2.105222 0.183744 12 1 0 -0.753679 -1.258322 -1.343810 13 1 0 0.779917 -1.246225 1.343093 14 1 0 1.264519 -2.080819 -0.186438 15 1 0 -1.199568 2.084470 -0.795861 16 1 0 1.156544 2.107204 0.795457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6496430 4.5184978 2.5848066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8680728991 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724528. 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) = -231.614219657 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0036 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18442 -11.18430 -11.17074 -11.17065 -11.16563 Alpha occ. eigenvalues -- -11.16537 -1.11543 -1.00152 -0.98125 -0.81593 Alpha occ. eigenvalues -- -0.80646 -0.72343 -0.65967 -0.60579 -0.58652 Alpha occ. eigenvalues -- -0.54537 -0.54155 -0.52149 -0.50905 -0.45797 Alpha occ. eigenvalues -- -0.45451 -0.42727 -0.26083 Alpha virt. eigenvalues -- 0.09803 0.27276 0.29007 0.30909 0.31233 Alpha virt. eigenvalues -- 0.33044 0.35066 0.35328 0.35697 0.37319 Alpha virt. eigenvalues -- 0.38423 0.42792 0.44463 0.48716 0.49073 Alpha virt. eigenvalues -- 0.50456 0.52507 0.91442 0.94307 0.98715 Alpha virt. eigenvalues -- 0.99583 1.00778 1.02226 1.03865 1.05958 Alpha virt. eigenvalues -- 1.08525 1.10804 1.11499 1.11683 1.13599 Alpha virt. eigenvalues -- 1.19776 1.21244 1.29486 1.29664 1.31207 Alpha virt. eigenvalues -- 1.34458 1.35649 1.37576 1.39114 1.39814 Alpha virt. eigenvalues -- 1.40995 1.41853 1.50443 1.60279 1.70011 Alpha virt. eigenvalues -- 1.82263 2.03132 2.10804 2.23952 2.61172 Alpha virt. eigenvalues -- 2.68378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.504169 0.242300 -0.112117 0.008300 -0.101282 0.221721 2 C 0.242300 5.441267 0.488256 -0.112566 0.008568 -0.089420 3 C -0.112117 0.488256 5.441273 0.242505 -0.089627 0.008565 4 C 0.008300 -0.112566 0.242505 5.503697 0.221806 -0.100889 5 C -0.101282 0.008568 -0.089627 0.221806 5.488474 0.246171 6 C 0.221721 -0.089420 0.008565 -0.100889 0.246171 5.488217 7 H 0.399169 -0.047918 -0.013411 0.000862 -0.001607 -0.047118 8 H 0.377560 -0.042269 0.004290 -0.000282 0.003926 -0.031889 9 H 0.000862 -0.013480 -0.047852 0.399192 -0.047110 -0.001617 10 H -0.000281 0.004310 -0.042264 0.377518 -0.031850 0.003913 11 H 0.004123 -0.000872 0.004533 -0.043345 0.389631 -0.045432 12 H -0.000750 0.000204 -0.000669 -0.047030 0.388050 -0.047897 13 H -0.046996 -0.000639 0.000200 -0.000746 -0.047838 0.388052 14 H -0.043350 0.004526 -0.000870 0.004109 -0.045416 0.389646 15 H 0.002076 -0.027147 0.387369 -0.034459 0.002307 0.000060 16 H -0.034592 0.387350 -0.027229 0.002087 0.000061 0.002312 7 8 9 10 11 12 1 C 0.399169 0.377560 0.000862 -0.000281 0.004123 -0.000750 2 C -0.047918 -0.042269 -0.013480 0.004310 -0.000872 0.000204 3 C -0.013411 0.004290 -0.047852 -0.042264 0.004533 -0.000669 4 C 0.000862 -0.000282 0.399192 0.377518 -0.043345 -0.047030 5 C -0.001607 0.003926 -0.047110 -0.031850 0.389631 0.388050 6 C -0.047118 -0.031889 -0.001617 0.003913 -0.045432 -0.047897 7 H 0.509703 -0.027684 -0.000062 0.000012 -0.000134 0.001872 8 H -0.027684 0.523390 0.000012 0.000001 -0.000033 -0.000041 9 H -0.000062 0.000012 0.509754 -0.027699 -0.000488 0.003083 10 H 0.000012 0.000001 -0.027699 0.523427 -0.003221 -0.002679 11 H -0.000134 -0.000033 -0.000488 -0.003221 0.525630 -0.021739 12 H 0.001872 -0.000041 0.003083 -0.002679 -0.021739 0.527273 13 H 0.003083 -0.002696 0.001869 -0.000041 -0.002648 0.003218 14 H -0.000504 -0.003197 -0.000133 -0.000033 -0.002727 -0.002645 15 H 0.000175 -0.000050 0.000137 -0.000531 -0.000047 -0.000096 16 H 0.000136 -0.000535 0.000176 -0.000051 0.000005 -0.000004 13 14 15 16 1 C -0.046996 -0.043350 0.002076 -0.034592 2 C -0.000639 0.004526 -0.027147 0.387350 3 C 0.000200 -0.000870 0.387369 -0.027229 4 C -0.000746 0.004109 -0.034459 0.002087 5 C -0.047838 -0.045416 0.002307 0.000061 6 C 0.388052 0.389646 0.000060 0.002312 7 H 0.003083 -0.000504 0.000175 0.000136 8 H -0.002696 -0.003197 -0.000050 -0.000535 9 H 0.001869 -0.000133 0.000137 0.000176 10 H -0.000041 -0.000033 -0.000531 -0.000051 11 H -0.002648 -0.002727 -0.000047 0.000005 12 H 0.003218 -0.002645 -0.000096 -0.000004 13 H 0.527169 -0.021727 -0.000004 -0.000097 14 H -0.021727 0.525553 0.000005 -0.000047 15 H -0.000004 0.000005 0.442594 -0.000783 16 H -0.000097 -0.000047 -0.000783 0.442850 Mulliken charges: 1 1 C -0.420913 2 C -0.242471 3 C -0.242953 4 C -0.420759 5 C -0.384267 6 C -0.384396 7 H 0.223427 8 H 0.199496 9 H 0.223354 10 H 0.199467 11 H 0.196762 12 H 0.199850 13 H 0.199840 14 H 0.196810 15 H 0.228394 16 H 0.228359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002010 2 C -0.014112 3 C -0.014559 4 C 0.002062 5 C 0.012346 6 C 0.012253 Electronic spatial extent (au): = 553.6837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0033 Y= -0.2281 Z= 0.0001 Tot= 0.2282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6925 YY= -39.6999 ZZ= -39.3592 XY= 0.0060 XZ= 0.9231 YZ= 0.0081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5580 YY= -0.4493 ZZ= -0.1087 XY= 0.0060 XZ= 0.9231 YZ= 0.0081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0243 YYY= 0.3835 ZZZ= 0.0022 XYY= 0.0076 XXY= 0.7594 XXZ= -0.0752 XZZ= 0.0121 YZZ= -0.6377 YYZ= 0.0665 XYZ= 3.6041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.1437 YYYY= -329.9380 ZZZZ= -84.0414 XXXY= -0.0108 XXXZ= 5.5313 YYYX= 0.0010 YYYZ= 0.1521 ZZZX= -0.3900 ZZZY= -0.0090 XXYY= -111.9276 XXZZ= -71.7533 YYZZ= -69.4167 XXYZ= -0.0601 YYXZ= 5.5322 ZZXY= -0.0060 N-N= 2.348680728991D+02 E-N=-1.007642038285D+03 KE= 2.307877885361D+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 -0.012962740 -0.035574285 0.003524094 2 6 0.044255435 0.127222354 -0.011361087 3 6 -0.043462831 -0.127680613 0.011000214 4 6 0.011516900 0.036030584 -0.002823197 5 6 -0.023827257 0.033796832 0.005528489 6 6 -0.030633662 -0.012320337 0.025035833 7 1 0.010078694 -0.012093495 0.019485475 8 1 0.004920175 0.021196591 -0.002301929 9 1 -0.004813325 0.010118931 -0.022427279 10 1 -0.007761830 -0.020086347 0.003856146 11 1 0.005660444 -0.009554465 -0.018486115 12 1 0.007861465 -0.010508086 0.018790457 13 1 -0.005866322 0.009760368 -0.019862842 14 1 0.021308468 -0.000980323 0.003405583 15 1 0.024437837 -0.007391686 0.017625363 16 1 -0.000711451 -0.001936024 -0.030989205 ------------------------------------------------------------------- Cartesian Forces: Max 0.127680613 RMS 0.031966632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114118068 RMS 0.015951957 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00563 0.00566 0.00789 0.00827 0.01522 Eigenvalues --- 0.03090 0.03144 0.04530 0.04568 0.05066 Eigenvalues --- 0.05389 0.06019 0.06179 0.07442 0.08186 Eigenvalues --- 0.08199 0.08538 0.09155 0.09169 0.11171 Eigenvalues --- 0.12211 0.15375 0.16000 0.16000 0.16184 Eigenvalues --- 0.21953 0.29046 0.29314 0.29324 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31386 Eigenvalues --- 0.31386 0.31465 0.31467 0.31470 0.31472 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-8.03066883D-02 EMin= 5.63058232D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.05969361 RMS(Int)= 0.00465958 Iteration 2 RMS(Cart)= 0.00545903 RMS(Int)= 0.00136770 Iteration 3 RMS(Cart)= 0.00002159 RMS(Int)= 0.00136758 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00136758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00924 0.00000 0.02139 0.02171 2.88485 R2 2.86291 0.01439 0.00000 0.02418 0.02363 2.88653 R3 2.11985 -0.02479 0.00000 -0.04714 -0.04714 2.07271 R4 2.11825 -0.02171 0.00000 -0.04121 -0.04121 2.07704 R5 2.86327 -0.11412 0.00000 -0.22028 -0.22197 2.64130 R6 2.02201 0.00120 0.00000 0.00198 0.00198 2.02399 R7 2.86376 0.00915 0.00000 0.02125 0.02158 2.88534 R8 2.02201 0.00116 0.00000 0.00192 0.00192 2.02392 R9 2.86317 0.01422 0.00000 0.02384 0.02330 2.88647 R10 2.11982 -0.02481 0.00000 -0.04718 -0.04718 2.07264 R11 2.11821 -0.02171 0.00000 -0.04119 -0.04119 2.07702 R12 2.86307 0.01432 0.00000 0.02778 0.02976 2.89283 R13 2.11830 -0.02146 0.00000 -0.04072 -0.04072 2.07758 R14 2.11992 -0.02291 0.00000 -0.04357 -0.04357 2.07635 R15 2.11982 -0.02288 0.00000 -0.04352 -0.04352 2.07630 R16 2.11834 -0.02149 0.00000 -0.04079 -0.04079 2.07756 A1 1.94271 0.00720 0.00000 0.03992 0.03627 1.97899 A2 1.90946 -0.00585 0.00000 -0.02798 -0.02572 1.88375 A3 1.91248 0.00090 0.00000 0.00464 0.00357 1.91605 A4 1.90952 -0.00452 0.00000 -0.03109 -0.03109 1.87843 A5 1.91244 0.00230 0.00000 0.01928 0.02074 1.93318 A6 1.87599 -0.00034 0.00000 -0.00658 -0.00684 1.86915 A7 1.94364 0.01867 0.00000 0.06154 0.05764 2.00128 A8 2.16977 -0.01103 0.00000 -0.03607 -0.03413 2.13564 A9 2.16977 -0.00764 0.00000 -0.02548 -0.02359 2.14618 A10 1.94153 0.01890 0.00000 0.06236 0.05849 2.00002 A11 2.17083 -0.00778 0.00000 -0.02597 -0.02410 2.14673 A12 2.17083 -0.01112 0.00000 -0.03639 -0.03447 2.13636 A13 1.94195 0.00724 0.00000 0.04007 0.03645 1.97840 A14 1.90958 -0.00594 0.00000 -0.02816 -0.02590 1.88369 A15 1.91265 0.00100 0.00000 0.00492 0.00383 1.91648 A16 1.90980 -0.00446 0.00000 -0.03103 -0.03105 1.87875 A17 1.91244 0.00220 0.00000 0.01902 0.02048 1.93292 A18 1.87623 -0.00034 0.00000 -0.00661 -0.00687 1.86935 A19 1.94385 -0.01554 0.00000 -0.03335 -0.03388 1.90997 A20 1.91216 0.00409 0.00000 0.00757 0.00903 1.92120 A21 1.90917 0.00554 0.00000 0.01233 0.01122 1.92039 A22 1.91227 0.00595 0.00000 0.00856 0.00767 1.91994 A23 1.90924 0.00352 0.00000 0.01063 0.01188 1.92112 A24 1.87588 -0.00311 0.00000 -0.00468 -0.00489 1.87099 A25 1.94248 -0.01535 0.00000 -0.03266 -0.03317 1.90932 A26 1.90958 0.00548 0.00000 0.01220 0.01110 1.92068 A27 1.91233 0.00405 0.00000 0.00739 0.00884 1.92117 A28 1.90974 0.00354 0.00000 0.01063 0.01186 1.92160 A29 1.91241 0.00580 0.00000 0.00809 0.00721 1.91962 A30 1.87608 -0.00308 0.00000 -0.00463 -0.00483 1.87125 D1 -0.96330 0.01161 0.00000 0.09581 0.09823 -0.86507 D2 2.17830 0.00817 0.00000 0.08319 0.08503 2.26333 D3 1.14914 0.00670 0.00000 0.06397 0.06488 1.21403 D4 -1.99245 0.00326 0.00000 0.05136 0.05168 -1.94077 D5 -3.08143 0.00339 0.00000 0.04234 0.04392 -3.03751 D6 0.06016 -0.00005 0.00000 0.02972 0.03071 0.09088 D7 0.96137 -0.00597 0.00000 -0.02295 -0.02205 0.93932 D8 -1.15128 -0.00415 0.00000 -0.02331 -0.02272 -1.17400 D9 3.07920 -0.00599 0.00000 -0.02916 -0.02871 3.05049 D10 -1.15104 -0.00028 0.00000 0.00706 0.00822 -1.14282 D11 3.01950 0.00154 0.00000 0.00670 0.00754 3.02704 D12 0.96679 -0.00030 0.00000 0.00085 0.00155 0.96835 D13 3.07952 0.00143 0.00000 0.02198 0.02294 3.10246 D14 0.96688 0.00325 0.00000 0.02162 0.02226 0.98914 D15 -1.08583 0.00141 0.00000 0.01577 0.01627 -1.06955 D16 0.96442 -0.02533 0.00000 -0.16241 -0.16184 0.80258 D17 -2.17717 -0.02194 0.00000 -0.14985 -0.14860 -2.32578 D18 -2.17717 -0.02189 0.00000 -0.14979 -0.14855 -2.32573 D19 0.96442 -0.01849 0.00000 -0.13723 -0.13531 0.82911 D20 -0.96406 0.01149 0.00000 0.09545 0.09790 -0.86616 D21 1.14832 0.00662 0.00000 0.06369 0.06462 1.21293 D22 -3.08180 0.00332 0.00000 0.04205 0.04364 -3.03817 D23 2.17753 0.00809 0.00000 0.08289 0.08474 2.26227 D24 -1.99328 0.00322 0.00000 0.05113 0.05146 -1.94181 D25 0.05979 -0.00008 0.00000 0.02949 0.03048 0.09027 D26 0.96409 -0.00614 0.00000 -0.02366 -0.02273 0.94135 D27 3.08253 -0.00607 0.00000 -0.02962 -0.02916 3.05336 D28 -1.14854 -0.00422 0.00000 -0.02366 -0.02306 -1.17160 D29 -1.14816 -0.00041 0.00000 0.00642 0.00759 -1.14058 D30 0.97028 -0.00034 0.00000 0.00045 0.00116 0.97143 D31 3.02240 0.00151 0.00000 0.00641 0.00726 3.02965 D32 3.08195 0.00133 0.00000 0.02150 0.02247 3.10442 D33 -1.08279 0.00140 0.00000 0.01553 0.01604 -1.06676 D34 0.96933 0.00325 0.00000 0.02149 0.02214 0.99146 D35 -0.96260 -0.00152 0.00000 -0.01485 -0.01251 -0.97511 D36 1.14995 -0.00220 0.00000 -0.01357 -0.01231 1.13765 D37 -3.08039 -0.00047 0.00000 -0.00823 -0.00684 -3.08723 D38 -3.08097 -0.00050 0.00000 -0.00831 -0.00690 -3.08788 D39 -0.96842 -0.00119 0.00000 -0.00703 -0.00670 -0.97512 D40 1.08442 0.00054 0.00000 -0.00169 -0.00123 1.08319 D41 1.14999 -0.00226 0.00000 -0.01385 -0.01258 1.13740 D42 -3.02065 -0.00295 0.00000 -0.01257 -0.01238 -3.03303 D43 -0.96781 -0.00122 0.00000 -0.00723 -0.00691 -0.97471 Item Value Threshold Converged? Maximum Force 0.114118 0.000450 NO RMS Force 0.015952 0.000300 NO Maximum Displacement 0.279578 0.001800 NO RMS Displacement 0.060706 0.001200 NO Predicted change in Energy=-4.715689D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.057982 -0.990967 0.023578 2 6 0 -0.533956 -0.943759 -0.051293 3 6 0 0.014716 0.338996 0.033015 4 6 0 -0.570223 1.208581 1.143400 5 6 0 -2.097420 1.235958 1.150051 6 6 0 -2.632327 -0.197636 1.195743 7 1 0 -2.455180 -0.553009 -0.900253 8 1 0 -2.396563 -2.036099 0.057273 9 1 0 -0.240939 0.795496 2.104595 10 1 0 -0.162840 2.226949 1.072590 11 1 0 -2.460963 1.800950 2.020294 12 1 0 -2.468549 1.748473 0.251795 13 1 0 -2.353904 -0.674436 2.145665 14 1 0 -3.730517 -0.190748 1.144740 15 1 0 0.775186 0.693055 -0.632867 16 1 0 0.062965 -1.827780 -0.147946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526595 0.000000 3 C 2.462716 1.397716 0.000000 4 C 2.881916 2.461945 1.526855 0.000000 5 C 2.495935 2.939187 2.552142 1.527456 0.000000 6 C 1.527487 2.552442 2.940535 2.496489 1.530819 7 H 1.096830 2.136474 2.786943 3.291319 2.744475 8 H 1.099124 2.162013 3.384662 3.878549 3.462660 9 H 3.289944 2.785449 2.136632 1.096796 2.133467 10 H 3.879043 3.384411 2.162547 1.099113 2.175008 11 H 3.456019 3.941860 3.495079 2.166735 1.099410 12 H 2.779421 3.329059 2.863756 2.165660 1.098760 13 H 2.165875 2.865549 3.331770 2.780612 2.169479 14 H 2.166732 3.495072 3.942504 3.456238 2.168531 15 H 3.360609 2.175142 1.071014 2.287142 3.424238 16 H 2.286502 1.071050 2.174854 3.359760 3.967184 6 7 8 9 10 6 C 0.000000 7 H 2.133277 0.000000 8 H 2.175235 1.766309 0.000000 9 H 2.744278 3.968683 4.105628 0.000000 10 H 3.462968 4.107932 4.918737 1.766406 0.000000 11 H 2.168778 3.751100 4.310516 2.438555 2.522099 12 H 2.169148 2.573755 3.790252 3.050128 2.493780 13 H 1.098730 3.050019 2.493457 2.574298 3.790816 14 H 1.099396 2.437153 2.523359 3.751154 4.310311 15 H 3.968411 3.472670 4.240822 2.921764 2.478167 16 H 3.424539 2.920969 2.476850 3.471005 4.240463 11 12 13 14 15 11 H 0.000000 12 H 1.769294 0.000000 13 H 2.480870 3.077398 0.000000 14 H 2.518973 2.480019 1.769426 0.000000 15 H 4.328897 3.523968 4.402440 4.923653 0.000000 16 H 4.923328 4.399766 3.525919 4.329136 2.664023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.037884 1.425684 -0.213889 2 6 0 -1.326202 0.698833 0.163490 3 6 0 -1.346707 -0.659850 -0.163880 4 6 0 -0.080129 -1.423866 0.214732 5 6 0 1.202587 -0.739796 -0.254109 6 6 0 1.224639 0.704165 0.253725 7 1 0 0.003884 1.492884 -1.307862 8 1 0 -0.064399 2.454418 0.172219 9 1 0 -0.040492 -1.490687 1.308773 10 1 0 -0.136230 -2.451865 -0.170133 11 1 0 2.080153 -1.284430 0.122657 12 1 0 1.257510 -0.754502 -1.351397 13 1 0 1.281689 0.717722 1.350889 14 1 0 2.117425 1.222068 -0.124933 15 1 0 -2.175991 -1.129690 -0.652357 16 1 0 -2.141373 1.193057 0.651739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7104453 4.5458356 2.5820959 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2577914346 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715821 -0.001258 0.001308 -0.698281 Ang= -88.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724612. 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) = -231.663951174 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0023 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 -0.006015794 -0.028001476 0.011018116 2 6 0.021556048 0.073510320 0.001999828 3 6 -0.033114885 -0.069054648 0.004561035 4 6 0.004308911 0.028628894 -0.010125119 5 6 -0.010230203 0.013582658 0.003227401 6 6 -0.013304546 -0.004297291 0.009951397 7 1 0.005980474 -0.006313952 0.004662689 8 1 0.000544023 0.009392970 0.001027895 9 1 0.001952701 0.003255961 -0.009096789 10 1 -0.005555541 -0.007438118 0.001770196 11 1 0.003215134 -0.004288473 -0.007223812 12 1 0.003389288 -0.005479786 0.006840927 13 1 -0.001056469 0.004597977 -0.008123862 14 1 0.008971608 -0.000520945 0.000415501 15 1 0.022892039 -0.006469689 0.019930841 16 1 -0.003532790 -0.001104403 -0.030836245 ------------------------------------------------------------------- Cartesian Forces: Max 0.073510320 RMS 0.018749657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058130207 RMS 0.008800421 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.97D-02 DEPred=-4.72D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D-01 1.4586D+00 Trust test= 1.05D+00 RLast= 4.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00541 0.00565 0.00789 0.00807 0.01307 Eigenvalues --- 0.02878 0.03245 0.04229 0.04573 0.05081 Eigenvalues --- 0.05443 0.06002 0.06148 0.07279 0.07900 Eigenvalues --- 0.07906 0.08870 0.09498 0.09532 0.11620 Eigenvalues --- 0.12116 0.15490 0.15992 0.15998 0.16666 Eigenvalues --- 0.21948 0.25183 0.29261 0.29272 0.30644 Eigenvalues --- 0.30837 0.30858 0.31376 0.31384 0.31385 Eigenvalues --- 0.31436 0.31466 0.31468 0.31471 0.32759 Eigenvalues --- 0.37230 0.37268 RFO step: Lambda=-1.51589901D-02 EMin= 5.41483172D-03 Quartic linear search produced a step of 0.95545. Iteration 1 RMS(Cart)= 0.08040836 RMS(Int)= 0.04227596 Iteration 2 RMS(Cart)= 0.03218547 RMS(Int)= 0.00449665 Iteration 3 RMS(Cart)= 0.00221359 RMS(Int)= 0.00324628 Iteration 4 RMS(Cart)= 0.00001183 RMS(Int)= 0.00324626 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00324626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88485 0.00356 0.02074 -0.00742 0.01273 2.89758 R2 2.88653 0.00618 0.02257 -0.00741 0.01524 2.90177 R3 2.07271 -0.00861 -0.04504 0.02480 -0.02024 2.05247 R4 2.07704 -0.00907 -0.03937 0.01328 -0.02609 2.05095 R5 2.64130 -0.05813 -0.21209 0.02160 -0.19291 2.44839 R6 2.02399 0.00173 0.00190 0.00516 0.00706 2.03105 R7 2.88534 0.00346 0.02062 -0.00775 0.01230 2.89764 R8 2.02392 0.00172 0.00183 0.00525 0.00708 2.03101 R9 2.88647 0.00613 0.02226 -0.00719 0.01518 2.90165 R10 2.07264 -0.00861 -0.04507 0.02487 -0.02021 2.05244 R11 2.07702 -0.00906 -0.03936 0.01327 -0.02608 2.05094 R12 2.89283 0.01047 0.02843 0.00695 0.03838 2.93121 R13 2.07758 -0.00899 -0.03891 0.01298 -0.02592 2.05166 R14 2.07635 -0.00929 -0.04163 0.01557 -0.02606 2.05030 R15 2.07630 -0.00929 -0.04158 0.01554 -0.02604 2.05026 R16 2.07756 -0.00898 -0.03897 0.01309 -0.02588 2.05168 A1 1.97899 0.00064 0.03466 -0.02500 -0.00331 1.97568 A2 1.88375 -0.00344 -0.02457 -0.02198 -0.04224 1.84151 A3 1.91605 0.00198 0.00341 0.02129 0.02580 1.94185 A4 1.87843 -0.00260 -0.02971 0.00355 -0.02387 1.85456 A5 1.93318 0.00354 0.01981 0.01180 0.03440 1.96758 A6 1.86915 -0.00050 -0.00654 0.01088 0.00360 1.87275 A7 2.00128 0.01199 0.05507 0.03984 0.08294 2.08422 A8 2.13564 -0.00983 -0.03261 -0.04908 -0.07855 2.05709 A9 2.14618 -0.00216 -0.02254 0.01084 -0.00907 2.13711 A10 2.00002 0.01212 0.05589 0.03970 0.08366 2.08368 A11 2.14673 -0.00224 -0.02302 0.01097 -0.00949 2.13724 A12 2.13636 -0.00989 -0.03294 -0.04907 -0.07893 2.05743 A13 1.97840 0.00067 0.03482 -0.02507 -0.00318 1.97522 A14 1.88369 -0.00347 -0.02474 -0.02188 -0.04230 1.84139 A15 1.91648 0.00199 0.00366 0.02075 0.02546 1.94194 A16 1.87875 -0.00259 -0.02967 0.00339 -0.02402 1.85473 A17 1.93292 0.00353 0.01957 0.01248 0.03484 1.96775 A18 1.86935 -0.00051 -0.00657 0.01087 0.00356 1.87291 A19 1.90997 -0.00681 -0.03237 0.01162 -0.02134 1.88863 A20 1.92120 0.00060 0.00863 -0.02733 -0.01577 1.90543 A21 1.92039 0.00331 0.01072 0.01316 0.02129 1.94167 A22 1.91994 0.00290 0.00733 -0.00006 0.00569 1.92563 A23 1.92112 0.00098 0.01135 -0.01297 0.00007 1.92118 A24 1.87099 -0.00078 -0.00467 0.01536 0.01053 1.88152 A25 1.90932 -0.00674 -0.03169 0.01133 -0.02092 1.88840 A26 1.92068 0.00330 0.01060 0.01315 0.02115 1.94183 A27 1.92117 0.00057 0.00844 -0.02735 -0.01600 1.90517 A28 1.92160 0.00098 0.01133 -0.01304 -0.00006 1.92154 A29 1.91962 0.00286 0.00689 0.00049 0.00582 1.92544 A30 1.87125 -0.00077 -0.00462 0.01520 0.01043 1.88168 D1 -0.86507 0.01141 0.09386 0.08025 0.17639 -0.68868 D2 2.26333 0.01071 0.08124 0.21210 0.29181 2.55514 D3 1.21403 0.00623 0.06199 0.05456 0.11818 1.33221 D4 -1.94077 0.00553 0.04938 0.18641 0.23360 -1.70716 D5 -3.03751 0.00477 0.04196 0.06666 0.11198 -2.92554 D6 0.09088 0.00407 0.02935 0.19851 0.22740 0.31828 D7 0.93932 -0.00415 -0.02107 -0.00730 -0.02722 0.91210 D8 -1.17400 -0.00315 -0.02171 -0.00669 -0.02686 -1.20086 D9 3.05049 -0.00456 -0.02743 -0.01670 -0.04264 3.00785 D10 -1.14282 0.00150 0.00785 0.03290 0.04180 -1.10102 D11 3.02704 0.00250 0.00721 0.03351 0.04216 3.06920 D12 0.96835 0.00110 0.00148 0.02350 0.02638 0.99473 D13 3.10246 0.00169 0.02191 0.01130 0.03309 3.13555 D14 0.98914 0.00269 0.02127 0.01191 0.03345 1.02259 D15 -1.06955 0.00129 0.01555 0.00190 0.01767 -1.05188 D16 0.80258 -0.01723 -0.15463 -0.08939 -0.24486 0.55771 D17 -2.32578 -0.01648 -0.14198 -0.22219 -0.36585 -2.69163 D18 -2.32573 -0.01646 -0.14194 -0.22162 -0.36526 -2.69099 D19 0.82911 -0.01571 -0.12928 -0.35443 -0.48625 0.34286 D20 -0.86616 0.01136 0.09354 0.08022 0.17611 -0.69005 D21 1.21293 0.00619 0.06174 0.05438 0.11780 1.33073 D22 -3.03817 0.00471 0.04169 0.06622 0.11132 -2.92685 D23 2.26227 0.01068 0.08097 0.21265 0.29210 2.55438 D24 -1.94181 0.00551 0.04917 0.18680 0.23379 -1.70802 D25 0.09027 0.00403 0.02912 0.19865 0.22731 0.31758 D26 0.94135 -0.00423 -0.02172 -0.00706 -0.02759 0.91377 D27 3.05336 -0.00461 -0.02786 -0.01697 -0.04333 3.01004 D28 -1.17160 -0.00319 -0.02204 -0.00673 -0.02720 -1.19880 D29 -1.14058 0.00144 0.00725 0.03316 0.04150 -1.09908 D30 0.97143 0.00106 0.00110 0.02325 0.02576 0.99719 D31 3.02965 0.00248 0.00693 0.03349 0.04188 3.07154 D32 3.10442 0.00163 0.02147 0.01129 0.03268 3.13710 D33 -1.06676 0.00126 0.01532 0.00139 0.01694 -1.04982 D34 0.99146 0.00268 0.02115 0.01163 0.03306 1.02453 D35 -0.97511 -0.00248 -0.01196 -0.05412 -0.06033 -1.03544 D36 1.13765 -0.00208 -0.01176 -0.03883 -0.04760 1.09005 D37 -3.08723 -0.00070 -0.00653 -0.02782 -0.03123 -3.11846 D38 -3.08788 -0.00071 -0.00660 -0.02768 -0.03114 -3.11902 D39 -0.97512 -0.00032 -0.00640 -0.01239 -0.01840 -0.99353 D40 1.08319 0.00107 -0.00117 -0.00138 -0.00204 1.08115 D41 1.13740 -0.00211 -0.01202 -0.03860 -0.04762 1.08979 D42 -3.03303 -0.00171 -0.01183 -0.02331 -0.03488 -3.06791 D43 -0.97471 -0.00033 -0.00660 -0.01230 -0.01852 -0.99323 Item Value Threshold Converged? Maximum Force 0.058130 0.000450 NO RMS Force 0.008800 0.000300 NO Maximum Displacement 0.611707 0.001800 NO RMS Displacement 0.110083 0.001200 NO Predicted change in Energy=-5.084357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066777 -1.009945 0.055288 2 6 0 -0.547737 -0.874958 -0.104089 3 6 0 0.013159 0.275983 0.094393 4 6 0 -0.587765 1.237886 1.126303 5 6 0 -2.123127 1.253995 1.114995 6 6 0 -2.624184 -0.208592 1.240635 7 1 0 -2.493294 -0.565852 -0.839430 8 1 0 -2.369436 -2.052038 0.074127 9 1 0 -0.294751 0.844281 2.095239 10 1 0 -0.157066 2.230080 1.037138 11 1 0 -2.479645 1.847983 1.950940 12 1 0 -2.504980 1.701472 0.203341 13 1 0 -2.304491 -0.632177 2.186936 14 1 0 -3.709096 -0.239158 1.212696 15 1 0 0.944349 0.550924 -0.366486 16 1 0 -0.003656 -1.725861 -0.471647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533331 0.000000 3 C 2.445664 1.295633 0.000000 4 C 2.896083 2.445317 1.533364 0.000000 5 C 2.500316 2.915555 2.561612 1.535489 0.000000 6 C 1.535552 2.562023 2.916208 2.500475 1.551130 7 H 1.086119 2.102728 2.804107 3.278509 2.696042 8 H 1.085318 2.176204 3.331194 3.886519 3.474756 9 H 3.277138 2.803004 2.102655 1.086103 2.114641 10 H 3.887003 3.331109 2.176290 1.085311 2.196406 11 H 3.454230 3.920436 3.483105 2.152081 1.085693 12 H 2.750586 3.250124 2.895672 2.177725 1.084970 13 H 2.177875 2.897226 3.251922 2.751223 2.177061 14 H 2.151957 3.483153 3.920607 3.454248 2.180447 15 H 3.417760 2.080460 1.074763 2.246711 3.478291 16 H 2.246478 1.074784 2.080401 3.417372 3.986118 6 7 8 9 10 6 C 0.000000 7 H 2.114578 0.000000 8 H 2.196345 1.748907 0.000000 9 H 2.695394 3.928658 4.096081 0.000000 10 H 3.474940 4.098378 4.915131 1.748992 0.000000 11 H 2.180579 3.689573 4.329519 2.408734 2.524957 12 H 2.176817 2.495649 3.758178 3.033013 2.547027 13 H 1.084948 3.032975 2.546407 2.495474 3.758455 14 H 1.085701 2.407514 2.525384 3.689238 4.329535 15 H 3.986745 3.645306 4.236830 2.771555 2.450069 16 H 3.478676 2.771134 2.449730 3.644074 4.236678 11 12 13 14 15 11 H 0.000000 12 H 1.753912 0.000000 13 H 2.497512 3.069326 0.000000 14 H 2.532332 2.496945 1.754002 0.000000 15 H 4.333192 3.680535 4.298215 4.977208 0.000000 16 H 4.977129 4.296376 3.682126 4.333311 2.468507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.044635 1.437674 -0.174646 2 6 0 -1.332299 0.647503 0.087373 3 6 0 -1.337950 -0.636226 -0.087762 4 6 0 -0.057135 -1.437153 0.175366 5 6 0 1.213272 -0.719371 -0.302736 6 6 0 1.219949 0.708844 0.302379 7 1 0 0.036173 1.511278 -1.255251 8 1 0 -0.117522 2.448713 0.213173 9 1 0 0.022929 -1.509888 1.256069 10 1 0 -0.138611 -2.448020 -0.211168 11 1 0 2.084015 -1.274873 0.031858 12 1 0 1.250369 -0.665180 -1.385717 13 1 0 1.257919 0.654711 1.385310 14 1 0 2.095050 1.256588 -0.033661 15 1 0 -2.233965 -1.182835 -0.319044 16 1 0 -2.223573 1.201874 0.318596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7752768 4.5612608 2.5822924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5666628293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 7.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005002 0.000063 -0.005216 Ang= -0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724584. 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) = -231.705929351 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0012 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 0.004209071 -0.009422722 0.006198638 2 6 -0.022698629 -0.025836050 -0.012104055 3 6 0.014717866 0.028892292 0.016631839 4 6 0.001809756 0.007050615 -0.009608972 5 6 -0.001512449 -0.002388282 0.004946447 6 6 -0.003003084 0.004193418 -0.002455686 7 1 -0.000547617 -0.004741313 -0.002709008 8 1 -0.000254817 0.001555049 0.003783018 9 1 0.004389452 0.003267059 0.000571356 10 1 -0.003824869 0.000039152 -0.001499735 11 1 -0.001223014 -0.000334040 -0.000582369 12 1 0.001157716 -0.001347197 -0.000450909 13 1 0.001497295 0.000333376 -0.001019675 14 1 0.000186245 0.000724377 0.001196384 15 1 0.008387819 -0.006521151 0.012792686 16 1 -0.003290742 0.004535417 -0.015689959 ------------------------------------------------------------------- Cartesian Forces: Max 0.028892292 RMS 0.008745750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034994230 RMS 0.004790989 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.20D-02 DEPred=-5.08D-02 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 8.4853D-01 3.2528D+00 Trust test= 8.26D-01 RLast= 1.08D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00740 0.00758 0.00868 0.00887 Eigenvalues --- 0.02849 0.03347 0.04006 0.04655 0.05103 Eigenvalues --- 0.05502 0.06095 0.06288 0.07110 0.07693 Eigenvalues --- 0.07702 0.08958 0.09504 0.09703 0.11760 Eigenvalues --- 0.12037 0.15566 0.15920 0.16096 0.17267 Eigenvalues --- 0.21968 0.28278 0.29241 0.29577 0.30809 Eigenvalues --- 0.30838 0.31321 0.31383 0.31385 0.31416 Eigenvalues --- 0.31465 0.31467 0.31471 0.32226 0.37142 Eigenvalues --- 0.37230 0.39208 RFO step: Lambda=-2.37447715D-02 EMin= 5.77067936D-03 Quartic linear search produced a step of 0.30866. Iteration 1 RMS(Cart)= 0.08365900 RMS(Int)= 0.01498970 Iteration 2 RMS(Cart)= 0.01825007 RMS(Int)= 0.00306385 Iteration 3 RMS(Cart)= 0.00028162 RMS(Int)= 0.00305513 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00305513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89758 -0.00335 0.00393 -0.01002 -0.00798 2.88959 R2 2.90177 0.00390 0.00470 0.00161 0.00889 2.91066 R3 2.05247 0.00051 -0.00625 0.00931 0.00306 2.05553 R4 2.05095 -0.00136 -0.00805 0.00583 -0.00223 2.04873 R5 2.44839 0.03499 -0.05954 0.19659 0.13413 2.58253 R6 2.03105 0.00011 0.00218 -0.00245 -0.00027 2.03078 R7 2.89764 -0.00335 0.00380 -0.00980 -0.00790 2.88974 R8 2.03101 0.00011 0.00219 -0.00245 -0.00026 2.03075 R9 2.90165 0.00388 0.00469 0.00162 0.00887 2.91053 R10 2.05244 0.00051 -0.00624 0.00930 0.00306 2.05550 R11 2.05094 -0.00136 -0.00805 0.00582 -0.00224 2.04871 R12 2.93121 0.00374 0.01185 -0.01482 -0.00178 2.92943 R13 2.05166 -0.00023 -0.00800 0.00924 0.00124 2.05290 R14 2.05030 -0.00058 -0.00804 0.00818 0.00014 2.05044 R15 2.05026 -0.00058 -0.00804 0.00820 0.00016 2.05041 R16 2.05168 -0.00024 -0.00799 0.00920 0.00121 2.05289 A1 1.97568 -0.00155 -0.00102 0.01350 0.00451 1.98019 A2 1.84151 0.00010 -0.01304 0.00468 -0.00791 1.83360 A3 1.94185 0.00132 0.00796 0.00242 0.01411 1.95596 A4 1.85456 -0.00104 -0.00737 -0.00440 -0.00910 1.84546 A5 1.96758 0.00177 0.01062 -0.00492 0.00669 1.97427 A6 1.87275 -0.00083 0.00111 -0.01262 -0.01224 1.86050 A7 2.08422 0.00021 0.02560 0.01427 0.02618 2.11040 A8 2.05709 -0.00072 -0.02425 0.00458 -0.01351 2.04359 A9 2.13711 0.00061 -0.00280 -0.01398 -0.01119 2.12592 A10 2.08368 0.00027 0.02582 0.01437 0.02650 2.11018 A11 2.13724 0.00058 -0.00293 -0.01397 -0.01132 2.12592 A12 2.05743 -0.00075 -0.02436 0.00458 -0.01364 2.04379 A13 1.97522 -0.00154 -0.00098 0.01368 0.00472 1.97995 A14 1.84139 0.00009 -0.01306 0.00475 -0.00784 1.83355 A15 1.94194 0.00134 0.00786 0.00264 0.01421 1.95616 A16 1.85473 -0.00104 -0.00741 -0.00443 -0.00917 1.84556 A17 1.96775 0.00175 0.01075 -0.00527 0.00648 1.97423 A18 1.87291 -0.00083 0.00110 -0.01270 -0.01235 1.86056 A19 1.88863 0.00372 -0.00659 0.01552 0.00707 1.89570 A20 1.90543 -0.00174 -0.00487 -0.00155 -0.00637 1.89906 A21 1.94167 -0.00007 0.00657 -0.00054 0.00711 1.94878 A22 1.92563 -0.00096 0.00176 -0.00590 -0.00230 1.92332 A23 1.92118 -0.00190 0.00002 -0.00715 -0.00797 1.91322 A24 1.88152 0.00088 0.00325 -0.00064 0.00232 1.88385 A25 1.88840 0.00377 -0.00646 0.01564 0.00734 1.89574 A26 1.94183 -0.00008 0.00653 -0.00051 0.00709 1.94892 A27 1.90517 -0.00174 -0.00494 -0.00145 -0.00634 1.89883 A28 1.92154 -0.00192 -0.00002 -0.00722 -0.00810 1.91344 A29 1.92544 -0.00099 0.00180 -0.00601 -0.00237 1.92306 A30 1.88168 0.00088 0.00322 -0.00070 0.00224 1.88392 D1 -0.68868 0.00794 0.05444 0.16118 0.21463 -0.47404 D2 2.55514 0.00688 0.09007 0.11005 0.19792 2.75306 D3 1.33221 0.00595 0.03648 0.16569 0.20119 1.53340 D4 -1.70716 0.00489 0.07211 0.11456 0.18448 -1.52268 D5 -2.92554 0.00568 0.03456 0.15463 0.18915 -2.73639 D6 0.31828 0.00462 0.07019 0.10350 0.17243 0.49071 D7 0.91210 -0.00138 -0.00840 -0.01396 -0.02504 0.88706 D8 -1.20086 -0.00142 -0.00829 -0.01490 -0.02425 -1.22511 D9 3.00785 -0.00135 -0.01316 -0.01280 -0.02728 2.98058 D10 -1.10102 -0.00005 0.01290 -0.02401 -0.01230 -1.11333 D11 3.06920 -0.00008 0.01301 -0.02495 -0.01151 3.05770 D12 0.99473 -0.00002 0.00814 -0.02286 -0.01454 0.98019 D13 3.13555 0.00064 0.01021 -0.00329 0.00457 3.14012 D14 1.02259 0.00061 0.01033 -0.00424 0.00536 1.02795 D15 -1.05188 0.00067 0.00545 -0.00214 0.00233 -1.04955 D16 0.55771 -0.00801 -0.07558 -0.22179 -0.30008 0.25763 D17 -2.69163 -0.00697 -0.11292 -0.16619 -0.28195 -2.97358 D18 -2.69099 -0.00698 -0.11274 -0.16698 -0.28257 -2.97355 D19 0.34286 -0.00594 -0.15009 -0.11138 -0.26444 0.07842 D20 -0.69005 0.00793 0.05436 0.16153 0.21492 -0.47513 D21 1.33073 0.00594 0.03636 0.16615 0.20155 1.53228 D22 -2.92685 0.00568 0.03436 0.15513 0.18946 -2.73739 D23 2.55438 0.00686 0.09016 0.10965 0.19763 2.75200 D24 -1.70802 0.00487 0.07216 0.11427 0.18425 -1.52378 D25 0.31758 0.00461 0.07016 0.10325 0.17216 0.48975 D26 0.91377 -0.00141 -0.00852 -0.01440 -0.02559 0.88817 D27 3.01004 -0.00138 -0.01337 -0.01324 -0.02793 2.98211 D28 -1.19880 -0.00144 -0.00840 -0.01534 -0.02479 -1.22359 D29 -1.09908 -0.00008 0.01281 -0.02462 -0.01300 -1.11208 D30 0.99719 -0.00005 0.00795 -0.02346 -0.01533 0.98186 D31 3.07154 -0.00011 0.01293 -0.02556 -0.01220 3.05934 D32 3.13710 0.00063 0.01009 -0.00359 0.00415 3.14125 D33 -1.04982 0.00066 0.00523 -0.00242 0.00182 -1.04800 D34 1.02453 0.00060 0.01021 -0.00452 0.00496 1.02949 D35 -1.03544 -0.00253 -0.01862 -0.04492 -0.06355 -1.09899 D36 1.09005 -0.00142 -0.01469 -0.04006 -0.05518 1.03487 D37 -3.11846 -0.00213 -0.00964 -0.04917 -0.05890 3.10583 D38 -3.11902 -0.00213 -0.00961 -0.04905 -0.05874 3.10542 D39 -0.99353 -0.00101 -0.00568 -0.04419 -0.05037 -1.04390 D40 1.08115 -0.00173 -0.00063 -0.05330 -0.05410 1.02706 D41 1.08979 -0.00143 -0.01470 -0.04013 -0.05525 1.03453 D42 -3.06791 -0.00031 -0.01077 -0.03526 -0.04688 -3.11479 D43 -0.99323 -0.00103 -0.00572 -0.04438 -0.05061 -1.04383 Item Value Threshold Converged? Maximum Force 0.034994 0.000450 NO RMS Force 0.004791 0.000300 NO Maximum Displacement 0.494751 0.001800 NO RMS Displacement 0.094468 0.001200 NO Predicted change in Energy=-2.297657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086542 -1.039180 0.061848 2 6 0 -0.587315 -0.874379 -0.189806 3 6 0 0.064046 0.270606 0.174021 4 6 0 -0.584546 1.273590 1.128882 5 6 0 -2.124025 1.251137 1.088048 6 6 0 -2.602184 -0.213895 1.255750 7 1 0 -2.568656 -0.618488 -0.817787 8 1 0 -2.379809 -2.081930 0.106858 9 1 0 -0.310748 0.933080 2.124989 10 1 0 -0.170296 2.269199 1.017102 11 1 0 -2.504891 1.865186 1.899241 12 1 0 -2.505801 1.654541 0.155936 13 1 0 -2.243136 -0.608678 2.200486 14 1 0 -3.687692 -0.254941 1.266829 15 1 0 1.076337 0.466893 -0.128562 16 1 0 -0.093238 -1.658716 -0.733458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529108 0.000000 3 C 2.520546 1.366614 0.000000 4 C 2.956934 2.520460 1.529185 0.000000 5 C 2.509990 2.917569 2.566036 1.540184 0.000000 6 C 1.540255 2.566236 2.917818 2.509894 1.550187 7 H 1.087737 2.094171 2.950473 3.362465 2.706548 8 H 1.084140 2.181564 3.392840 3.940434 3.483891 9 H 3.361519 2.949860 2.094187 1.087723 2.112908 10 H 3.940797 3.393024 2.181759 1.084128 2.204209 11 H 3.462135 3.942897 3.481165 2.152014 1.086347 12 H 2.727777 3.193049 2.918855 2.187000 1.085044 13 H 2.187151 2.919903 3.194180 2.728037 2.170396 14 H 2.151904 3.481067 3.942837 3.461929 2.178369 15 H 3.508321 2.137873 1.074625 2.233933 3.512477 16 H 2.233740 1.074641 2.137882 3.508292 3.988637 6 7 8 9 10 6 C 0.000000 7 H 2.112907 0.000000 8 H 2.204304 1.741348 0.000000 9 H 2.705884 4.020627 4.176620 0.000000 10 H 3.483789 4.178239 4.964153 1.741365 0.000000 11 H 2.178561 3.681705 4.336820 2.394587 2.528187 12 H 2.170239 2.473611 3.738917 3.035776 2.563980 13 H 1.085032 3.035792 2.563675 2.473225 3.738882 14 H 1.086340 2.393748 2.528632 3.681248 4.336556 15 H 3.988898 3.865108 4.300799 2.686974 2.472841 16 H 3.512729 2.686424 2.472579 3.864639 4.301036 11 12 13 14 15 11 H 0.000000 12 H 1.755986 0.000000 13 H 2.505847 3.061264 0.000000 14 H 2.508766 2.505409 1.756015 0.000000 15 H 4.346539 3.784595 4.195261 5.016387 0.000000 16 H 5.016479 4.193942 3.785851 4.346473 2.500404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472086 0.040231 -0.136865 2 6 0 0.681830 1.340523 0.014489 3 6 0 -0.684471 1.339265 -0.014694 4 6 0 -1.472101 0.037375 0.137397 5 6 0 -0.697225 -1.206485 -0.336464 6 6 0 0.699429 -1.205411 0.336171 7 1 0 1.606626 -0.085531 -1.208898 8 1 0 2.464498 0.114303 0.293239 9 1 0 -1.605310 -0.088634 1.209553 10 1 0 -2.465059 0.109304 -0.291782 11 1 0 -1.251581 -2.095230 -0.048419 12 1 0 -0.582015 -1.219550 -1.415296 13 1 0 0.584494 -1.219735 1.415004 14 1 0 1.255366 -2.092817 0.047069 15 1 0 -1.250794 2.251285 -0.062818 16 1 0 1.246484 2.253621 0.062142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6072034 4.5770227 2.5340447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.7434118157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 7.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.708952 -0.005307 0.005340 0.705217 Ang= -89.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724528. 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) = -231.718960947 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0024 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 0.003860015 0.003659359 -0.005900520 2 6 0.018915390 0.048070373 0.015725976 3 6 -0.030776628 -0.043434193 -0.009049175 4 6 0.003989371 -0.006736684 0.001480770 5 6 0.000308459 -0.002546731 0.002893703 6 6 -0.000771183 0.002719047 -0.002681810 7 1 -0.002920790 -0.004554045 -0.002431169 8 1 0.002246728 0.000353385 0.004722509 9 1 0.003220195 0.004445369 0.002277771 10 1 -0.002966156 -0.000065789 -0.004322286 11 1 -0.000833779 -0.000554041 -0.001245454 12 1 0.001977456 -0.000436428 -0.000313896 13 1 0.001203512 -0.000790067 -0.001461638 14 1 0.000937011 0.000487080 0.001206898 15 1 0.000745721 -0.004966587 0.002678482 16 1 0.000864677 0.004349951 -0.003580161 ------------------------------------------------------------------- Cartesian Forces: Max 0.048070373 RMS 0.011357896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055259169 RMS 0.006331932 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.30D-02 DEPred=-2.30D-02 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 9.08D-01 DXNew= 1.4270D+00 2.7236D+00 Trust test= 5.67D-01 RLast= 9.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.00675 0.00698 0.00847 0.01197 Eigenvalues --- 0.03345 0.03611 0.03873 0.04657 0.05092 Eigenvalues --- 0.05503 0.06084 0.06286 0.07154 0.07751 Eigenvalues --- 0.07760 0.09094 0.09554 0.09893 0.11955 Eigenvalues --- 0.12103 0.15619 0.15949 0.17099 0.17881 Eigenvalues --- 0.21985 0.28320 0.29235 0.29529 0.30802 Eigenvalues --- 0.30839 0.31295 0.31383 0.31385 0.31414 Eigenvalues --- 0.31465 0.31467 0.31471 0.32697 0.37216 Eigenvalues --- 0.37230 0.58799 RFO step: Lambda=-1.24271594D-02 EMin= 5.72941284D-03 Quartic linear search produced a step of -0.01500. Iteration 1 RMS(Cart)= 0.04942850 RMS(Int)= 0.00233272 Iteration 2 RMS(Cart)= 0.00266676 RMS(Int)= 0.00065744 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00065740 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88959 -0.00457 0.00012 -0.01605 -0.01596 2.87363 R2 2.91066 -0.00159 -0.00013 0.00052 0.00051 2.91117 R3 2.05553 0.00150 -0.00005 0.00682 0.00678 2.06230 R4 2.04873 -0.00075 0.00003 -0.00284 -0.00281 2.04592 R5 2.58253 -0.05526 -0.00201 -0.09768 -0.09971 2.48281 R6 2.03078 -0.00097 0.00000 -0.00103 -0.00102 2.02975 R7 2.88974 -0.00461 0.00012 -0.01622 -0.01613 2.87361 R8 2.03075 -0.00096 0.00000 -0.00099 -0.00099 2.02976 R9 2.91053 -0.00157 -0.00013 0.00057 0.00057 2.91110 R10 2.05550 0.00150 -0.00005 0.00685 0.00680 2.06230 R11 2.04871 -0.00075 0.00003 -0.00284 -0.00281 2.04590 R12 2.92943 -0.00498 0.00003 -0.00671 -0.00686 2.92257 R13 2.05290 -0.00095 -0.00002 -0.00192 -0.00193 2.05096 R14 2.05044 -0.00059 0.00000 -0.00115 -0.00115 2.04928 R15 2.05041 -0.00059 0.00000 -0.00114 -0.00115 2.04927 R16 2.05289 -0.00094 -0.00002 -0.00189 -0.00191 2.05098 A1 1.98019 -0.00399 -0.00007 -0.02690 -0.02916 1.95103 A2 1.83360 0.00201 0.00012 0.03057 0.03154 1.86514 A3 1.95596 0.00129 -0.00021 -0.00817 -0.00900 1.94697 A4 1.84546 0.00217 0.00014 0.03212 0.03357 1.87903 A5 1.97427 -0.00016 -0.00010 -0.01972 -0.02061 1.95366 A6 1.86050 -0.00086 0.00018 0.00144 0.00164 1.86214 A7 2.11040 0.00735 -0.00039 0.03738 0.03596 2.14635 A8 2.04359 -0.00090 0.00020 -0.00887 -0.00841 2.03518 A9 2.12592 -0.00643 0.00017 -0.02556 -0.02527 2.10064 A10 2.11018 0.00736 -0.00040 0.03756 0.03613 2.14631 A11 2.12592 -0.00642 0.00017 -0.02559 -0.02530 2.10062 A12 2.04379 -0.00092 0.00020 -0.00899 -0.00853 2.03526 A13 1.97995 -0.00399 -0.00007 -0.02683 -0.02910 1.95085 A14 1.83355 0.00202 0.00012 0.03064 0.03160 1.86515 A15 1.95616 0.00128 -0.00021 -0.00830 -0.00912 1.94703 A16 1.84556 0.00216 0.00014 0.03207 0.03351 1.87907 A17 1.97423 -0.00015 -0.00010 -0.01963 -0.02052 1.95372 A18 1.86056 -0.00086 0.00019 0.00140 0.00159 1.86216 A19 1.89570 -0.00419 -0.00011 0.00144 0.00188 1.89759 A20 1.89906 0.00135 0.00010 0.00597 0.00636 1.90541 A21 1.94878 0.00079 -0.00011 -0.00839 -0.00928 1.93950 A22 1.92332 0.00226 0.00003 0.01096 0.01061 1.93393 A23 1.91322 0.00043 0.00012 -0.01373 -0.01366 1.89955 A24 1.88385 -0.00053 -0.00003 0.00418 0.00431 1.88816 A25 1.89574 -0.00421 -0.00011 0.00143 0.00188 1.89763 A26 1.94892 0.00080 -0.00011 -0.00844 -0.00934 1.93958 A27 1.89883 0.00136 0.00010 0.00606 0.00644 1.90527 A28 1.91344 0.00043 0.00012 -0.01385 -0.01379 1.89966 A29 1.92306 0.00227 0.00004 0.01115 0.01079 1.93386 A30 1.88392 -0.00054 -0.00003 0.00410 0.00423 1.88815 D1 -0.47404 0.00076 -0.00322 0.09892 0.09506 -0.37899 D2 2.75306 0.00084 -0.00297 0.06192 0.05767 2.81072 D3 1.53340 0.00258 -0.00302 0.14247 0.13929 1.67269 D4 -1.52268 0.00266 -0.00277 0.10547 0.10190 -1.42078 D5 -2.73639 0.00335 -0.00284 0.15779 0.15502 -2.58137 D6 0.49071 0.00343 -0.00259 0.12079 0.11763 0.60834 D7 0.88706 -0.00077 0.00038 -0.02595 -0.02540 0.86166 D8 -1.22511 0.00099 0.00036 -0.00429 -0.00371 -1.22882 D9 2.98058 0.00030 0.00041 -0.00811 -0.00736 2.97322 D10 -1.11333 -0.00247 0.00018 -0.06852 -0.06833 -1.18166 D11 3.05770 -0.00071 0.00017 -0.04685 -0.04665 3.01105 D12 0.98019 -0.00141 0.00022 -0.05067 -0.05029 0.92990 D13 3.14012 -0.00268 -0.00007 -0.07966 -0.07974 3.06038 D14 1.02795 -0.00092 -0.00008 -0.05800 -0.05805 0.96990 D15 -1.04955 -0.00162 -0.00003 -0.06182 -0.06170 -1.11125 D16 0.25763 -0.00109 0.00450 -0.12944 -0.12653 0.13110 D17 -2.97358 -0.00086 0.00423 -0.08933 -0.08649 -3.06006 D18 -2.97355 -0.00086 0.00424 -0.08965 -0.08680 -3.06035 D19 0.07842 -0.00062 0.00397 -0.04954 -0.04676 0.03167 D20 -0.47513 0.00076 -0.00322 0.09914 0.09528 -0.37985 D21 1.53228 0.00258 -0.00302 0.14269 0.13950 1.67178 D22 -2.73739 0.00335 -0.00284 0.15794 0.15517 -2.58222 D23 2.75200 0.00084 -0.00296 0.06183 0.05758 2.80959 D24 -1.52378 0.00266 -0.00276 0.10538 0.10181 -1.42197 D25 0.48975 0.00343 -0.00258 0.12063 0.11747 0.60722 D26 0.88817 -0.00077 0.00038 -0.02623 -0.02567 0.86250 D27 2.98211 0.00028 0.00042 -0.00865 -0.00789 2.97422 D28 -1.22359 0.00098 0.00037 -0.00476 -0.00418 -1.22777 D29 -1.11208 -0.00248 0.00020 -0.06886 -0.06867 -1.18075 D30 0.98186 -0.00142 0.00023 -0.05129 -0.05089 0.93097 D31 3.05934 -0.00073 0.00018 -0.04739 -0.04718 3.01216 D32 3.14125 -0.00269 -0.00006 -0.07997 -0.08004 3.06121 D33 -1.04800 -0.00163 -0.00003 -0.06239 -0.06226 -1.11026 D34 1.02949 -0.00094 -0.00007 -0.05850 -0.05855 0.97094 D35 -1.09899 0.00032 0.00095 -0.02628 -0.02418 -1.12317 D36 1.03487 -0.00109 0.00083 -0.04440 -0.04289 0.99198 D37 3.10583 -0.00011 0.00088 -0.04110 -0.03971 3.06612 D38 3.10542 -0.00011 0.00088 -0.04090 -0.03951 3.06592 D39 -1.04390 -0.00152 0.00076 -0.05902 -0.05822 -1.10212 D40 1.02706 -0.00054 0.00081 -0.05572 -0.05504 0.97202 D41 1.03453 -0.00109 0.00083 -0.04425 -0.04274 0.99179 D42 -3.11479 -0.00251 0.00070 -0.06237 -0.06146 3.10694 D43 -1.04383 -0.00152 0.00076 -0.05907 -0.05827 -1.10211 Item Value Threshold Converged? Maximum Force 0.055259 0.000450 NO RMS Force 0.006332 0.000300 NO Maximum Displacement 0.183251 0.001800 NO RMS Displacement 0.049813 0.001200 NO Predicted change in Energy=-8.024170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.098345 -1.032711 0.041381 2 6 0 -0.613595 -0.819825 -0.208834 3 6 0 0.040026 0.235553 0.221463 4 6 0 -0.576643 1.268641 1.151423 5 6 0 -2.115736 1.246664 1.089700 6 6 0 -2.598086 -0.214297 1.247067 7 1 0 -2.623656 -0.671682 -0.844449 8 1 0 -2.338595 -2.083888 0.138555 9 1 0 -0.282043 0.996823 2.166465 10 1 0 -0.178480 2.258283 0.966511 11 1 0 -2.513226 1.871465 1.883142 12 1 0 -2.474459 1.633694 0.142324 13 1 0 -2.210052 -0.612890 2.177944 14 1 0 -3.681787 -0.260495 1.284475 15 1 0 1.071046 0.380434 -0.042545 16 1 0 -0.114863 -1.561743 -0.804245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520661 0.000000 3 C 2.492700 1.313849 0.000000 4 C 2.973885 2.492660 1.520649 0.000000 5 C 2.508949 2.865832 2.534460 1.540487 0.000000 6 C 1.540527 2.534663 2.865984 2.508881 1.546555 7 H 1.091324 2.113362 3.009060 3.455230 2.771095 8 H 1.082652 2.166601 3.323329 3.920437 3.470867 9 H 3.454554 3.008684 2.113360 1.091323 2.141091 10 H 3.920764 3.323478 2.166628 1.082643 2.188951 11 H 3.463878 3.902308 3.457815 2.156193 1.085323 12 H 2.694692 3.099335 2.878141 2.180195 1.084434 13 H 2.180282 2.878924 3.100085 2.694797 2.156644 14 H 2.156129 3.457835 3.902301 3.463796 2.182197 15 H 3.471175 2.075160 1.074101 2.220214 3.491119 16 H 2.220170 1.074100 2.075173 3.471160 3.934167 6 7 8 9 10 6 C 0.000000 7 H 2.141096 0.000000 8 H 2.188950 1.744099 0.000000 9 H 2.770588 4.163251 4.222866 0.000000 10 H 3.470858 4.224116 4.919964 1.744103 0.000000 11 H 2.182246 3.730891 4.326534 2.413183 2.537889 12 H 2.156574 2.512118 3.720065 3.051138 2.518117 13 H 1.084425 3.051128 2.517829 2.511678 3.720012 14 H 1.085331 2.412681 2.538121 3.730552 4.326488 15 H 3.934378 3.924387 4.210858 2.662801 2.470997 16 H 3.491402 2.662305 2.471131 3.924198 4.210965 11 12 13 14 15 11 H 0.000000 12 H 1.757409 0.000000 13 H 2.520088 3.043156 0.000000 14 H 2.503836 2.519941 1.757406 0.000000 15 H 4.333411 3.765029 4.084467 4.976062 0.000000 16 H 4.976054 4.083442 3.766110 4.333468 2.399712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481448 0.042619 -0.127582 2 6 0 0.656037 1.315197 -0.019639 3 6 0 -0.657228 1.314616 0.019537 4 6 0 -1.481433 0.041314 0.128002 5 6 0 -0.691125 -1.193113 -0.346023 6 6 0 0.692089 -1.192732 0.345750 7 1 0 1.711523 -0.096766 -1.185232 8 1 0 2.429242 0.138476 0.386843 9 1 0 -1.710583 -0.098373 1.185812 10 1 0 -2.429687 0.136297 -0.385720 11 1 0 -1.247487 -2.090523 -0.094941 12 1 0 -0.545261 -1.174883 -1.420448 13 1 0 0.546322 -1.175395 1.420194 14 1 0 1.249211 -2.089485 0.093974 15 1 0 -1.200675 2.241091 0.020731 16 1 0 1.198666 2.242150 -0.021480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6834416 4.6182174 2.5737213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2389647956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000001 0.006061 0.000260 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724584. 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) = -231.726807189 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0015 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 0.001153831 0.004435498 -0.003692078 2 6 -0.005255105 -0.004050522 -0.002045759 3 6 0.001829707 0.005394422 0.003959391 4 6 0.000883789 -0.005243961 0.002554540 5 6 -0.000433748 -0.002075822 0.003238143 6 6 -0.001537611 0.002838280 -0.002156004 7 1 -0.000835228 -0.003032915 0.001132722 8 1 0.001777440 -0.001026170 0.002823327 9 1 0.000441984 0.003193805 -0.000908067 10 1 -0.000966413 0.000713441 -0.003284142 11 1 -0.001331775 -0.000717851 -0.000790385 12 1 0.002040411 0.001387600 -0.000382233 13 1 0.000304329 -0.002294211 -0.000926373 14 1 0.000506887 0.001035997 0.001264880 15 1 0.001301420 -0.001730759 0.001668048 16 1 0.000120083 0.001173169 -0.002456009 ------------------------------------------------------------------- Cartesian Forces: Max 0.005394422 RMS 0.002397154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004780465 RMS 0.001025459 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.85D-03 DEPred=-8.02D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 2.4000D+00 1.5999D+00 Trust test= 9.78D-01 RLast= 5.33D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00669 0.00680 0.00842 0.01232 Eigenvalues --- 0.03304 0.03628 0.04163 0.04649 0.05122 Eigenvalues --- 0.05490 0.06029 0.06323 0.07210 0.07759 Eigenvalues --- 0.07766 0.09067 0.09299 0.09517 0.11673 Eigenvalues --- 0.12009 0.15674 0.15985 0.17700 0.18122 Eigenvalues --- 0.21978 0.28202 0.29195 0.29454 0.30595 Eigenvalues --- 0.30838 0.31303 0.31383 0.31385 0.31415 Eigenvalues --- 0.31465 0.31468 0.31471 0.32821 0.37202 Eigenvalues --- 0.37230 0.63067 RFO step: Lambda=-2.34857108D-03 EMin= 5.66809429D-03 Quartic linear search produced a step of 0.24173. Iteration 1 RMS(Cart)= 0.03752422 RMS(Int)= 0.00113740 Iteration 2 RMS(Cart)= 0.00120049 RMS(Int)= 0.00037934 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00037934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87363 -0.00189 -0.00386 -0.00586 -0.00981 2.86383 R2 2.91117 0.00020 0.00012 -0.00121 -0.00091 2.91026 R3 2.06230 -0.00152 0.00164 -0.00548 -0.00384 2.05846 R4 2.04592 0.00086 -0.00068 0.00426 0.00358 2.04949 R5 2.48281 0.00478 -0.02410 0.02682 0.00256 2.48538 R6 2.02975 0.00061 -0.00025 0.00185 0.00160 2.03136 R7 2.87361 -0.00188 -0.00390 -0.00581 -0.00981 2.86380 R8 2.02976 0.00061 -0.00024 0.00185 0.00161 2.03136 R9 2.91110 0.00021 0.00014 -0.00116 -0.00085 2.91025 R10 2.06230 -0.00152 0.00164 -0.00548 -0.00384 2.05846 R11 2.04590 0.00086 -0.00068 0.00427 0.00359 2.04949 R12 2.92257 -0.00121 -0.00166 -0.00567 -0.00735 2.91521 R13 2.05096 -0.00050 -0.00047 -0.00104 -0.00151 2.04946 R14 2.04928 0.00015 -0.00028 0.00147 0.00119 2.05047 R15 2.04927 0.00016 -0.00028 0.00147 0.00120 2.05046 R16 2.05098 -0.00051 -0.00046 -0.00105 -0.00151 2.04946 A1 1.95103 0.00038 -0.00705 0.00181 -0.00667 1.94437 A2 1.86514 0.00071 0.00762 0.02587 0.03361 1.89875 A3 1.94697 -0.00058 -0.00217 -0.02190 -0.02469 1.92228 A4 1.87903 0.00005 0.00811 0.01313 0.02162 1.90065 A5 1.95366 -0.00062 -0.00498 -0.01805 -0.02385 1.92981 A6 1.86214 0.00014 0.00040 0.00298 0.00376 1.86590 A7 2.14635 -0.00047 0.00869 0.00183 0.00975 2.15610 A8 2.03518 0.00073 -0.00203 0.00323 0.00147 2.03665 A9 2.10064 -0.00027 -0.00611 -0.00477 -0.01065 2.08999 A10 2.14631 -0.00048 0.00873 0.00175 0.00972 2.15603 A11 2.10062 -0.00026 -0.00612 -0.00474 -0.01063 2.09000 A12 2.03526 0.00074 -0.00206 0.00323 0.00144 2.03670 A13 1.95085 0.00038 -0.00703 0.00187 -0.00659 1.94425 A14 1.86515 0.00071 0.00764 0.02590 0.03367 1.89882 A15 1.94703 -0.00058 -0.00221 -0.02194 -0.02475 1.92228 A16 1.87907 0.00005 0.00810 0.01308 0.02155 1.90062 A17 1.95372 -0.00062 -0.00496 -0.01806 -0.02383 1.92989 A18 1.86216 0.00014 0.00039 0.00298 0.00375 1.86591 A19 1.89759 0.00036 0.00046 0.00987 0.01060 1.90819 A20 1.90541 0.00047 0.00154 0.01293 0.01443 1.91984 A21 1.93950 -0.00118 -0.00224 -0.02454 -0.02702 1.91247 A22 1.93393 -0.00013 0.00256 -0.00210 0.00013 1.93407 A23 1.89955 0.00055 -0.00330 0.00826 0.00491 1.90446 A24 1.88816 -0.00008 0.00104 -0.00478 -0.00360 1.88456 A25 1.89763 0.00036 0.00045 0.00987 0.01061 1.90823 A26 1.93958 -0.00119 -0.00226 -0.02460 -0.02709 1.91249 A27 1.90527 0.00047 0.00156 0.01301 0.01452 1.91979 A28 1.89966 0.00055 -0.00333 0.00816 0.00478 1.90444 A29 1.93386 -0.00013 0.00261 -0.00205 0.00023 1.93409 A30 1.88815 -0.00008 0.00102 -0.00477 -0.00361 1.88455 D1 -0.37899 0.00059 0.02298 0.04074 0.06340 -0.31559 D2 2.81072 0.00062 0.01394 0.03400 0.04735 2.85807 D3 1.67269 0.00129 0.03367 0.07337 0.10711 1.77980 D4 -1.42078 0.00133 0.02463 0.06663 0.09106 -1.32973 D5 -2.58137 0.00157 0.03747 0.08053 0.11777 -2.46360 D6 0.60834 0.00161 0.02843 0.07379 0.10172 0.71006 D7 0.86166 -0.00020 -0.00614 -0.02086 -0.02711 0.83455 D8 -1.22882 -0.00038 -0.00090 -0.02220 -0.02311 -1.25193 D9 2.97322 0.00015 -0.00178 -0.00948 -0.01113 2.96209 D10 -1.18166 -0.00131 -0.01652 -0.06132 -0.07805 -1.25971 D11 3.01105 -0.00149 -0.01128 -0.06267 -0.07405 2.93699 D12 0.92990 -0.00096 -0.01216 -0.04995 -0.06207 0.86783 D13 3.06038 -0.00116 -0.01928 -0.06286 -0.08212 2.97826 D14 0.96990 -0.00135 -0.01403 -0.06420 -0.07812 0.89178 D15 -1.11125 -0.00081 -0.01491 -0.05148 -0.06614 -1.17739 D16 0.13110 -0.00055 -0.03059 -0.05011 -0.08142 0.04968 D17 -3.06006 -0.00057 -0.02091 -0.04400 -0.06557 -3.12563 D18 -3.06035 -0.00056 -0.02098 -0.04291 -0.06456 -3.12491 D19 0.03167 -0.00058 -0.01130 -0.03680 -0.04871 -0.01704 D20 -0.37985 0.00059 0.02303 0.04087 0.06358 -0.31627 D21 1.67178 0.00129 0.03372 0.07348 0.10727 1.77905 D22 -2.58222 0.00157 0.03751 0.08064 0.11792 -2.46430 D23 2.80959 0.00063 0.01392 0.03518 0.04851 2.85809 D24 -1.42197 0.00133 0.02461 0.06779 0.09219 -1.32977 D25 0.60722 0.00161 0.02840 0.07495 0.10284 0.71006 D26 0.86250 -0.00020 -0.00620 -0.02099 -0.02729 0.83521 D27 2.97422 0.00014 -0.00191 -0.00973 -0.01150 2.96272 D28 -1.22777 -0.00039 -0.00101 -0.02248 -0.02350 -1.25127 D29 -1.18075 -0.00131 -0.01660 -0.06149 -0.07829 -1.25904 D30 0.93097 -0.00097 -0.01230 -0.05023 -0.06250 0.86847 D31 3.01216 -0.00150 -0.01140 -0.06298 -0.07449 2.93767 D32 3.06121 -0.00116 -0.01935 -0.06299 -0.08232 2.97889 D33 -1.11026 -0.00082 -0.01505 -0.05173 -0.06653 -1.17679 D34 0.97094 -0.00135 -0.01415 -0.06448 -0.07852 0.89241 D35 -1.12317 0.00027 -0.00584 0.01063 0.00515 -1.11802 D36 0.99198 -0.00062 -0.01037 -0.00841 -0.01855 0.97343 D37 3.06612 -0.00046 -0.00960 -0.01041 -0.01986 3.04626 D38 3.06592 -0.00045 -0.00955 -0.01027 -0.01967 3.04625 D39 -1.10212 -0.00135 -0.01407 -0.02930 -0.04338 -1.14550 D40 0.97202 -0.00118 -0.01330 -0.03130 -0.04469 0.92733 D41 0.99179 -0.00062 -0.01033 -0.00829 -0.01840 0.97339 D42 3.10694 -0.00151 -0.01486 -0.02732 -0.04210 3.06484 D43 -1.10211 -0.00135 -0.01409 -0.02932 -0.04341 -1.14552 Item Value Threshold Converged? Maximum Force 0.004780 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.119618 0.001800 NO RMS Displacement 0.037472 0.001200 NO Predicted change in Energy=-1.884867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.107685 -1.029595 0.026030 2 6 0 -0.631343 -0.800837 -0.228410 3 6 0 0.038426 0.224186 0.251700 4 6 0 -0.570005 1.266654 1.168046 5 6 0 -2.108458 1.243384 1.102232 6 6 0 -2.603246 -0.211888 1.233304 7 1 0 -2.667117 -0.727342 -0.858409 8 1 0 -2.301432 -2.086104 0.176004 9 1 0 -0.257477 1.060122 2.190899 10 1 0 -0.192580 2.251587 0.915679 11 1 0 -2.522804 1.863674 1.889477 12 1 0 -2.437764 1.646297 0.150089 13 1 0 -2.208983 -0.640139 2.149006 14 1 0 -3.685900 -0.247565 1.286145 15 1 0 1.082377 0.334726 0.020473 16 1 0 -0.134504 -1.513135 -0.861889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515472 0.000000 3 C 2.495734 1.315206 0.000000 4 C 2.990221 2.495670 1.515460 0.000000 5 C 2.514885 2.851547 2.524140 1.540036 0.000000 6 C 1.540045 2.524257 2.851690 2.514839 1.542664 7 H 1.089290 2.132294 3.075338 3.532763 2.835485 8 H 1.084546 2.145847 3.289088 3.901662 3.461305 9 H 3.532258 3.075061 2.132332 1.089292 2.155206 10 H 3.901956 3.289186 2.145830 1.084543 2.172985 11 H 3.466376 3.893930 3.454002 2.165714 1.084526 12 H 2.699026 3.065108 2.857314 2.160762 1.085062 13 H 2.160779 2.857775 3.065563 2.698961 2.157198 14 H 2.165692 3.454027 3.893999 3.466353 2.178319 15 H 3.469567 2.070816 1.074951 2.217156 3.489598 16 H 2.217128 1.074948 2.070814 3.469514 3.918249 6 7 8 9 10 6 C 0.000000 7 H 2.155234 0.000000 8 H 2.172938 1.746416 0.000000 9 H 2.835071 4.277811 4.258672 0.000000 10 H 3.461345 4.259664 4.879543 1.746421 0.000000 11 H 2.178300 3.779558 4.311118 2.422448 2.555133 12 H 2.157219 2.589175 3.734980 3.043380 2.448134 13 H 1.085059 3.043359 2.447876 2.588633 3.734844 14 H 1.084529 2.422233 2.555267 3.779247 4.311182 15 H 3.918362 3.994887 4.163504 2.651821 2.470074 16 H 3.489666 2.651719 2.470039 3.994533 4.163683 11 12 13 14 15 11 H 0.000000 12 H 1.754981 0.000000 13 H 2.536714 3.045621 0.000000 14 H 2.484780 2.536765 1.754972 0.000000 15 H 4.339146 3.758778 4.039068 4.967640 0.000000 16 H 4.967578 4.038703 3.759133 4.339139 2.382006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489990 0.043440 -0.123605 2 6 0 0.655912 1.306021 -0.040771 3 6 0 -0.656777 1.305632 0.040554 4 6 0 -1.489971 0.042516 0.123885 5 6 0 -0.691245 -1.189169 -0.341626 6 6 0 0.691947 -1.188871 0.341448 7 1 0 1.798883 -0.105821 -1.157461 8 1 0 2.395292 0.154807 0.463137 9 1 0 -1.798157 -0.107024 1.157914 10 1 0 -2.395683 0.153287 -0.462329 11 1 0 -1.237252 -2.096092 -0.105909 12 1 0 -0.556267 -1.149593 -1.417532 13 1 0 0.556918 -1.149774 1.417363 14 1 0 1.238524 -2.095375 0.105426 15 1 0 -1.188906 2.238730 0.081619 16 1 0 1.187506 2.239434 -0.081539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7243699 4.5872590 2.5746022 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.3494367229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000012 0.003076 0.000061 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724584. 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) = -231.728837651 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0015 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 -0.000782484 0.000659055 -0.000844525 2 6 -0.002267150 -0.001403086 -0.003351725 3 6 0.002500468 0.001276404 0.003275548 4 6 0.000002386 -0.000341075 0.001255576 5 6 -0.000299942 -0.001117276 0.000724104 6 6 -0.000062265 0.001263120 -0.000523896 7 1 0.000381968 -0.001182574 0.000384874 8 1 0.000458075 -0.000388401 0.000766222 9 1 0.000479755 0.000845819 -0.000869511 10 1 -0.000221771 0.000299169 -0.000902454 11 1 -0.000121015 -0.000326423 -0.000051450 12 1 -0.000015365 0.000375595 -0.000015408 13 1 -0.000191130 -0.000294512 0.000133834 14 1 0.000172130 0.000309080 0.000026198 15 1 0.000248904 -0.000045524 0.000512823 16 1 -0.000282563 0.000070630 -0.000520209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351725 RMS 0.001027258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696122 RMS 0.000510558 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.03D-03 DEPred=-1.88D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 2.6907D+00 1.3571D+00 Trust test= 1.08D+00 RLast= 4.52D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00587 0.00665 0.00806 0.01255 Eigenvalues --- 0.03232 0.03720 0.04331 0.04575 0.05134 Eigenvalues --- 0.05462 0.05949 0.06275 0.07365 0.07862 Eigenvalues --- 0.07893 0.09174 0.09250 0.09295 0.11597 Eigenvalues --- 0.12043 0.15756 0.15994 0.18027 0.18314 Eigenvalues --- 0.21981 0.28182 0.29180 0.29390 0.30648 Eigenvalues --- 0.30838 0.31271 0.31383 0.31385 0.31414 Eigenvalues --- 0.31451 0.31466 0.31471 0.32718 0.37207 Eigenvalues --- 0.37230 0.61927 RFO step: Lambda=-3.05584625D-04 EMin= 5.65326127D-03 Quartic linear search produced a step of 0.42295. Iteration 1 RMS(Cart)= 0.02132572 RMS(Int)= 0.00056201 Iteration 2 RMS(Cart)= 0.00056172 RMS(Int)= 0.00030435 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00030435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86383 0.00005 -0.00415 0.00188 -0.00231 2.86152 R2 2.91026 0.00058 -0.00039 0.00213 0.00183 2.91209 R3 2.05846 -0.00084 -0.00163 -0.00124 -0.00286 2.05560 R4 2.04949 0.00040 0.00151 0.00132 0.00283 2.05233 R5 2.48538 0.00370 0.00108 0.00445 0.00546 2.49084 R6 2.03136 0.00013 0.00068 -0.00001 0.00067 2.03203 R7 2.86380 0.00006 -0.00415 0.00193 -0.00226 2.86155 R8 2.03136 0.00013 0.00068 -0.00002 0.00066 2.03203 R9 2.91025 0.00057 -0.00036 0.00214 0.00187 2.91212 R10 2.05846 -0.00084 -0.00162 -0.00125 -0.00287 2.05559 R11 2.04949 0.00040 0.00152 0.00132 0.00284 2.05233 R12 2.91521 -0.00065 -0.00311 -0.00237 -0.00553 2.90969 R13 2.04946 -0.00018 -0.00064 0.00011 -0.00053 2.04893 R14 2.05047 0.00016 0.00050 0.00102 0.00152 2.05199 R15 2.05046 0.00016 0.00051 0.00103 0.00153 2.05200 R16 2.04946 -0.00018 -0.00064 0.00010 -0.00054 2.04893 A1 1.94437 0.00001 -0.00282 0.00076 -0.00296 1.94141 A2 1.89875 -0.00013 0.01422 -0.00600 0.00825 1.90700 A3 1.92228 -0.00008 -0.01044 0.00075 -0.00983 1.91246 A4 1.90065 0.00030 0.00914 0.00450 0.01386 1.91451 A5 1.92981 -0.00005 -0.01009 0.00067 -0.00974 1.92007 A6 1.86590 -0.00004 0.00159 -0.00081 0.00096 1.86685 A7 2.15610 -0.00033 0.00412 0.00220 0.00495 2.16106 A8 2.03665 -0.00010 0.00062 -0.00397 -0.00385 2.03279 A9 2.08999 0.00044 -0.00450 0.00359 -0.00139 2.08861 A10 2.15603 -0.00032 0.00411 0.00234 0.00499 2.16102 A11 2.09000 0.00044 -0.00449 0.00361 -0.00144 2.08856 A12 2.03670 -0.00010 0.00061 -0.00396 -0.00394 2.03277 A13 1.94425 0.00001 -0.00279 0.00093 -0.00275 1.94150 A14 1.89882 -0.00014 0.01424 -0.00622 0.00805 1.90687 A15 1.92228 -0.00007 -0.01047 0.00087 -0.00974 1.91254 A16 1.90062 0.00030 0.00911 0.00457 0.01390 1.91452 A17 1.92989 -0.00006 -0.01008 0.00052 -0.00987 1.92002 A18 1.86591 -0.00004 0.00159 -0.00082 0.00094 1.86685 A19 1.90819 0.00048 0.00448 0.00398 0.00840 1.91659 A20 1.91984 -0.00012 0.00610 -0.00499 0.00116 1.92100 A21 1.91247 -0.00010 -0.01143 0.00636 -0.00513 1.90734 A22 1.93407 -0.00014 0.00006 -0.00202 -0.00203 1.93203 A23 1.90446 -0.00016 0.00208 -0.00287 -0.00077 1.90369 A24 1.88456 0.00003 -0.00152 -0.00040 -0.00190 1.88266 A25 1.90823 0.00048 0.00449 0.00384 0.00827 1.91650 A26 1.91249 -0.00010 -0.01146 0.00643 -0.00509 1.90740 A27 1.91979 -0.00012 0.00614 -0.00501 0.00119 1.92098 A28 1.90444 -0.00016 0.00202 -0.00271 -0.00067 1.90377 A29 1.93409 -0.00015 0.00010 -0.00212 -0.00209 1.93200 A30 1.88455 0.00003 -0.00153 -0.00037 -0.00187 1.88267 D1 -0.31559 0.00053 0.02681 0.04802 0.07462 -0.24097 D2 2.85807 0.00020 0.02003 -0.01847 0.00128 2.85935 D3 1.77980 0.00082 0.04530 0.05017 0.09544 1.87523 D4 -1.32973 0.00049 0.03851 -0.01632 0.02210 -1.30763 D5 -2.46360 0.00065 0.04981 0.04612 0.09577 -2.36783 D6 0.71006 0.00032 0.04302 -0.02037 0.02244 0.73250 D7 0.83455 -0.00018 -0.01146 -0.01582 -0.02738 0.80717 D8 -1.25193 -0.00022 -0.00977 -0.01873 -0.02849 -1.28042 D9 2.96209 -0.00013 -0.00471 -0.01917 -0.02383 2.93826 D10 -1.25971 -0.00022 -0.03301 -0.01176 -0.04493 -1.30464 D11 2.93699 -0.00026 -0.03132 -0.01468 -0.04603 2.89096 D12 0.86783 -0.00016 -0.02625 -0.01512 -0.04137 0.82646 D13 2.97826 -0.00032 -0.03473 -0.01386 -0.04866 2.92960 D14 0.89178 -0.00036 -0.03304 -0.01677 -0.04977 0.84201 D15 -1.17739 -0.00026 -0.02797 -0.01721 -0.04511 -1.22250 D16 0.04968 -0.00048 -0.03444 -0.06653 -0.10141 -0.05173 D17 -3.12563 -0.00013 -0.02773 0.00603 -0.02204 3.13551 D18 -3.12491 -0.00015 -0.02731 0.00176 -0.02589 3.13238 D19 -0.01704 0.00021 -0.02060 0.07431 0.05347 0.03643 D20 -0.31627 0.00054 0.02689 0.04918 0.07585 -0.24042 D21 1.77905 0.00083 0.04537 0.05138 0.09672 1.87577 D22 -2.46430 0.00066 0.04987 0.04725 0.09697 -2.36733 D23 2.85809 0.00019 0.02052 -0.02146 -0.00123 2.85687 D24 -1.32977 0.00048 0.03899 -0.01926 0.01964 -1.31013 D25 0.71006 0.00031 0.04350 -0.02339 0.01990 0.72996 D26 0.83521 -0.00019 -0.01154 -0.01690 -0.02854 0.80667 D27 2.96272 -0.00014 -0.00486 -0.02003 -0.02484 2.93788 D28 -1.25127 -0.00023 -0.00994 -0.01966 -0.02957 -1.28084 D29 -1.25904 -0.00022 -0.03311 -0.01273 -0.04599 -1.30504 D30 0.86847 -0.00016 -0.02643 -0.01586 -0.04230 0.82617 D31 2.93767 -0.00026 -0.03151 -0.01549 -0.04703 2.89064 D32 2.97889 -0.00032 -0.03482 -0.01477 -0.04966 2.92923 D33 -1.17679 -0.00026 -0.02814 -0.01790 -0.04596 -1.22275 D34 0.89241 -0.00036 -0.03321 -0.01753 -0.05069 0.84172 D35 -1.11802 -0.00009 0.00218 0.00213 0.00453 -1.11349 D36 0.97343 -0.00002 -0.00785 0.01063 0.00290 0.97632 D37 3.04626 -0.00017 -0.00840 0.00721 -0.00108 3.04518 D38 3.04625 -0.00017 -0.00832 0.00704 -0.00118 3.04507 D39 -1.14550 -0.00010 -0.01835 0.01554 -0.00281 -1.14831 D40 0.92733 -0.00025 -0.01890 0.01212 -0.00678 0.92055 D41 0.97339 -0.00002 -0.00778 0.01053 0.00286 0.97625 D42 3.06484 0.00005 -0.01781 0.01904 0.00122 3.06606 D43 -1.14552 -0.00010 -0.01836 0.01562 -0.00275 -1.14827 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.073375 0.001800 NO RMS Displacement 0.021275 0.001200 NO Predicted change in Energy=-3.554229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.113402 -1.030221 0.016581 2 6 0 -0.643676 -0.782984 -0.251265 3 6 0 0.042277 0.208876 0.280761 4 6 0 -0.564498 1.267391 1.177627 5 6 0 -2.103819 1.240820 1.110143 6 6 0 -2.606258 -0.210130 1.224583 7 1 0 -2.689040 -0.763441 -0.867005 8 1 0 -2.277849 -2.088959 0.194127 9 1 0 -0.239516 1.098950 2.201964 10 1 0 -0.196568 2.246548 0.885438 11 1 0 -2.521465 1.854433 1.900484 12 1 0 -2.428298 1.654808 0.160177 13 1 0 -2.217841 -0.649176 2.138630 14 1 0 -3.688924 -0.237774 1.276141 15 1 0 1.086421 0.318648 0.048410 16 1 0 -0.146038 -1.493764 -0.886419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514252 0.000000 3 C 2.500420 1.318093 0.000000 4 C 3.004355 2.500408 1.514265 0.000000 5 C 2.520634 2.842750 2.521608 1.541028 0.000000 6 C 1.541014 2.521510 2.842728 2.520725 1.539739 7 H 1.087775 2.136125 3.118150 3.580290 2.875527 8 H 1.086045 2.138800 3.266579 3.894602 3.457860 9 H 3.580603 3.118229 2.136038 1.087773 2.165138 10 H 3.894404 3.266507 2.138876 1.086047 2.167853 11 H 3.469414 3.887426 3.450237 2.167224 1.084246 12 H 2.707242 3.049096 2.865135 2.158482 1.085867 13 H 2.158517 2.864873 3.048945 2.707452 2.154732 14 H 2.167195 3.450182 3.887433 3.469475 2.174017 15 H 3.472654 2.072833 1.075302 2.213770 3.486446 16 H 2.213776 1.075302 2.072862 3.472661 3.911152 6 7 8 9 10 6 C 0.000000 7 H 2.165120 0.000000 8 H 2.167876 1.747020 0.000000 9 H 2.875836 4.345945 4.283571 0.000000 10 H 3.457875 4.282932 4.858628 1.747017 0.000000 11 H 2.174041 3.813180 4.303643 2.422589 2.566948 12 H 2.154675 2.640268 3.746943 3.044443 2.420078 13 H 1.085869 3.044491 2.420262 2.640782 3.747167 14 H 1.084245 2.422637 2.566861 3.813449 4.303609 15 H 3.911377 4.032741 4.139580 2.646654 2.462412 16 H 3.486650 2.645866 2.463018 4.033487 4.139078 11 12 13 14 15 11 H 0.000000 12 H 1.754194 0.000000 13 H 2.533172 3.044160 0.000000 14 H 2.475902 2.533065 1.754201 0.000000 15 H 4.336549 3.761789 4.027885 4.961940 0.000000 16 H 4.961845 4.027106 3.762529 4.336614 2.382792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497545 0.044203 -0.117566 2 6 0 0.655429 1.301617 -0.065496 3 6 0 -0.656084 1.301292 0.066049 4 6 0 -1.497604 0.043437 0.117451 5 6 0 -0.690571 -1.187229 -0.339634 6 6 0 0.691236 -1.186876 0.339634 7 1 0 1.853359 -0.107562 -1.134236 8 1 0 2.375155 0.167756 0.510150 9 1 0 -1.853727 -0.108623 1.133967 10 1 0 -2.375042 0.166625 -0.510580 11 1 0 -1.232979 -2.096100 -0.104395 12 1 0 -0.556607 -1.148428 -1.416507 13 1 0 0.557334 -1.148179 1.416521 14 1 0 1.234110 -2.095447 0.104317 15 1 0 -1.187683 2.235344 0.101020 16 1 0 1.186368 2.235951 -0.102888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7433141 4.5595893 2.5710136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2447200425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000012 0.002241 0.000021 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724584. 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) = -231.729011383 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0015 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 -0.000315398 0.000625866 -0.000020723 2 6 0.001974609 -0.003029992 0.003587350 3 6 -0.000482568 0.002554238 -0.004662130 4 6 -0.000408377 -0.000399744 0.000554476 5 6 -0.000144661 0.000248213 -0.000050053 6 6 -0.000155448 -0.000132899 0.000213510 7 1 -0.000258892 -0.000075722 0.000246090 8 1 0.000243928 0.000283419 -0.000162420 9 1 -0.000256579 0.000295412 0.000051835 10 1 0.000074494 -0.000421624 -0.000021959 11 1 -0.000012403 -0.000104914 0.000085769 12 1 0.000046528 0.000080981 0.000348003 13 1 -0.000290781 0.000016376 -0.000215203 14 1 -0.000016203 0.000116434 -0.000067031 15 1 0.000390238 -0.001158213 0.001532107 16 1 -0.000388486 0.001102169 -0.001419621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004662130 RMS 0.001153785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468344 RMS 0.000334258 Search for a local minimum. Step number 7 out of a maximum of 99 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 6 7 DE= -1.74D-04 DEPred=-3.55D-04 R= 4.89D-01 Trust test= 4.89D-01 RLast= 3.10D-01 DXMaxT set to 1.60D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00497 0.00566 0.00653 0.01137 0.01573 Eigenvalues --- 0.03193 0.03746 0.04371 0.04540 0.05126 Eigenvalues --- 0.05435 0.05912 0.06221 0.07494 0.07940 Eigenvalues --- 0.07971 0.09193 0.09220 0.09289 0.11668 Eigenvalues --- 0.12080 0.15748 0.15989 0.18482 0.18526 Eigenvalues --- 0.21985 0.28064 0.29150 0.29475 0.30687 Eigenvalues --- 0.30838 0.31307 0.31383 0.31385 0.31415 Eigenvalues --- 0.31466 0.31470 0.31473 0.32582 0.37207 Eigenvalues --- 0.37230 0.61219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.65320114D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67022 0.32978 Iteration 1 RMS(Cart)= 0.01234640 RMS(Int)= 0.00026015 Iteration 2 RMS(Cart)= 0.00022104 RMS(Int)= 0.00014490 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.00073 0.00076 -0.00036 0.00048 2.86200 R2 2.91209 -0.00004 -0.00060 0.00242 0.00172 2.91381 R3 2.05560 -0.00008 0.00094 -0.00293 -0.00199 2.05361 R4 2.05233 -0.00034 -0.00093 0.00063 -0.00031 2.05202 R5 2.49084 -0.00028 -0.00180 0.00397 0.00232 2.49315 R6 2.03203 -0.00007 -0.00022 0.00001 -0.00021 2.03182 R7 2.86155 0.00074 0.00074 -0.00034 0.00049 2.86204 R8 2.03203 -0.00007 -0.00022 0.00001 -0.00021 2.03181 R9 2.91212 -0.00004 -0.00062 0.00238 0.00167 2.91380 R10 2.05559 -0.00007 0.00095 -0.00292 -0.00198 2.05362 R11 2.05233 -0.00035 -0.00094 0.00062 -0.00032 2.05201 R12 2.90969 -0.00008 0.00182 -0.00383 -0.00211 2.90757 R13 2.04893 0.00001 0.00017 -0.00081 -0.00063 2.04830 R14 2.05199 -0.00029 -0.00050 -0.00011 -0.00061 2.05138 R15 2.05200 -0.00029 -0.00051 -0.00011 -0.00062 2.05138 R16 2.04893 0.00001 0.00018 -0.00081 -0.00064 2.04829 A1 1.94141 0.00055 0.00097 0.00119 0.00241 1.94383 A2 1.90700 0.00014 -0.00272 0.00841 0.00563 1.91263 A3 1.91246 -0.00040 0.00324 -0.01004 -0.00686 1.90559 A4 1.91451 -0.00039 -0.00457 0.00903 0.00434 1.91885 A5 1.92007 0.00003 0.00321 -0.00754 -0.00434 1.91573 A6 1.86685 0.00005 -0.00032 -0.00104 -0.00133 1.86552 A7 2.16106 -0.00037 -0.00163 0.00143 -0.00006 2.16100 A8 2.03279 0.00025 0.00127 0.00030 0.00100 2.03380 A9 2.08861 0.00015 0.00046 -0.00033 -0.00044 2.08817 A10 2.16102 -0.00035 -0.00165 0.00152 -0.00005 2.16097 A11 2.08856 0.00014 0.00047 -0.00022 -0.00041 2.08815 A12 2.03277 0.00025 0.00130 0.00039 0.00102 2.03379 A13 1.94150 0.00054 0.00091 0.00107 0.00225 1.94375 A14 1.90687 0.00017 -0.00265 0.00862 0.00589 1.91275 A15 1.91254 -0.00043 0.00321 -0.01013 -0.00700 1.90554 A16 1.91452 -0.00040 -0.00458 0.00900 0.00428 1.91881 A17 1.92002 0.00005 0.00325 -0.00750 -0.00427 1.91575 A18 1.86685 0.00004 -0.00031 -0.00103 -0.00131 1.86554 A19 1.91659 -0.00018 -0.00277 0.00790 0.00507 1.92167 A20 1.92100 0.00023 -0.00038 0.00126 0.00089 1.92189 A21 1.90734 -0.00011 0.00169 -0.00371 -0.00200 1.90534 A22 1.93203 -0.00008 0.00067 -0.00321 -0.00254 1.92949 A23 1.90369 0.00020 0.00025 -0.00002 0.00027 1.90396 A24 1.88266 -0.00005 0.00063 -0.00247 -0.00185 1.88081 A25 1.91650 -0.00017 -0.00273 0.00809 0.00530 1.92180 A26 1.90740 -0.00012 0.00168 -0.00383 -0.00213 1.90527 A27 1.92098 0.00023 -0.00039 0.00132 0.00095 1.92193 A28 1.90377 0.00019 0.00022 -0.00016 0.00010 1.90386 A29 1.93200 -0.00008 0.00069 -0.00319 -0.00250 1.92950 A30 1.88267 -0.00005 0.00062 -0.00249 -0.00189 1.88078 D1 -0.24097 -0.00042 -0.02461 0.00435 -0.02022 -0.26120 D2 2.85935 0.00052 -0.00042 0.04404 0.04367 2.90302 D3 1.87523 -0.00046 -0.03147 0.02202 -0.00941 1.86583 D4 -1.30763 0.00049 -0.00729 0.06172 0.05449 -1.25314 D5 -2.36783 -0.00055 -0.03158 0.01987 -0.01172 -2.37955 D6 0.73250 0.00039 -0.00740 0.05956 0.05218 0.78467 D7 0.80717 0.00016 0.00903 -0.01450 -0.00543 0.80174 D8 -1.28042 0.00010 0.00939 -0.01687 -0.00746 -1.28788 D9 2.93826 0.00010 0.00786 -0.01231 -0.00444 2.93382 D10 -1.30464 -0.00011 0.01482 -0.03187 -0.01704 -1.32168 D11 2.89096 -0.00017 0.01518 -0.03424 -0.01907 2.87189 D12 0.82646 -0.00017 0.01364 -0.02967 -0.01605 0.81041 D13 2.92960 0.00004 0.01605 -0.03151 -0.01542 2.91417 D14 0.84201 -0.00001 0.01641 -0.03389 -0.01745 0.82456 D15 -1.22250 -0.00002 0.01488 -0.02932 -0.01443 -1.23693 D16 -0.05173 0.00056 0.03344 0.00271 0.03621 -0.01552 D17 3.13551 -0.00049 0.00727 -0.04309 -0.03576 3.09975 D18 3.13238 -0.00041 0.00854 -0.03820 -0.02960 3.10278 D19 0.03643 -0.00147 -0.01763 -0.08400 -0.10157 -0.06513 D20 -0.24042 -0.00046 -0.02501 0.00356 -0.02142 -0.26184 D21 1.87577 -0.00050 -0.03190 0.02125 -0.01059 1.86518 D22 -2.36733 -0.00059 -0.03198 0.01918 -0.01281 -2.38013 D23 2.85687 0.00057 0.00040 0.04800 0.04846 2.90533 D24 -1.31013 0.00053 -0.00648 0.06569 0.05928 -1.25085 D25 0.72996 0.00043 -0.00656 0.06362 0.05707 0.78703 D26 0.80667 0.00019 0.00941 -0.01383 -0.00437 0.80230 D27 2.93788 0.00012 0.00819 -0.01183 -0.00362 2.93425 D28 -1.28084 0.00012 0.00975 -0.01633 -0.00655 -1.28739 D29 -1.30504 -0.00011 0.01517 -0.03135 -0.01617 -1.32120 D30 0.82617 -0.00018 0.01395 -0.02935 -0.01542 0.81075 D31 2.89064 -0.00018 0.01551 -0.03385 -0.01835 2.87229 D32 2.92923 0.00004 0.01638 -0.03102 -0.01459 2.91464 D33 -1.22275 -0.00002 0.01516 -0.02902 -0.01384 -1.23659 D34 0.84172 -0.00002 0.01672 -0.03352 -0.01677 0.82494 D35 -1.11349 0.00030 -0.00149 0.01882 0.01729 -1.09619 D36 0.97632 0.00017 -0.00095 0.01893 0.01795 0.99428 D37 3.04518 0.00018 0.00036 0.01386 0.01421 3.05939 D38 3.04507 0.00019 0.00039 0.01408 0.01446 3.05953 D39 -1.14831 0.00006 0.00093 0.01419 0.01513 -1.13318 D40 0.92055 0.00006 0.00224 0.00913 0.01138 0.93193 D41 0.97625 0.00018 -0.00094 0.01904 0.01809 0.99434 D42 3.06606 0.00005 -0.00040 0.01915 0.01875 3.08480 D43 -1.14827 0.00005 0.00091 0.01409 0.01500 -1.13326 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.041095 0.001800 NO RMS Displacement 0.012313 0.001200 NO Predicted change in Energy=-2.173943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111314 -1.032755 0.017804 2 6 0 -0.639584 -0.790123 -0.244617 3 6 0 0.041951 0.215532 0.269944 4 6 0 -0.563461 1.268806 1.174308 5 6 0 -2.104034 1.240873 1.116408 6 6 0 -2.611001 -0.208057 1.221015 7 1 0 -2.686027 -0.779886 -0.869174 8 1 0 -2.270583 -2.090284 0.205970 9 1 0 -0.228013 1.108794 2.195508 10 1 0 -0.202385 2.247686 0.873399 11 1 0 -2.518104 1.847367 1.913638 12 1 0 -2.432991 1.664830 0.172772 13 1 0 -2.233913 -0.650696 2.137681 14 1 0 -3.693822 -0.230139 1.264234 15 1 0 1.094764 0.302144 0.069654 16 1 0 -0.149977 -1.480069 -0.908166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.501668 1.319320 0.000000 4 C 3.005085 2.501666 1.514525 0.000000 5 C 2.525147 2.849903 2.524496 1.541914 0.000000 6 C 1.541924 2.524551 2.849933 2.525020 1.538622 7 H 1.086724 2.139651 3.119345 3.588628 2.892183 8 H 1.085882 2.133918 3.266297 3.890428 3.457346 9 H 3.588237 3.119212 2.139765 1.086728 2.168260 10 H 3.890674 3.266402 2.133895 1.085876 2.165408 11 H 3.471997 3.891433 3.452318 2.168403 1.083911 12 H 2.721113 3.068764 2.869712 2.157557 1.085542 13 H 2.157517 2.869960 3.068933 2.720843 2.153579 14 H 2.168435 3.452330 3.891431 3.471900 2.170980 15 H 3.473266 2.073590 1.075189 2.214589 3.494168 16 H 2.214578 1.075192 2.073606 3.473324 3.914175 6 7 8 9 10 6 C 0.000000 7 H 2.168296 0.000000 8 H 2.165405 1.745185 0.000000 9 H 2.891775 4.359039 4.285376 0.000000 10 H 3.457302 4.286167 4.851895 1.745195 0.000000 11 H 2.170973 3.830757 4.299127 2.422696 2.570001 12 H 2.153649 2.669516 3.758771 3.043446 2.409606 13 H 1.085542 3.043399 2.409413 2.668854 3.758475 14 H 1.083908 2.422664 2.570150 3.830384 4.299128 15 H 3.913901 4.043089 4.131325 2.630527 2.472597 16 H 3.494004 2.631222 2.471969 4.042411 4.131934 11 12 13 14 15 11 H 0.000000 12 H 1.752477 0.000000 13 H 2.524139 3.043380 0.000000 14 H 2.473878 2.524260 1.752460 0.000000 15 H 4.340599 3.783200 4.032955 4.963960 0.000000 16 H 4.964114 4.033729 3.782570 4.340563 2.383651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.498047 0.044796 -0.116610 2 6 0 0.657881 1.303424 -0.055778 3 6 0 -0.656761 1.304012 0.055224 4 6 0 -1.497963 0.046086 0.116763 5 6 0 -0.693838 -1.190104 -0.333477 6 6 0 0.692731 -1.190699 0.333443 7 1 0 1.864136 -0.100215 -1.129487 8 1 0 2.369696 0.166570 0.519424 9 1 0 -1.863692 -0.098532 1.129830 10 1 0 -2.369798 0.168489 -0.518885 11 1 0 -1.234796 -2.096579 -0.087444 12 1 0 -0.569272 -1.161032 -1.411456 13 1 0 0.568086 -1.161522 1.411411 14 1 0 1.232889 -2.097667 0.087484 15 1 0 -1.183567 2.238196 0.131428 16 1 0 1.185738 2.237203 -0.129696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7315876 4.5577719 2.5628585 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0919064715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000177 0.000353 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724530. 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) = -231.729059867 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0015 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 0.000355657 -0.000408165 0.001362136 2 6 0.000596904 0.003233097 -0.001631404 3 6 -0.000215408 -0.003488425 0.001640605 4 6 -0.000717061 0.000603191 -0.001281932 5 6 0.000300647 0.000354483 -0.000685623 6 6 0.000443235 -0.000647079 0.000276377 7 1 -0.000212553 0.000573561 -0.000311424 8 1 -0.000238800 -0.000002377 -0.000222158 9 1 -0.000128275 -0.000456699 0.000492648 10 1 0.000077912 0.000079961 0.000319356 11 1 0.000130405 0.000140237 0.000328245 12 1 -0.000023069 0.000025306 0.000027383 13 1 -0.000044702 -0.000000807 0.000012947 14 1 -0.000279693 -0.000086313 -0.000249996 15 1 -0.000319620 0.001027245 -0.001263418 16 1 0.000274420 -0.000947215 0.001186259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488425 RMS 0.000924381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001879866 RMS 0.000316870 Search for a local minimum. Step number 8 out of a maximum of 99 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 6 7 8 DE= -4.85D-05 DEPred=-2.17D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 1.95D-01 DXMaxT set to 1.60D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00549 0.00566 0.00651 0.01250 0.02311 Eigenvalues --- 0.03172 0.03774 0.04368 0.04519 0.05119 Eigenvalues --- 0.05419 0.05895 0.06176 0.07541 0.07990 Eigenvalues --- 0.08032 0.09200 0.09253 0.09331 0.11691 Eigenvalues --- 0.12113 0.15773 0.15997 0.18363 0.18524 Eigenvalues --- 0.21983 0.28031 0.29172 0.29665 0.30653 Eigenvalues --- 0.30838 0.31321 0.31383 0.31385 0.31418 Eigenvalues --- 0.31466 0.31471 0.31489 0.32681 0.37214 Eigenvalues --- 0.37230 0.62407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.16760229D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49269 0.34818 0.15913 Iteration 1 RMS(Cart)= 0.00772012 RMS(Int)= 0.00007524 Iteration 2 RMS(Cart)= 0.00005900 RMS(Int)= 0.00004205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86200 0.00024 0.00013 0.00116 0.00127 2.86327 R2 2.91381 -0.00056 -0.00116 -0.00053 -0.00169 2.91213 R3 2.05361 0.00050 0.00146 0.00030 0.00176 2.05538 R4 2.05202 0.00000 -0.00029 -0.00005 -0.00035 2.05167 R5 2.49315 -0.00188 -0.00204 -0.00063 -0.00270 2.49045 R6 2.03182 0.00000 0.00000 0.00000 0.00000 2.03182 R7 2.86204 0.00022 0.00011 0.00115 0.00125 2.86328 R8 2.03181 0.00001 0.00000 0.00000 0.00001 2.03182 R9 2.91380 -0.00056 -0.00115 -0.00052 -0.00166 2.91214 R10 2.05362 0.00049 0.00146 0.00029 0.00175 2.05537 R11 2.05201 0.00001 -0.00029 -0.00005 -0.00034 2.05167 R12 2.90757 0.00022 0.00195 0.00008 0.00206 2.90963 R13 2.04830 0.00027 0.00040 0.00043 0.00084 2.04913 R14 2.05138 -0.00001 0.00007 -0.00014 -0.00007 2.05131 R15 2.05138 0.00000 0.00007 -0.00014 -0.00007 2.05131 R16 2.04829 0.00027 0.00041 0.00043 0.00084 2.04913 A1 1.94383 0.00021 -0.00075 0.00249 0.00180 1.94563 A2 1.91263 -0.00009 -0.00417 -0.00008 -0.00422 1.90840 A3 1.90559 0.00006 0.00504 -0.00069 0.00435 1.90994 A4 1.91885 -0.00016 -0.00440 -0.00147 -0.00587 1.91297 A5 1.91573 -0.00010 0.00375 -0.00008 0.00368 1.91941 A6 1.86552 0.00008 0.00052 -0.00030 0.00021 1.86573 A7 2.16100 0.00000 -0.00076 -0.00098 -0.00160 2.15940 A8 2.03380 -0.00011 0.00010 -0.00012 0.00012 2.03392 A9 2.08817 0.00012 0.00044 0.00111 0.00169 2.08986 A10 2.16097 -0.00001 -0.00077 -0.00096 -0.00157 2.15940 A11 2.08815 0.00013 0.00044 0.00112 0.00171 2.08986 A12 2.03379 -0.00011 0.00011 -0.00012 0.00014 2.03393 A13 1.94375 0.00022 -0.00070 0.00255 0.00191 1.94566 A14 1.91275 -0.00012 -0.00427 -0.00016 -0.00441 1.90835 A15 1.90554 0.00008 0.00510 -0.00066 0.00443 1.90998 A16 1.91881 -0.00014 -0.00439 -0.00144 -0.00582 1.91298 A17 1.91575 -0.00012 0.00373 -0.00011 0.00364 1.91939 A18 1.86554 0.00008 0.00051 -0.00031 0.00019 1.86573 A19 1.92167 -0.00026 -0.00391 0.00052 -0.00334 1.91832 A20 1.92189 0.00002 -0.00064 -0.00092 -0.00158 1.92031 A21 1.90534 0.00001 0.00183 0.00018 0.00201 1.90735 A22 1.92949 0.00006 0.00161 -0.00099 0.00061 1.93010 A23 1.90396 0.00017 -0.00001 0.00124 0.00122 1.90518 A24 1.88081 0.00000 0.00124 -0.00001 0.00124 1.88205 A25 1.92180 -0.00028 -0.00400 0.00044 -0.00352 1.91828 A26 1.90527 0.00002 0.00189 0.00021 0.00210 1.90737 A27 1.92193 0.00002 -0.00067 -0.00093 -0.00163 1.92030 A28 1.90386 0.00018 0.00006 0.00130 0.00135 1.90521 A29 1.92950 0.00007 0.00160 -0.00100 0.00059 1.93008 A30 1.88078 0.00000 0.00126 0.00001 0.00127 1.88206 D1 -0.26120 0.00014 -0.00161 0.00099 -0.00060 -0.26180 D2 2.90302 -0.00048 -0.02236 0.00086 -0.02147 2.88156 D3 1.86583 0.00002 -0.01042 0.00074 -0.00968 1.85615 D4 -1.25314 -0.00060 -0.03116 0.00061 -0.03054 -1.28368 D5 -2.37955 0.00010 -0.00930 -0.00006 -0.00935 -2.38889 D6 0.78467 -0.00053 -0.03004 -0.00019 -0.03021 0.75446 D7 0.80174 0.00004 0.00711 -0.00237 0.00475 0.80648 D8 -1.28788 -0.00002 0.00832 -0.00437 0.00393 -1.28394 D9 2.93382 -0.00005 0.00604 -0.00396 0.00209 2.93591 D10 -1.32168 0.00012 0.01579 -0.00294 0.01287 -1.30880 D11 2.87189 0.00006 0.01700 -0.00494 0.01206 2.88396 D12 0.81041 0.00004 0.01473 -0.00452 0.01021 0.82062 D13 2.91417 0.00018 0.01557 -0.00166 0.01392 2.92809 D14 0.82456 0.00011 0.01677 -0.00366 0.01311 0.83767 D15 -1.23693 0.00009 0.01450 -0.00324 0.01126 -1.22567 D16 -0.01552 -0.00043 -0.00223 -0.00081 -0.00301 -0.01853 D17 3.09975 0.00030 0.02165 0.00111 0.02279 3.12254 D18 3.10278 0.00021 0.01914 -0.00069 0.01847 3.12125 D19 -0.06513 0.00094 0.04302 0.00123 0.04426 -0.02087 D20 -0.26184 0.00018 -0.00120 0.00145 0.00027 -0.26156 D21 1.86518 0.00007 -0.01002 0.00122 -0.00880 1.85638 D22 -2.38013 0.00014 -0.00894 0.00038 -0.00854 -2.38868 D23 2.90533 -0.00053 -0.02439 -0.00043 -0.02479 2.88054 D24 -1.25085 -0.00064 -0.03320 -0.00066 -0.03385 -1.28470 D25 0.78703 -0.00057 -0.03212 -0.00150 -0.03360 0.75343 D26 0.80230 0.00002 0.00676 -0.00279 0.00398 0.80627 D27 2.93425 -0.00006 0.00579 -0.00429 0.00149 2.93575 D28 -1.28739 -0.00004 0.00803 -0.00474 0.00328 -1.28412 D29 -1.32120 0.00012 0.01552 -0.00331 0.01223 -1.30897 D30 0.81075 0.00005 0.01455 -0.00481 0.00975 0.82050 D31 2.87229 0.00006 0.01679 -0.00526 0.01153 2.88382 D32 2.91464 0.00018 0.01531 -0.00202 0.01330 2.92793 D33 -1.23659 0.00010 0.01434 -0.00352 0.01081 -1.22578 D34 0.82494 0.00012 0.01658 -0.00397 0.01260 0.83754 D35 -1.09619 0.00005 -0.00949 0.00468 -0.00483 -1.10103 D36 0.99428 0.00002 -0.00957 0.00601 -0.00356 0.99071 D37 3.05939 0.00017 -0.00704 0.00622 -0.00083 3.05856 D38 3.05953 0.00016 -0.00715 0.00615 -0.00102 3.05852 D39 -1.13318 0.00013 -0.00723 0.00748 0.00025 -1.13293 D40 0.93193 0.00027 -0.00470 0.00769 0.00299 0.93492 D41 0.99434 0.00002 -0.00963 0.00598 -0.00365 0.99068 D42 3.08480 -0.00001 -0.00971 0.00732 -0.00238 3.08242 D43 -1.13326 0.00013 -0.00717 0.00753 0.00035 -1.13291 Item Value Threshold Converged? Maximum Force 0.001880 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.031420 0.001800 NO RMS Displacement 0.007722 0.001200 NO Predicted change in Energy=-9.077987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110193 -1.031466 0.019830 2 6 0 -0.637914 -0.790256 -0.244700 3 6 0 0.043051 0.213881 0.269921 4 6 0 -0.565196 1.267694 1.172860 5 6 0 -2.104853 1.241423 1.113192 6 6 0 -2.609242 -0.209121 1.223772 7 1 0 -2.683448 -0.766707 -0.865766 8 1 0 -2.276439 -2.089332 0.198777 9 1 0 -0.236670 1.098697 2.195848 10 1 0 -0.199454 2.247607 0.881748 11 1 0 -2.517771 1.850442 1.909694 12 1 0 -2.434201 1.662056 0.168248 13 1 0 -2.229835 -0.649341 2.140602 14 1 0 -3.692453 -0.233875 1.266957 15 1 0 1.091356 0.314141 0.053028 16 1 0 -0.145234 -1.491819 -0.893632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515177 0.000000 3 C 2.499978 1.317892 0.000000 4 C 3.000439 2.499985 1.515185 0.000000 5 C 2.522200 2.850175 2.525953 1.541037 0.000000 6 C 1.541032 2.525918 2.850161 2.522241 1.539712 7 H 1.087658 2.137869 3.112095 3.575161 2.878129 8 H 1.085698 2.137530 3.269539 3.891891 3.458254 9 H 3.575295 3.112140 2.137835 1.087656 2.163937 10 H 3.891805 3.269517 2.137565 1.085699 2.167145 11 H 3.470318 3.892116 3.453259 2.166811 1.084354 12 H 2.716996 3.067736 2.871293 2.158227 1.085504 13 H 2.158242 2.871191 3.067672 2.717089 2.155500 14 H 2.166801 3.453241 3.892114 3.470346 2.172698 15 H 3.472992 2.073333 1.075192 2.215277 3.492786 16 H 2.215265 1.075192 2.073335 3.472991 3.916383 6 7 8 9 10 6 C 0.000000 7 H 2.163927 0.000000 8 H 2.167156 1.745923 0.000000 9 H 2.878266 4.340499 4.279308 0.000000 10 H 3.458261 4.279032 4.856887 1.745921 0.000000 11 H 2.172707 3.818389 4.302011 2.418766 2.566906 12 H 2.155474 2.651452 3.754827 3.042643 2.417859 13 H 1.085505 3.042662 2.417939 2.651678 3.754926 14 H 1.084354 2.418782 2.566870 3.818510 4.301997 15 H 3.916487 4.032563 4.140045 2.640239 2.468047 16 H 3.492857 2.639904 2.468282 4.032867 4.139833 11 12 13 14 15 11 H 0.000000 12 H 1.753598 0.000000 13 H 2.526884 3.045406 0.000000 14 H 2.477371 2.526838 1.753602 0.000000 15 H 4.339727 3.776202 4.039378 4.965760 0.000000 16 H 4.965710 4.039045 3.776494 4.339738 2.384703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495582 0.044829 -0.117713 2 6 0 0.656364 1.304889 -0.056689 3 6 0 -0.656622 1.304755 0.056917 4 6 0 -1.495610 0.044519 0.117665 5 6 0 -0.692702 -1.190247 -0.335641 6 6 0 0.692971 -1.190105 0.335643 7 1 0 1.849476 -0.103387 -1.135451 8 1 0 2.374791 0.165790 0.507666 9 1 0 -1.849640 -0.103811 1.135337 10 1 0 -2.374743 0.165334 -0.507851 11 1 0 -1.235168 -2.096514 -0.090219 12 1 0 -0.566463 -1.159895 -1.413353 13 1 0 0.566762 -1.159795 1.413360 14 1 0 1.235625 -2.096251 0.090186 15 1 0 -1.187300 2.238230 0.112102 16 1 0 1.186768 2.238458 -0.112869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7272768 4.5663904 2.5656125 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1440482636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000473 -0.000274 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724584. 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) = -231.729151375 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0015 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 -0.000040947 -0.000061521 0.000005493 2 6 0.000069537 0.000186234 0.000073589 3 6 -0.000153596 -0.000105549 -0.000121097 4 6 0.000024100 0.000042548 0.000053401 5 6 0.000044626 -0.000012100 -0.000125572 6 6 0.000116056 -0.000051584 0.000033288 7 1 0.000032003 0.000002284 -0.000017542 8 1 -0.000003252 0.000020266 -0.000025042 9 1 0.000017694 -0.000014542 -0.000006051 10 1 0.000012655 -0.000029798 0.000017295 11 1 0.000075150 -0.000030687 0.000008606 12 1 -0.000077402 -0.000040384 0.000062417 13 1 -0.000053555 0.000092497 0.000009622 14 1 0.000036793 -0.000012554 -0.000070151 15 1 -0.000034676 0.000045345 0.000053721 16 1 -0.000065186 -0.000030453 0.000048022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186234 RMS 0.000063617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142793 RMS 0.000037878 Search for a local minimum. Step number 9 out of a maximum of 99 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 6 7 8 9 DE= -9.15D-05 DEPred=-9.08D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6907D+00 3.0730D-01 Trust test= 1.01D+00 RLast= 1.02D-01 DXMaxT set to 1.60D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00565 0.00620 0.00653 0.01192 0.02324 Eigenvalues --- 0.03192 0.03741 0.04350 0.04532 0.05120 Eigenvalues --- 0.05431 0.05905 0.06197 0.07519 0.07957 Eigenvalues --- 0.08017 0.09227 0.09283 0.09320 0.11689 Eigenvalues --- 0.12098 0.15706 0.16000 0.18516 0.18712 Eigenvalues --- 0.21983 0.28040 0.29162 0.29661 0.30765 Eigenvalues --- 0.30839 0.31291 0.31383 0.31385 0.31415 Eigenvalues --- 0.31466 0.31471 0.31494 0.32702 0.37227 Eigenvalues --- 0.37230 0.62029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.38712298D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94734 0.01759 0.01574 0.01933 Iteration 1 RMS(Cart)= 0.00069313 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.00007 -0.00004 -0.00017 -0.00021 2.86306 R2 2.91213 -0.00005 -0.00001 -0.00007 -0.00008 2.91205 R3 2.05538 0.00000 0.00003 -0.00005 -0.00002 2.05536 R4 2.05167 -0.00002 -0.00003 -0.00009 -0.00012 2.05155 R5 2.49045 -0.00014 -0.00004 -0.00022 -0.00027 2.49019 R6 2.03182 -0.00004 -0.00001 -0.00009 -0.00009 2.03173 R7 2.86328 -0.00007 -0.00004 -0.00019 -0.00023 2.86305 R8 2.03182 -0.00004 -0.00001 -0.00009 -0.00010 2.03172 R9 2.91214 -0.00005 -0.00001 -0.00011 -0.00011 2.91202 R10 2.05537 0.00000 0.00003 -0.00004 -0.00001 2.05536 R11 2.05167 -0.00003 -0.00003 -0.00011 -0.00013 2.05154 R12 2.90963 -0.00005 0.00007 -0.00009 -0.00001 2.90962 R13 2.04913 -0.00004 -0.00001 -0.00013 -0.00014 2.04899 R14 2.05131 -0.00005 0.00000 -0.00018 -0.00018 2.05112 R15 2.05131 -0.00005 0.00000 -0.00018 -0.00019 2.05112 R16 2.04913 -0.00004 -0.00001 -0.00013 -0.00014 2.04899 A1 1.94563 -0.00007 -0.00012 0.00004 -0.00008 1.94555 A2 1.90840 -0.00001 -0.00013 -0.00036 -0.00049 1.90791 A3 1.90994 0.00003 0.00020 0.00009 0.00029 1.91023 A4 1.91297 0.00004 -0.00011 0.00014 0.00003 1.91300 A5 1.91941 0.00003 0.00015 0.00015 0.00029 1.91971 A6 1.86573 -0.00001 0.00002 -0.00006 -0.00004 1.86569 A7 2.15940 0.00005 -0.00001 0.00015 0.00015 2.15955 A8 2.03392 -0.00009 0.00003 -0.00056 -0.00052 2.03341 A9 2.08986 0.00004 -0.00005 0.00041 0.00037 2.09023 A10 2.15940 0.00005 -0.00001 0.00013 0.00013 2.15953 A11 2.08986 0.00004 -0.00005 0.00042 0.00038 2.09023 A12 2.03393 -0.00009 0.00003 -0.00055 -0.00051 2.03342 A13 1.94566 -0.00008 -0.00013 -0.00010 -0.00022 1.94544 A14 1.90835 0.00001 -0.00013 -0.00015 -0.00028 1.90807 A15 1.90998 0.00001 0.00020 -0.00004 0.00016 1.91014 A16 1.91298 0.00003 -0.00011 0.00009 -0.00002 1.91296 A17 1.91939 0.00004 0.00015 0.00025 0.00040 1.91979 A18 1.86573 -0.00002 0.00002 -0.00004 -0.00003 1.86570 A19 1.91832 0.00001 -0.00016 0.00022 0.00006 1.91839 A20 1.92031 -0.00004 0.00003 -0.00072 -0.00069 1.91962 A21 1.90735 0.00006 0.00006 0.00087 0.00093 1.90828 A22 1.93010 0.00001 0.00010 -0.00029 -0.00019 1.92991 A23 1.90518 -0.00004 -0.00006 -0.00011 -0.00017 1.90501 A24 1.88205 0.00001 0.00004 0.00003 0.00007 1.88212 A25 1.91828 0.00002 -0.00016 0.00038 0.00022 1.91850 A26 1.90737 0.00006 0.00006 0.00078 0.00084 1.90821 A27 1.92030 -0.00004 0.00003 -0.00069 -0.00066 1.91964 A28 1.90521 -0.00005 -0.00006 -0.00024 -0.00030 1.90491 A29 1.93008 0.00001 0.00010 -0.00023 -0.00013 1.92995 A30 1.88206 0.00001 0.00004 0.00001 0.00004 1.88210 D1 -0.26180 0.00000 -0.00070 0.00057 -0.00013 -0.26192 D2 2.88156 -0.00001 -0.00043 -0.00162 -0.00205 2.87951 D3 1.85615 0.00001 -0.00101 0.00053 -0.00048 1.85568 D4 -1.28368 -0.00001 -0.00073 -0.00167 -0.00240 -1.28607 D5 -2.38889 0.00000 -0.00095 0.00031 -0.00064 -2.38954 D6 0.75446 -0.00001 -0.00067 -0.00189 -0.00256 0.75190 D7 0.80648 -0.00001 0.00047 -0.00102 -0.00055 0.80593 D8 -1.28394 0.00000 0.00061 -0.00144 -0.00084 -1.28478 D9 2.93591 -0.00001 0.00051 -0.00151 -0.00100 2.93490 D10 -1.30880 0.00002 0.00079 -0.00069 0.00010 -1.30870 D11 2.88396 0.00003 0.00092 -0.00111 -0.00019 2.88377 D12 0.82062 0.00001 0.00082 -0.00118 -0.00035 0.82027 D13 2.92809 -0.00001 0.00075 -0.00079 -0.00004 2.92805 D14 0.83767 0.00001 0.00088 -0.00121 -0.00033 0.83734 D15 -1.22567 -0.00001 0.00079 -0.00128 -0.00049 -1.22616 D16 -0.01853 0.00002 0.00085 0.00022 0.00107 -0.01746 D17 3.12254 -0.00001 0.00048 -0.00209 -0.00161 3.12093 D18 3.12125 0.00003 0.00057 0.00248 0.00304 3.12429 D19 -0.02087 0.00001 0.00020 0.00017 0.00037 -0.02050 D20 -0.26156 -0.00001 -0.00073 -0.00043 -0.00116 -0.26272 D21 1.85638 -0.00001 -0.00103 -0.00049 -0.00152 1.85486 D22 -2.38868 -0.00002 -0.00098 -0.00065 -0.00163 -2.39030 D23 2.88054 0.00001 -0.00037 0.00180 0.00143 2.88197 D24 -1.28470 0.00001 -0.00068 0.00175 0.00107 -1.28363 D25 0.75343 0.00000 -0.00062 0.00159 0.00097 0.75440 D26 0.80627 0.00000 0.00050 -0.00010 0.00039 0.80666 D27 2.93575 -0.00001 0.00053 -0.00078 -0.00026 2.93549 D28 -1.28412 0.00001 0.00063 -0.00065 -0.00002 -1.28414 D29 -1.30897 0.00002 0.00081 0.00009 0.00091 -1.30806 D30 0.82050 0.00001 0.00084 -0.00059 0.00026 0.82076 D31 2.88382 0.00003 0.00095 -0.00045 0.00050 2.88432 D32 2.92793 -0.00001 0.00077 -0.00005 0.00072 2.92865 D33 -1.22578 -0.00001 0.00080 -0.00073 0.00007 -1.22571 D34 0.83754 0.00000 0.00090 -0.00060 0.00031 0.83785 D35 -1.10103 -0.00004 -0.00044 0.00073 0.00029 -1.10074 D36 0.99071 0.00001 -0.00050 0.00177 0.00127 0.99198 D37 3.05856 0.00000 -0.00043 0.00149 0.00106 3.05962 D38 3.05852 0.00000 -0.00043 0.00167 0.00124 3.05975 D39 -1.13293 0.00005 -0.00049 0.00271 0.00222 -1.13071 D40 0.93492 0.00004 -0.00043 0.00243 0.00200 0.93692 D41 0.99068 0.00001 -0.00050 0.00187 0.00137 0.99205 D42 3.08242 0.00007 -0.00056 0.00291 0.00235 3.08477 D43 -1.13291 0.00005 -0.00049 0.00263 0.00214 -1.13077 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002565 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-6.832322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110069 -1.031642 0.019865 2 6 0 -0.638047 -0.789929 -0.244999 3 6 0 0.042665 0.214556 0.268918 4 6 0 -0.565163 1.267859 1.172527 5 6 0 -2.104768 1.241464 1.113132 6 6 0 -2.609103 -0.209098 1.223622 7 1 0 -2.683177 -0.766928 -0.865827 8 1 0 -2.276224 -2.089478 0.198691 9 1 0 -0.236443 1.097851 2.195281 10 1 0 -0.199206 2.247861 0.882245 11 1 0 -2.516886 1.849952 1.910354 12 1 0 -2.435268 1.662372 0.168825 13 1 0 -2.230469 -0.648686 2.140958 14 1 0 -3.692276 -0.233803 1.265908 15 1 0 1.091178 0.314531 0.053153 16 1 0 -0.145239 -1.492856 -0.892274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515067 0.000000 3 C 2.499860 1.317752 0.000000 4 C 3.000512 2.499837 1.515061 0.000000 5 C 2.522355 2.849974 2.525610 1.540977 0.000000 6 C 1.540989 2.525723 2.850055 2.522242 1.539705 7 H 1.087647 2.137408 3.111458 3.575084 2.878276 8 H 1.085634 2.137595 3.269671 3.892017 3.458435 9 H 3.574584 3.111264 2.137519 1.087651 2.163864 10 H 3.892330 3.269775 2.137522 1.085629 2.167328 11 H 3.470307 3.891600 3.452554 2.166205 1.084279 12 H 2.717656 3.068393 2.871644 2.158785 1.085408 13 H 2.158747 2.872029 3.068690 2.717397 2.155201 14 H 2.166229 3.452598 3.891632 3.470237 2.172541 15 H 3.472934 2.073390 1.075142 2.214790 3.492396 16 H 2.214786 1.075143 2.073386 3.472937 3.916366 6 7 8 9 10 6 C 0.000000 7 H 2.163899 0.000000 8 H 2.167284 1.745837 0.000000 9 H 2.877803 4.339849 4.278567 0.000000 10 H 3.458437 4.279582 4.857340 1.745844 0.000000 11 H 2.172508 3.818755 4.301954 2.418110 2.566511 12 H 2.155276 2.652067 3.755338 3.043031 2.419037 13 H 1.085406 3.042972 2.418755 2.651317 3.755046 14 H 1.084280 2.418015 2.566648 3.818353 4.302022 15 H 3.916154 4.032348 4.140028 2.639106 2.467842 16 H 3.492232 2.639849 2.467238 4.031511 4.140627 11 12 13 14 15 11 H 0.000000 12 H 1.753502 0.000000 13 H 2.525550 3.045035 0.000000 14 H 2.477678 2.525696 1.753488 0.000000 15 H 4.338759 3.777019 4.039809 4.965166 0.000000 16 H 4.965259 4.040499 3.776415 4.338714 2.385206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495673 0.044463 -0.117530 2 6 0 0.656700 1.304567 -0.056792 3 6 0 -0.656202 1.304846 0.056164 4 6 0 -1.495601 0.045073 0.117744 5 6 0 -0.693167 -1.189927 -0.335559 6 6 0 0.692612 -1.190248 0.335491 7 1 0 1.849379 -0.103528 -1.135355 8 1 0 2.374973 0.165163 0.507661 9 1 0 -1.848749 -0.102708 1.135798 10 1 0 -2.375221 0.166036 -0.506937 11 1 0 -1.236092 -2.095558 -0.089133 12 1 0 -0.566915 -1.160782 -1.413205 13 1 0 0.566264 -1.161141 1.413125 14 1 0 1.235170 -2.096099 0.089064 15 1 0 -1.186804 2.238225 0.112693 16 1 0 1.187907 2.237750 -0.110819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7281605 4.5663695 2.5657363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1544596716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000022 0.000159 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724584. 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) = -231.729151738 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0015 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 -0.000006479 0.000069026 -0.000025393 2 6 0.000061641 -0.000080696 0.000112382 3 6 0.000036787 -0.000080962 0.000082597 4 6 -0.000046238 0.000011233 -0.000079340 5 6 0.000021663 -0.000011250 -0.000001555 6 6 0.000024213 -0.000002471 -0.000017055 7 1 -0.000029112 0.000002076 -0.000000122 8 1 0.000014037 -0.000008408 0.000002953 9 1 0.000005710 -0.000010769 0.000002871 10 1 -0.000008280 0.000021780 -0.000001567 11 1 -0.000019989 0.000002838 0.000027187 12 1 -0.000000252 0.000013343 -0.000003217 13 1 -0.000006139 -0.000013108 0.000010971 14 1 -0.000027418 0.000016105 -0.000003484 15 1 -0.000008850 0.000031608 -0.000051486 16 1 -0.000011295 0.000039653 -0.000055743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112382 RMS 0.000037142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046792 RMS 0.000015808 Search for a local minimum. Step number 10 out of a maximum of 99 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 6 7 8 9 10 DE= -3.63D-07 DEPred=-6.83D-07 R= 5.31D-01 Trust test= 5.31D-01 RLast= 8.67D-03 DXMaxT set to 1.60D+00 ITU= 0 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00593 0.00633 0.00732 0.01291 0.02324 Eigenvalues --- 0.03271 0.03761 0.04392 0.04543 0.05119 Eigenvalues --- 0.05438 0.05911 0.06195 0.07558 0.07953 Eigenvalues --- 0.07960 0.09228 0.09249 0.09544 0.11722 Eigenvalues --- 0.12140 0.15539 0.16000 0.18515 0.19838 Eigenvalues --- 0.21999 0.27967 0.29165 0.29687 0.30742 Eigenvalues --- 0.30860 0.31282 0.31383 0.31390 0.31425 Eigenvalues --- 0.31466 0.31474 0.31672 0.32798 0.37229 Eigenvalues --- 0.37256 0.61162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.09668698D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67054 0.39573 -0.03796 -0.02574 -0.00257 Iteration 1 RMS(Cart)= 0.00065185 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86306 0.00003 0.00016 -0.00024 -0.00007 2.86299 R2 2.91205 -0.00001 -0.00003 -0.00006 -0.00009 2.91195 R3 2.05536 0.00002 0.00006 -0.00004 0.00002 2.05538 R4 2.05155 0.00001 0.00001 -0.00005 -0.00004 2.05151 R5 2.49019 -0.00002 -0.00001 -0.00014 -0.00015 2.49004 R6 2.03173 0.00000 0.00003 -0.00007 -0.00004 2.03168 R7 2.86305 0.00001 0.00017 -0.00023 -0.00006 2.86299 R8 2.03172 0.00000 0.00003 -0.00007 -0.00004 2.03168 R9 2.91202 -0.00001 -0.00002 -0.00003 -0.00005 2.91197 R10 2.05536 0.00001 0.00006 -0.00005 0.00001 2.05537 R11 2.05154 0.00002 0.00002 -0.00004 -0.00002 2.05152 R12 2.90962 -0.00002 0.00007 -0.00010 -0.00004 2.90958 R13 2.04899 0.00003 0.00008 -0.00008 0.00000 2.04899 R14 2.05112 0.00001 0.00004 -0.00011 -0.00007 2.05105 R15 2.05112 0.00001 0.00004 -0.00011 -0.00006 2.05106 R16 2.04899 0.00003 0.00008 -0.00009 -0.00001 2.04899 A1 1.94555 0.00002 0.00021 -0.00023 -0.00002 1.94553 A2 1.90791 0.00002 0.00006 -0.00010 -0.00003 1.90788 A3 1.91023 -0.00002 -0.00003 0.00000 -0.00002 1.91020 A4 1.91300 -0.00002 -0.00024 0.00016 -0.00008 1.91292 A5 1.91971 0.00000 0.00000 0.00017 0.00017 1.91987 A6 1.86569 0.00000 -0.00001 0.00000 -0.00001 1.86568 A7 2.15955 -0.00001 -0.00015 0.00015 -0.00001 2.15955 A8 2.03341 0.00001 0.00020 -0.00039 -0.00020 2.03320 A9 2.09023 0.00000 -0.00002 0.00024 0.00020 2.09043 A10 2.15953 -0.00002 -0.00013 0.00018 0.00004 2.15957 A11 2.09023 0.00001 -0.00003 0.00023 0.00019 2.09043 A12 2.03342 0.00001 0.00020 -0.00041 -0.00023 2.03319 A13 1.94544 0.00003 0.00026 -0.00007 0.00019 1.94562 A14 1.90807 -0.00002 -0.00001 -0.00031 -0.00032 1.90775 A15 1.91014 0.00001 0.00002 0.00013 0.00014 1.91028 A16 1.91296 0.00000 -0.00022 0.00021 -0.00001 1.91295 A17 1.91979 -0.00002 -0.00004 0.00006 0.00002 1.91980 A18 1.86570 0.00001 -0.00001 -0.00002 -0.00003 1.86567 A19 1.91839 0.00000 -0.00008 0.00033 0.00025 1.91864 A20 1.91962 0.00001 0.00015 -0.00043 -0.00028 1.91934 A21 1.90828 -0.00001 -0.00024 0.00059 0.00034 1.90862 A22 1.92991 -0.00001 0.00003 -0.00019 -0.00016 1.92975 A23 1.90501 0.00001 0.00014 -0.00028 -0.00014 1.90487 A24 1.88212 0.00000 0.00000 -0.00001 -0.00001 1.88211 A25 1.91850 -0.00001 -0.00013 0.00018 0.00005 1.91855 A26 1.90821 0.00000 -0.00021 0.00068 0.00047 1.90868 A27 1.91964 0.00002 0.00014 -0.00046 -0.00032 1.91932 A28 1.90491 0.00001 0.00019 -0.00015 0.00004 1.90495 A29 1.92995 -0.00001 0.00001 -0.00026 -0.00025 1.92970 A30 1.88210 0.00000 0.00001 0.00002 0.00003 1.88213 D1 -0.26192 -0.00002 -0.00038 -0.00067 -0.00105 -0.26297 D2 2.87951 0.00003 0.00049 0.00183 0.00232 2.88183 D3 1.85568 -0.00003 -0.00051 -0.00068 -0.00118 1.85449 D4 -1.28607 0.00002 0.00036 0.00182 0.00218 -1.28389 D5 -2.38954 -0.00002 -0.00049 -0.00074 -0.00123 -2.39076 D6 0.75190 0.00002 0.00038 0.00176 0.00214 0.75404 D7 0.80593 0.00002 0.00027 0.00013 0.00040 0.80633 D8 -1.28478 0.00001 0.00025 -0.00022 0.00004 -1.28475 D9 2.93490 0.00000 0.00028 -0.00037 -0.00009 2.93481 D10 -1.30870 0.00000 0.00022 0.00029 0.00051 -1.30820 D11 2.88377 -0.00001 0.00020 -0.00006 0.00014 2.88391 D12 0.82027 -0.00001 0.00023 -0.00021 0.00002 0.82029 D13 2.92805 0.00000 0.00037 0.00010 0.00047 2.92852 D14 0.83734 0.00000 0.00035 -0.00025 0.00011 0.83745 D15 -1.22616 -0.00001 0.00038 -0.00041 -0.00002 -1.22618 D16 -0.01746 0.00000 0.00021 0.00045 0.00066 -0.01680 D17 3.12093 0.00004 0.00097 0.00245 0.00342 3.12436 D18 3.12429 -0.00005 -0.00068 -0.00213 -0.00281 3.12148 D19 -0.02050 0.00000 0.00007 -0.00012 -0.00005 -0.02055 D20 -0.26272 0.00002 -0.00001 0.00040 0.00038 -0.26234 D21 1.85486 0.00002 -0.00013 0.00041 0.00028 1.85513 D22 -2.39030 0.00002 -0.00014 0.00028 0.00014 -2.39016 D23 2.88197 -0.00003 -0.00075 -0.00155 -0.00230 2.87968 D24 -1.28363 -0.00002 -0.00087 -0.00154 -0.00240 -1.28604 D25 0.75440 -0.00002 -0.00088 -0.00166 -0.00254 0.75185 D26 0.80666 -0.00001 -0.00006 -0.00085 -0.00091 0.80575 D27 2.93549 -0.00002 0.00002 -0.00115 -0.00113 2.93436 D28 -1.28414 -0.00001 -0.00004 -0.00107 -0.00110 -1.28524 D29 -1.30806 0.00000 -0.00006 -0.00056 -0.00063 -1.30869 D30 0.82076 0.00000 0.00002 -0.00086 -0.00085 0.81992 D31 2.88432 0.00000 -0.00004 -0.00078 -0.00082 2.88350 D32 2.92865 0.00000 0.00010 -0.00070 -0.00059 2.92806 D33 -1.22571 0.00000 0.00018 -0.00100 -0.00081 -1.22652 D34 0.83785 0.00000 0.00013 -0.00091 -0.00078 0.83707 D35 -1.10074 0.00002 0.00009 0.00047 0.00055 -1.10018 D36 0.99198 0.00001 -0.00014 0.00132 0.00118 0.99316 D37 3.05962 0.00001 0.00000 0.00109 0.00109 3.06071 D38 3.05975 0.00000 -0.00007 0.00091 0.00085 3.06060 D39 -1.13071 0.00000 -0.00029 0.00176 0.00147 -1.12924 D40 0.93692 0.00000 -0.00016 0.00154 0.00138 0.93831 D41 0.99205 0.00001 -0.00017 0.00121 0.00104 0.99309 D42 3.08477 0.00000 -0.00040 0.00206 0.00166 3.08644 D43 -1.13077 0.00000 -0.00026 0.00184 0.00158 -1.12920 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-4.231803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109871 -1.031806 0.020091 2 6 0 -0.637627 -0.790724 -0.243885 3 6 0 0.042911 0.214006 0.269579 4 6 0 -0.565079 1.267848 1.172401 5 6 0 -2.104663 1.241320 1.113277 6 6 0 -2.609201 -0.209162 1.223595 7 1 0 -2.682333 -0.766621 -0.865893 8 1 0 -2.276596 -2.089595 0.198540 9 1 0 -0.236186 1.098334 2.195187 10 1 0 -0.199224 2.247734 0.881643 11 1 0 -2.516413 1.849528 1.910901 12 1 0 -2.435720 1.662455 0.169309 13 1 0 -2.231505 -0.648606 2.141347 14 1 0 -3.692416 -0.233505 1.264924 15 1 0 1.090900 0.315465 0.052073 16 1 0 -0.145471 -1.492646 -0.892710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515027 0.000000 3 C 2.499752 1.317672 0.000000 4 C 3.000435 2.499770 1.515032 0.000000 5 C 2.522337 2.850138 2.525722 1.540948 0.000000 6 C 1.540940 2.525632 2.850073 2.522423 1.539684 7 H 1.087659 2.137357 3.110929 3.574419 2.877958 8 H 1.085615 2.137528 3.269822 3.892316 3.458511 9 H 3.574806 3.111072 2.137264 1.087656 2.163835 10 H 3.892072 3.269746 2.137592 1.085618 2.167308 11 H 3.470234 3.891513 3.452391 2.165973 1.084278 12 H 2.717993 3.069521 2.872571 2.158983 1.085371 13 H 2.159020 2.872278 3.069296 2.718203 2.155188 14 H 2.165951 3.452352 3.891483 3.470282 2.172341 15 H 3.472909 2.073415 1.075121 2.214596 3.492132 16 H 2.214598 1.075120 2.073419 3.472906 3.916246 6 7 8 9 10 6 C 0.000000 7 H 2.163809 0.000000 8 H 2.167347 1.745824 0.000000 9 H 2.878322 4.339574 4.279342 0.000000 10 H 3.458505 4.278556 4.857420 1.745819 0.000000 11 H 2.172373 3.818684 4.301905 2.417550 2.566575 12 H 2.155125 2.651956 3.755537 3.043085 2.419067 13 H 1.085373 3.043135 2.419295 2.652545 3.755769 14 H 1.084276 2.417615 2.566475 3.818994 4.301842 15 H 3.916432 4.031234 4.140748 2.639503 2.467037 16 H 3.492283 2.638844 2.467563 4.031937 4.140248 11 12 13 14 15 11 H 0.000000 12 H 1.753468 0.000000 13 H 2.524867 3.044937 0.000000 14 H 2.477760 2.524742 1.753479 0.000000 15 H 4.338352 3.776926 4.041395 4.965127 0.000000 16 H 4.965050 4.040765 3.777491 4.338391 2.385475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495575 0.045083 -0.117670 2 6 0 0.656234 1.304851 -0.056010 3 6 0 -0.656623 1.304631 0.056537 4 6 0 -1.495629 0.044603 0.117511 5 6 0 -0.692752 -1.190247 -0.335316 6 6 0 0.693185 -1.190001 0.335358 7 1 0 1.848628 -0.102470 -1.135798 8 1 0 2.375257 0.165947 0.506918 9 1 0 -1.849114 -0.103128 1.135460 10 1 0 -2.375063 0.165265 -0.507472 11 1 0 -1.235386 -2.095829 -0.088073 12 1 0 -0.566636 -1.161973 -1.412964 13 1 0 0.567150 -1.161727 1.413017 14 1 0 1.236104 -2.095403 0.088088 15 1 0 -1.187961 2.237712 0.110607 16 1 0 1.187082 2.238083 -0.112243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7281403 4.5665622 2.5656519 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1565252502 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 74 RedAO= T EigKep= 6.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000024 -0.000190 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724584. 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) = -231.729151733 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0015 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 0.000053460 0.000007451 0.000075713 2 6 -0.000054651 -0.000007961 -0.000142881 3 6 0.000044098 0.000116780 -0.000065138 4 6 -0.000019381 -0.000070769 0.000020239 5 6 0.000001297 -0.000007932 0.000048188 6 6 -0.000041227 0.000019210 -0.000032228 7 1 -0.000004728 0.000003502 -0.000001137 8 1 -0.000013221 -0.000019134 0.000022475 9 1 -0.000017181 0.000020779 0.000022510 10 1 0.000001903 0.000010524 -0.000019987 11 1 -0.000043521 0.000012964 0.000016459 12 1 0.000029976 0.000032099 -0.000031818 13 1 0.000019503 -0.000049431 0.000000254 14 1 -0.000037838 0.000017592 0.000031530 15 1 0.000032176 -0.000059251 0.000025982 16 1 0.000049333 -0.000026423 0.000029839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142881 RMS 0.000042360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056165 RMS 0.000023099 Search for a local minimum. Step number 11 out of a maximum of 99 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 6 7 8 9 10 11 DE= 4.98D-09 DEPred=-4.23D-07 R=-1.18D-02 Trust test=-1.18D-02 RLast= 8.89D-03 DXMaxT set to 8.00D-01 ITU= -1 0 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00534 0.00636 0.00830 0.01729 0.02299 Eigenvalues --- 0.03544 0.03794 0.04527 0.04561 0.05118 Eigenvalues --- 0.05445 0.05926 0.06195 0.07693 0.07955 Eigenvalues --- 0.07960 0.09229 0.09362 0.09793 0.11768 Eigenvalues --- 0.12237 0.15803 0.16000 0.18519 0.21586 Eigenvalues --- 0.22002 0.27826 0.29175 0.29655 0.30842 Eigenvalues --- 0.31024 0.31295 0.31383 0.31395 0.31426 Eigenvalues --- 0.31466 0.31484 0.32079 0.33322 0.37230 Eigenvalues --- 0.37483 0.60755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.30915107D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42252 0.40311 0.18983 -0.00672 -0.00874 Iteration 1 RMS(Cart)= 0.00030758 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86299 0.00004 0.00010 0.00000 0.00010 2.86309 R2 2.91195 0.00001 0.00006 -0.00002 0.00003 2.91199 R3 2.05538 0.00000 0.00000 0.00001 0.00001 2.05539 R4 2.05151 0.00002 0.00003 0.00004 0.00007 2.05159 R5 2.49004 0.00006 0.00011 -0.00001 0.00010 2.49014 R6 2.03168 0.00002 0.00004 0.00000 0.00004 2.03172 R7 2.86299 0.00005 0.00010 0.00000 0.00010 2.86309 R8 2.03168 0.00002 0.00004 0.00000 0.00004 2.03172 R9 2.91197 0.00001 0.00004 -0.00002 0.00002 2.91199 R10 2.05537 0.00001 0.00001 0.00001 0.00002 2.05539 R11 2.05152 0.00002 0.00003 0.00004 0.00006 2.05159 R12 2.90958 0.00001 0.00004 -0.00005 -0.00001 2.90957 R13 2.04899 0.00004 0.00003 0.00005 0.00009 2.04908 R14 2.05105 0.00003 0.00007 0.00003 0.00009 2.05114 R15 2.05106 0.00003 0.00006 0.00003 0.00009 2.05114 R16 2.04899 0.00004 0.00004 0.00005 0.00009 2.04908 A1 1.94553 0.00005 0.00007 0.00010 0.00018 1.94570 A2 1.90788 -0.00002 0.00009 0.00000 0.00009 1.90796 A3 1.91020 0.00000 -0.00003 -0.00003 -0.00006 1.91014 A4 1.91292 -0.00001 -0.00001 0.00001 0.00000 1.91292 A5 1.91987 -0.00003 -0.00013 -0.00008 -0.00021 1.91966 A6 1.86568 0.00001 0.00001 0.00000 0.00001 1.86569 A7 2.15955 -0.00004 -0.00005 -0.00001 -0.00006 2.15949 A8 2.03320 0.00005 0.00022 0.00000 0.00021 2.03341 A9 2.09043 -0.00001 -0.00016 0.00001 -0.00015 2.09028 A10 2.15957 -0.00003 -0.00007 -0.00001 -0.00008 2.15949 A11 2.09043 -0.00002 -0.00015 0.00001 -0.00014 2.09028 A12 2.03319 0.00005 0.00023 0.00000 0.00022 2.03342 A13 1.94562 0.00004 -0.00002 0.00010 0.00008 1.94570 A14 1.90775 0.00001 0.00022 0.00000 0.00022 1.90796 A15 1.91028 -0.00002 -0.00010 -0.00004 -0.00014 1.91014 A16 1.91295 -0.00003 -0.00004 0.00001 -0.00003 1.91292 A17 1.91980 -0.00001 -0.00006 -0.00008 -0.00014 1.91966 A18 1.86567 0.00001 0.00001 0.00000 0.00001 1.86569 A19 1.91864 -0.00001 -0.00016 0.00011 -0.00005 1.91858 A20 1.91934 0.00003 0.00027 0.00000 0.00027 1.91961 A21 1.90862 -0.00003 -0.00035 0.00001 -0.00034 1.90829 A22 1.92975 -0.00001 0.00011 -0.00014 -0.00002 1.92972 A23 1.90487 0.00003 0.00013 0.00003 0.00016 1.90503 A24 1.88211 0.00000 0.00000 -0.00002 -0.00002 1.88209 A25 1.91855 0.00000 -0.00007 0.00011 0.00004 1.91859 A26 1.90868 -0.00003 -0.00040 0.00001 -0.00039 1.90829 A27 1.91932 0.00003 0.00028 0.00001 0.00029 1.91961 A28 1.90495 0.00002 0.00005 0.00002 0.00008 1.90503 A29 1.92970 -0.00001 0.00015 -0.00013 0.00002 1.92972 A30 1.88213 0.00000 -0.00002 -0.00002 -0.00004 1.88209 D1 -0.26297 0.00002 0.00044 0.00019 0.00063 -0.26234 D2 2.88183 -0.00002 -0.00093 0.00000 -0.00094 2.88090 D3 1.85449 0.00002 0.00053 0.00027 0.00080 1.85530 D4 -1.28389 -0.00002 -0.00084 0.00008 -0.00076 -1.28465 D5 -2.39076 0.00002 0.00057 0.00025 0.00082 -2.38994 D6 0.75404 -0.00002 -0.00080 0.00006 -0.00074 0.75330 D7 0.80633 -0.00001 -0.00011 -0.00029 -0.00040 0.80593 D8 -1.28475 -0.00002 0.00012 -0.00039 -0.00027 -1.28502 D9 2.93481 -0.00001 0.00022 -0.00038 -0.00016 2.93465 D10 -1.30820 -0.00001 -0.00026 -0.00036 -0.00062 -1.30882 D11 2.88391 -0.00001 -0.00003 -0.00046 -0.00050 2.88342 D12 0.82029 -0.00001 0.00007 -0.00045 -0.00038 0.81990 D13 2.92852 0.00000 -0.00018 -0.00032 -0.00051 2.92802 D14 0.83745 0.00000 0.00005 -0.00043 -0.00038 0.83707 D15 -1.22618 0.00001 0.00015 -0.00041 -0.00027 -1.22645 D16 -0.01680 0.00000 -0.00030 -0.00014 -0.00043 -0.01723 D17 3.12436 -0.00004 -0.00166 -0.00005 -0.00171 3.12265 D18 3.12148 0.00004 0.00112 0.00006 0.00118 3.12266 D19 -0.02055 0.00000 -0.00024 0.00015 -0.00009 -0.02064 D20 -0.26234 -0.00002 -0.00020 0.00018 -0.00002 -0.26236 D21 1.85513 -0.00002 -0.00012 0.00026 0.00014 1.85527 D22 -2.39016 -0.00002 -0.00004 0.00024 0.00020 -2.38996 D23 2.87968 0.00002 0.00112 0.00010 0.00122 2.88089 D24 -1.28604 0.00002 0.00120 0.00018 0.00138 -1.28466 D25 0.75185 0.00002 0.00128 0.00016 0.00144 0.75329 D26 0.80575 0.00001 0.00048 -0.00028 0.00020 0.80595 D27 2.93436 0.00001 0.00069 -0.00038 0.00031 2.93467 D28 -1.28524 0.00000 0.00063 -0.00039 0.00024 -1.28500 D29 -1.30869 -0.00001 0.00025 -0.00036 -0.00011 -1.30880 D30 0.81992 -0.00002 0.00046 -0.00045 0.00001 0.81992 D31 2.88350 -0.00002 0.00040 -0.00047 -0.00006 2.88344 D32 2.92806 0.00001 0.00029 -0.00032 -0.00002 2.92804 D33 -1.22652 0.00000 0.00050 -0.00041 0.00009 -1.22643 D34 0.83707 -0.00001 0.00045 -0.00043 0.00002 0.83709 D35 -1.10018 0.00003 -0.00029 0.00038 0.00009 -1.10009 D36 0.99316 0.00000 -0.00080 0.00048 -0.00032 0.99284 D37 3.06071 0.00000 -0.00070 0.00039 -0.00031 3.06040 D38 3.06060 0.00001 -0.00059 0.00039 -0.00020 3.06040 D39 -1.12924 -0.00002 -0.00110 0.00049 -0.00061 -1.12986 D40 0.93831 -0.00002 -0.00100 0.00040 -0.00060 0.93771 D41 0.99309 0.00000 -0.00074 0.00048 -0.00026 0.99284 D42 3.08644 -0.00003 -0.00124 0.00057 -0.00067 3.08577 D43 -1.12920 -0.00002 -0.00115 0.00049 -0.00066 -1.12986 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.547034D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5409 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3177 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.0751 -DE/DX = 0.0 ! ! R7 R(3,4) 1.515 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0751 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5409 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0877 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5397 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0843 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0854 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0843 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.4706 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 109.3133 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.4467 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.6023 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0005 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.8956 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.733 -DE/DX = 0.0 ! ! A8 A(1,2,16) 116.4938 -DE/DX = 0.0001 ! ! A9 A(3,2,16) 119.7729 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.7342 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.7725 -DE/DX = 0.0 ! ! A12 A(4,3,15) 116.4933 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.4759 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.3058 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.4512 -DE/DX = 0.0 ! ! A16 A(5,4,9) 109.604 -DE/DX = 0.0 ! ! A17 A(5,4,10) 109.9967 -DE/DX = 0.0 ! ! A18 A(9,4,10) 106.8952 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9298 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.97 -DE/DX = 0.0 ! ! A21 A(4,5,12) 109.356 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.5663 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.1411 -DE/DX = 0.0 ! ! A24 A(11,5,12) 107.8371 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.9247 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.3593 -DE/DX = 0.0 ! ! A27 A(1,6,14) 109.9689 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.1458 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.5638 -DE/DX = 0.0 ! ! A30 A(13,6,14) 107.838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.0672 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 165.1168 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 106.2546 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -73.5614 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -136.9807 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 43.2033 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 46.1994 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -73.6105 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 168.1523 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -74.9541 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 165.236 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 46.9989 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 167.7921 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 47.9822 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) -70.255 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.9625 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 179.0124 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) 178.8477 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -1.1774 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -15.031 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 106.2913 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -136.9463 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 164.9933 -DE/DX = 0.0 ! ! D24 D(15,3,4,9) -73.6844 -DE/DX = 0.0 ! ! D25 D(15,3,4,10) 43.0781 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 46.1662 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 168.1264 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -73.6389 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -74.9824 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 46.9777 -DE/DX = 0.0 ! ! D31 D(9,4,5,12) 165.2124 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 167.7655 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -70.2743 -DE/DX = 0.0 ! ! D34 D(10,4,5,12) 47.9604 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -63.0358 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 56.9039 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 175.3659 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 175.3594 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) -64.7009 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) 53.7611 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 56.9 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) 176.8397 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -64.6983 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109871 -1.031806 0.020091 2 6 0 -0.637627 -0.790724 -0.243885 3 6 0 0.042911 0.214006 0.269579 4 6 0 -0.565079 1.267848 1.172401 5 6 0 -2.104663 1.241320 1.113277 6 6 0 -2.609201 -0.209162 1.223595 7 1 0 -2.682333 -0.766621 -0.865893 8 1 0 -2.276596 -2.089595 0.198540 9 1 0 -0.236186 1.098334 2.195187 10 1 0 -0.199224 2.247734 0.881643 11 1 0 -2.516413 1.849528 1.910901 12 1 0 -2.435720 1.662455 0.169309 13 1 0 -2.231505 -0.648606 2.141347 14 1 0 -3.692416 -0.233505 1.264924 15 1 0 1.090900 0.315465 0.052073 16 1 0 -0.145471 -1.492646 -0.892710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515027 0.000000 3 C 2.499752 1.317672 0.000000 4 C 3.000435 2.499770 1.515032 0.000000 5 C 2.522337 2.850138 2.525722 1.540948 0.000000 6 C 1.540940 2.525632 2.850073 2.522423 1.539684 7 H 1.087659 2.137357 3.110929 3.574419 2.877958 8 H 1.085615 2.137528 3.269822 3.892316 3.458511 9 H 3.574806 3.111072 2.137264 1.087656 2.163835 10 H 3.892072 3.269746 2.137592 1.085618 2.167308 11 H 3.470234 3.891513 3.452391 2.165973 1.084278 12 H 2.717993 3.069521 2.872571 2.158983 1.085371 13 H 2.159020 2.872278 3.069296 2.718203 2.155188 14 H 2.165951 3.452352 3.891483 3.470282 2.172341 15 H 3.472909 2.073415 1.075121 2.214596 3.492132 16 H 2.214598 1.075120 2.073419 3.472906 3.916246 6 7 8 9 10 6 C 0.000000 7 H 2.163809 0.000000 8 H 2.167347 1.745824 0.000000 9 H 2.878322 4.339574 4.279342 0.000000 10 H 3.458505 4.278556 4.857420 1.745819 0.000000 11 H 2.172373 3.818684 4.301905 2.417550 2.566575 12 H 2.155125 2.651956 3.755537 3.043085 2.419067 13 H 1.085373 3.043135 2.419295 2.652545 3.755769 14 H 1.084276 2.417615 2.566475 3.818994 4.301842 15 H 3.916432 4.031234 4.140748 2.639503 2.467037 16 H 3.492283 2.638844 2.467563 4.031937 4.140248 11 12 13 14 15 11 H 0.000000 12 H 1.753468 0.000000 13 H 2.524867 3.044937 0.000000 14 H 2.477760 2.524742 1.753479 0.000000 15 H 4.338352 3.776926 4.041395 4.965127 0.000000 16 H 4.965050 4.040765 3.777491 4.338391 2.385475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495575 0.045083 -0.117670 2 6 0 0.656234 1.304851 -0.056010 3 6 0 -0.656623 1.304631 0.056537 4 6 0 -1.495629 0.044603 0.117511 5 6 0 -0.692752 -1.190247 -0.335316 6 6 0 0.693185 -1.190001 0.335358 7 1 0 1.848628 -0.102470 -1.135798 8 1 0 2.375257 0.165947 0.506918 9 1 0 -1.849114 -0.103128 1.135460 10 1 0 -2.375063 0.165265 -0.507472 11 1 0 -1.235386 -2.095829 -0.088073 12 1 0 -0.566636 -1.161973 -1.412964 13 1 0 0.567150 -1.161727 1.413017 14 1 0 1.236104 -2.095403 0.088088 15 1 0 -1.187961 2.237712 0.110607 16 1 0 1.187082 2.238083 -0.112243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7281403 4.5665622 2.5656519 ********************************************************************** 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16127 -11.16114 -11.16072 -11.16071 -11.15778 Alpha occ. eigenvalues -- -11.15761 -1.11975 -1.00777 -1.00103 -0.85001 Alpha occ. eigenvalues -- -0.81643 -0.69993 -0.67177 -0.61476 -0.58556 Alpha occ. eigenvalues -- -0.56913 -0.53569 -0.53005 -0.52004 -0.46245 Alpha occ. eigenvalues -- -0.44378 -0.42790 -0.34257 Alpha virt. eigenvalues -- 0.19867 0.26276 0.30700 0.31946 0.32183 Alpha virt. eigenvalues -- 0.35112 0.35135 0.36035 0.36931 0.38219 Alpha virt. eigenvalues -- 0.38613 0.42799 0.43209 0.45366 0.46165 Alpha virt. eigenvalues -- 0.57367 0.68327 0.89369 0.90635 0.95402 Alpha virt. eigenvalues -- 0.99427 1.01646 1.03264 1.05092 1.05598 Alpha virt. eigenvalues -- 1.07972 1.10852 1.10911 1.14848 1.19548 Alpha virt. eigenvalues -- 1.22265 1.28000 1.29675 1.33864 1.35973 Alpha virt. eigenvalues -- 1.38126 1.39251 1.39417 1.43108 1.43226 Alpha virt. eigenvalues -- 1.44959 1.45642 1.54888 1.61590 1.72697 Alpha virt. eigenvalues -- 1.74054 2.01831 2.08857 2.39344 2.57845 Alpha virt. eigenvalues -- 2.60623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441797 0.266544 -0.078515 -0.001039 -0.089111 0.256554 2 C 0.266544 5.287951 0.539685 -0.078514 0.001575 -0.080394 3 C -0.078515 0.539685 5.287982 0.266509 -0.080341 0.001569 4 C -0.001039 -0.078514 0.266509 5.441819 0.256526 -0.089071 5 C -0.089111 0.001575 -0.080341 0.256526 5.450952 0.252782 6 C 0.256554 -0.080394 0.001569 -0.089071 0.252782 5.450940 7 H 0.381851 -0.049812 0.000103 0.000496 -0.001078 -0.041709 8 H 0.391982 -0.047383 0.002401 -0.000223 0.003725 -0.038892 9 H 0.000494 0.000113 -0.049835 0.381841 -0.041719 -0.001074 10 H -0.000222 0.002395 -0.047361 0.391990 -0.038893 0.003724 11 H 0.003650 -0.000431 0.003998 -0.041951 0.394929 -0.040391 12 H -0.001917 0.001258 0.000580 -0.047223 0.387561 -0.047650 13 H -0.047215 0.000580 0.001256 -0.001914 -0.047640 0.387565 14 H -0.041954 0.003998 -0.000431 0.003651 -0.040399 0.394934 15 H 0.002442 -0.043567 0.406083 -0.035315 0.002106 -0.000023 16 H -0.035317 0.406085 -0.043571 0.002443 -0.000024 0.002106 7 8 9 10 11 12 1 C 0.381851 0.391982 0.000494 -0.000222 0.003650 -0.001917 2 C -0.049812 -0.047383 0.000113 0.002395 -0.000431 0.001258 3 C 0.000103 0.002401 -0.049835 -0.047361 0.003998 0.000580 4 C 0.000496 -0.000223 0.381841 0.391990 -0.041951 -0.047223 5 C -0.001078 0.003725 -0.041719 -0.038893 0.394929 0.387561 6 C -0.041709 -0.038892 -0.001074 0.003724 -0.040391 -0.047650 7 H 0.516482 -0.027374 -0.000031 0.000026 -0.000092 0.001622 8 H -0.027374 0.505282 0.000026 -0.000001 -0.000036 0.000024 9 H -0.000031 0.000026 0.516503 -0.027369 -0.002122 0.003119 10 H 0.000026 -0.000001 -0.027369 0.505253 -0.001140 -0.002514 11 H -0.000092 -0.000036 -0.002122 -0.001140 0.503453 -0.024763 12 H 0.001622 0.000024 0.003119 -0.002514 -0.024763 0.517360 13 H 0.003119 -0.002512 0.001619 0.000024 -0.001424 0.003352 14 H -0.002120 -0.001142 -0.000092 -0.000036 -0.001942 -0.001424 15 H -0.000067 -0.000048 0.000232 -0.001845 -0.000022 -0.000056 16 H 0.000234 -0.001847 -0.000066 -0.000048 0.000002 -0.000038 13 14 15 16 1 C -0.047215 -0.041954 0.002442 -0.035317 2 C 0.000580 0.003998 -0.043567 0.406085 3 C 0.001256 -0.000431 0.406083 -0.043571 4 C -0.001914 0.003651 -0.035315 0.002443 5 C -0.047640 -0.040399 0.002106 -0.000024 6 C 0.387565 0.394934 -0.000023 0.002106 7 H 0.003119 -0.002120 -0.000067 0.000234 8 H -0.002512 -0.001142 -0.000048 -0.001847 9 H 0.001619 -0.000092 0.000232 -0.000066 10 H 0.000024 -0.000036 -0.001845 -0.000048 11 H -0.001424 -0.001942 -0.000022 0.000002 12 H 0.003352 -0.001424 -0.000056 -0.000038 13 H 0.517317 -0.024759 -0.000038 -0.000056 14 H -0.024759 0.503460 0.000002 -0.000022 15 H -0.000038 0.000002 0.454714 -0.002322 16 H -0.000056 -0.000022 -0.002322 0.454735 Mulliken charges: 1 1 C -0.450025 2 C -0.210085 3 C -0.210112 4 C -0.450026 5 C -0.410952 6 C -0.410970 7 H 0.218351 8 H 0.216018 9 H 0.218360 10 H 0.216016 11 H 0.208280 12 H 0.210709 13 H 0.210727 14 H 0.208278 15 H 0.217722 16 H 0.217707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015656 2 C 0.007622 3 C 0.007611 4 C -0.015649 5 C 0.008038 6 C 0.008035 Electronic spatial extent (au): = 550.8106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.2008 Z= -0.0021 Tot= 0.2008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4148 YY= -38.2253 ZZ= -40.2411 XY= -0.0003 XZ= -0.3038 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2123 YY= 0.4018 ZZ= -1.6141 XY= -0.0003 XZ= -0.3038 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 2.7918 ZZZ= -0.0037 XYY= -0.0011 XXY= 1.7782 XXZ= -0.0043 XZZ= 0.0006 YZZ= -2.8468 YYZ= -0.0108 XYZ= 0.2103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.7720 YYYY= -315.2062 ZZZZ= -77.5953 XXXY= -0.0037 XXXZ= 2.8327 YYYX= -0.0025 YYYZ= -0.0287 ZZZX= -1.6967 ZZZY= -0.0066 XXYY= -107.1204 XXZZ= -69.6927 YYZZ= -74.0232 XXYZ= -0.0060 YYXZ= -1.8734 ZZXY= 0.0014 N-N= 2.371565252502D+02 E-N=-1.012840552081D+03 KE= 2.313849102373D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|JS4211|27-Nov-2013 |0||# opt hf/3-21g geom=connectivity||JS_cyclohexene_opt||0,1|C,-2.109 8711206,-1.0318061702,0.0200908019|C,-0.6376267465,-0.790724085,-0.243 8854928|C,0.0429105068,0.2140063254,0.2695790602|C,-0.5650785702,1.267 8476844,1.1724014152|C,-2.1046631913,1.2413195044,1.113277499|C,-2.609 2010048,-0.2091621264,1.2235950552|H,-2.6823325697,-0.7666207323,-0.86 58930579|H,-2.2765962883,-2.0895952471,0.198539517|H,-0.2361856352,1.0 98334496,2.1951865847|H,-0.19922433,2.2477339918,0.8816425662|H,-2.516 4132755,1.8495281943,1.910900718|H,-2.4357199439,1.6624550373,0.169308 942|H,-2.2315047803,-0.6486056942,2.1413473136|H,-3.6924159974,-0.2335 052067,1.2649240877|H,1.0908996488,0.315464669,0.0520725338|H,-0.14547 1312,-1.4926458406,-0.8927097738||Version=EM64W-G09RevD.01|State=1-A|H F=-231.7291517|RMSD=7.807e-009|RMSF=4.236e-005|Dipole=-0.0653987,0.025 9291,0.0359569|Quadrupole=0.3959281,0.144999,-0.5409271,0.4374048,-0.1 296706,0.8823478|PG=C01 [X(C6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 15:40:02 2013.