Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3344. 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_optd.chk Default route: MaxDisk=10GB ----------------------------------- # opt hf/6-31g(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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_optd ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.49558 0.04508 -0.11767 C 0.65623 1.30485 -0.05601 C -0.65662 1.30463 0.05654 C -1.49563 0.0446 0.11751 C -0.69275 -1.19025 -0.33532 C 0.69319 -1.19 0.33536 H 1.84863 -0.10247 -1.1358 H 2.37526 0.16595 0.50692 H -1.84911 -0.10313 1.13546 H -2.37506 0.16527 -0.50747 H -1.23539 -2.09583 -0.08807 H -0.56664 -1.16197 -1.41296 H 0.56715 -1.16173 1.41302 H 1.2361 -2.0954 0.08809 H -1.18796 2.23771 0.11061 H 1.18708 2.23808 -0.11224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 estimate D2E/DX2 ! ! R2 R(1,6) 1.5409 estimate D2E/DX2 ! ! R3 R(1,7) 1.0877 estimate D2E/DX2 ! ! R4 R(1,8) 1.0856 estimate D2E/DX2 ! ! R5 R(2,3) 1.3177 estimate D2E/DX2 ! ! R6 R(2,16) 1.0751 estimate D2E/DX2 ! ! R7 R(3,4) 1.515 estimate D2E/DX2 ! ! R8 R(3,15) 1.0751 estimate D2E/DX2 ! ! R9 R(4,5) 1.5409 estimate D2E/DX2 ! ! R10 R(4,9) 1.0877 estimate D2E/DX2 ! ! R11 R(4,10) 1.0856 estimate D2E/DX2 ! ! R12 R(5,6) 1.5397 estimate D2E/DX2 ! ! R13 R(5,11) 1.0843 estimate D2E/DX2 ! ! R14 R(5,12) 1.0854 estimate D2E/DX2 ! ! R15 R(6,13) 1.0854 estimate D2E/DX2 ! ! R16 R(6,14) 1.0843 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4706 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.3132 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4466 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.6023 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.0006 estimate D2E/DX2 ! ! A6 A(7,1,8) 106.8957 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.733 estimate D2E/DX2 ! ! A8 A(1,2,16) 116.4938 estimate D2E/DX2 ! ! A9 A(3,2,16) 119.773 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.7342 estimate D2E/DX2 ! ! A11 A(2,3,15) 119.7725 estimate D2E/DX2 ! ! A12 A(4,3,15) 116.4933 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.476 estimate D2E/DX2 ! ! A14 A(3,4,9) 109.3058 estimate D2E/DX2 ! ! A15 A(3,4,10) 109.4511 estimate D2E/DX2 ! ! A16 A(5,4,9) 109.604 estimate D2E/DX2 ! ! A17 A(5,4,10) 109.9967 estimate D2E/DX2 ! ! A18 A(9,4,10) 106.8952 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9298 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.97 estimate D2E/DX2 ! ! A21 A(4,5,12) 109.3561 estimate D2E/DX2 ! ! A22 A(6,5,11) 110.5663 estimate D2E/DX2 ! ! A23 A(6,5,12) 109.1411 estimate D2E/DX2 ! ! A24 A(11,5,12) 107.837 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.9247 estimate D2E/DX2 ! ! A26 A(1,6,13) 109.3594 estimate D2E/DX2 ! ! A27 A(1,6,14) 109.9688 estimate D2E/DX2 ! ! A28 A(5,6,13) 109.1459 estimate D2E/DX2 ! ! A29 A(5,6,14) 110.5638 estimate D2E/DX2 ! ! A30 A(13,6,14) 107.838 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -15.0672 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 165.1168 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 106.2546 estimate D2E/DX2 ! ! D4 D(7,1,2,16) -73.5614 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -136.9807 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 43.2033 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 46.1994 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -73.6106 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 168.1523 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -74.954 estimate D2E/DX2 ! ! D11 D(7,1,6,13) 165.236 estimate D2E/DX2 ! ! D12 D(7,1,6,14) 46.9989 estimate D2E/DX2 ! ! D13 D(8,1,6,5) 167.7921 estimate D2E/DX2 ! ! D14 D(8,1,6,13) 47.9821 estimate D2E/DX2 ! ! D15 D(8,1,6,14) -70.255 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.9626 estimate D2E/DX2 ! ! D17 D(1,2,3,15) 179.0124 estimate D2E/DX2 ! ! D18 D(16,2,3,4) 178.8477 estimate D2E/DX2 ! ! D19 D(16,2,3,15) -1.1773 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -15.031 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 106.2914 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -136.9463 estimate D2E/DX2 ! ! D23 D(15,3,4,5) 164.9932 estimate D2E/DX2 ! ! D24 D(15,3,4,9) -73.6844 estimate D2E/DX2 ! ! D25 D(15,3,4,10) 43.078 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 46.1663 estimate D2E/DX2 ! ! D27 D(3,4,5,11) 168.1264 estimate D2E/DX2 ! ! D28 D(3,4,5,12) -73.6389 estimate D2E/DX2 ! ! D29 D(9,4,5,6) -74.9824 estimate D2E/DX2 ! ! D30 D(9,4,5,11) 46.9777 estimate D2E/DX2 ! ! D31 D(9,4,5,12) 165.2124 estimate D2E/DX2 ! ! D32 D(10,4,5,6) 167.7655 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -70.2743 estimate D2E/DX2 ! ! D34 D(10,4,5,12) 47.9604 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -63.0359 estimate D2E/DX2 ! ! D36 D(4,5,6,13) 56.9039 estimate D2E/DX2 ! ! D37 D(4,5,6,14) 175.3659 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 175.3593 estimate D2E/DX2 ! ! D39 D(11,5,6,13) -64.7009 estimate D2E/DX2 ! ! D40 D(11,5,6,14) 53.7611 estimate D2E/DX2 ! ! D41 D(12,5,6,1) 56.9 estimate D2E/DX2 ! ! D42 D(12,5,6,13) 176.8397 estimate D2E/DX2 ! ! D43 D(12,5,6,14) -64.6983 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 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515028 0.000000 3 C 2.499753 1.317672 0.000000 4 C 3.000435 2.499770 1.515031 0.000000 5 C 2.522337 2.850138 2.525722 1.540947 0.000000 6 C 1.540940 2.525633 2.850072 2.522422 1.539683 7 H 1.087659 2.137358 3.110929 3.574419 2.877958 8 H 1.085614 2.137529 3.269823 3.892316 3.458511 9 H 3.574807 3.111073 2.137263 1.087656 2.163835 10 H 3.892072 3.269746 2.137591 1.085618 2.167307 11 H 3.470235 3.891514 3.452391 2.165973 1.084278 12 H 2.717993 3.069520 2.872571 2.158983 1.085371 13 H 2.159020 2.872278 3.069296 2.718203 2.155188 14 H 2.165951 3.452353 3.891483 3.470282 2.172341 15 H 3.472909 2.073414 1.075120 2.214596 3.492131 16 H 2.214598 1.075120 2.073419 3.472907 3.916246 6 7 8 9 10 6 C 0.000000 7 H 2.163810 0.000000 8 H 2.167347 1.745824 0.000000 9 H 2.878322 4.339575 4.279343 0.000000 10 H 3.458505 4.278556 4.857420 1.745819 0.000000 11 H 2.172373 3.818684 4.301905 2.417551 2.566575 12 H 2.155125 2.651955 3.755536 3.043085 2.419067 13 H 1.085372 3.043135 2.419294 2.652546 3.755769 14 H 1.084277 2.417615 2.566475 3.818994 4.301841 15 H 3.916432 4.031234 4.140748 2.639504 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 4.965051 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 0.165946 -0.506918 9 1 0 1.849114 -0.103127 -1.135460 10 1 0 2.375063 0.165266 0.507472 11 1 0 1.235387 -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 -1.236103 -2.095403 -0.088088 15 1 0 1.187960 2.237712 -0.110607 16 1 0 -1.187083 2.238083 0.112243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7281401 4.5665620 2.5656520 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1565204481 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= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19590510. 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) = -233.019239183 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0006 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.21751 -11.21749 -11.21557 -11.21418 -11.21378 Alpha occ. eigenvalues -- -11.21360 -1.11395 -1.00278 -0.99676 -0.84439 Alpha occ. eigenvalues -- -0.81379 -0.69898 -0.66429 -0.61248 -0.58326 Alpha occ. eigenvalues -- -0.56440 -0.53251 -0.52910 -0.51858 -0.46690 Alpha occ. eigenvalues -- -0.44566 -0.43094 -0.34086 Alpha virt. eigenvalues -- 0.19594 0.23641 0.27927 0.28638 0.29043 Alpha virt. eigenvalues -- 0.31774 0.32002 0.33201 0.34031 0.34971 Alpha virt. eigenvalues -- 0.36074 0.40544 0.41171 0.43439 0.44353 Alpha virt. eigenvalues -- 0.51886 0.62649 0.69550 0.73863 0.74664 Alpha virt. eigenvalues -- 0.76641 0.79025 0.81757 0.86006 0.88435 Alpha virt. eigenvalues -- 0.89846 0.93269 0.93432 0.96137 0.99930 Alpha virt. eigenvalues -- 1.03948 1.05206 1.11612 1.13757 1.14683 Alpha virt. eigenvalues -- 1.15468 1.17893 1.18580 1.19478 1.21245 Alpha virt. eigenvalues -- 1.22800 1.24739 1.25550 1.25613 1.32620 Alpha virt. eigenvalues -- 1.37068 1.45157 1.53325 1.69392 1.70726 Alpha virt. eigenvalues -- 1.75067 1.80392 1.91460 1.92035 1.96173 Alpha virt. eigenvalues -- 2.03194 2.12285 2.16339 2.21360 2.22885 Alpha virt. eigenvalues -- 2.26621 2.28524 2.29242 2.36210 2.42343 Alpha virt. eigenvalues -- 2.47449 2.51288 2.51617 2.63509 2.69279 Alpha virt. eigenvalues -- 2.71420 2.75127 2.75701 2.82774 2.87163 Alpha virt. eigenvalues -- 2.92257 2.92734 3.03600 3.05466 3.26141 Alpha virt. eigenvalues -- 3.40032 4.56109 4.63330 4.65554 4.84790 Alpha virt. eigenvalues -- 4.91801 5.02142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081773 0.341293 -0.047325 -0.012287 -0.055133 0.342387 2 C 0.341293 4.976966 0.684792 -0.047333 -0.002593 -0.051545 3 C -0.047325 0.684792 4.976992 0.341256 -0.051499 -0.002601 4 C -0.012287 -0.047333 0.341256 5.081804 0.342370 -0.055111 5 C -0.055133 -0.002593 -0.051499 0.342370 5.097718 0.338271 6 C 0.342387 -0.051545 -0.002601 -0.055111 0.338271 5.097730 7 H 0.391565 -0.041004 -0.002357 0.001173 -0.004477 -0.034738 8 H 0.404251 -0.041424 0.001699 -0.000289 0.005055 -0.038956 9 H 0.001171 -0.002342 -0.041035 0.391565 -0.034750 -0.004471 10 H -0.000288 0.001690 -0.041394 0.404248 -0.038952 0.005053 11 H 0.004688 -0.000481 0.004883 -0.040121 0.405302 -0.038946 12 H -0.003077 0.001010 -0.001147 -0.041685 0.399582 -0.044684 13 H -0.041683 -0.001145 0.001006 -0.003071 -0.044679 0.399584 14 H -0.040125 0.004884 -0.000482 0.004688 -0.038951 0.405309 15 H 0.003421 -0.036085 0.394526 -0.039140 0.003138 -0.000095 16 H -0.039146 0.394527 -0.036089 0.003422 -0.000096 0.003140 7 8 9 10 11 12 1 C 0.391565 0.404251 0.001171 -0.000288 0.004688 -0.003077 2 C -0.041004 -0.041424 -0.002342 0.001690 -0.000481 0.001010 3 C -0.002357 0.001699 -0.041035 -0.041394 0.004883 -0.001147 4 C 0.001173 -0.000289 0.391565 0.404248 -0.040121 -0.041685 5 C -0.004477 0.005055 -0.034750 -0.038952 0.405302 0.399582 6 C -0.034738 -0.038956 -0.004471 0.005053 -0.038946 -0.044684 7 H 0.550855 -0.031275 -0.000055 0.000053 -0.000163 0.001976 8 H -0.031275 0.541932 0.000053 0.000000 -0.000067 0.000033 9 H -0.000055 0.000053 0.550885 -0.031269 -0.003021 0.004283 10 H 0.000053 0.000000 -0.031269 0.541892 -0.001938 -0.003733 11 H -0.000163 -0.000067 -0.003021 -0.001938 0.540805 -0.027827 12 H 0.001976 0.000033 0.004283 -0.003733 -0.027827 0.552064 13 H 0.004282 -0.003730 0.001974 0.000033 -0.002196 0.004559 14 H -0.003019 -0.001941 -0.000162 -0.000067 -0.003074 -0.002196 15 H -0.000147 -0.000109 0.000508 -0.002421 -0.000060 -0.000107 16 H 0.000508 -0.002422 -0.000146 -0.000109 0.000007 -0.000072 13 14 15 16 1 C -0.041683 -0.040125 0.003421 -0.039146 2 C -0.001145 0.004884 -0.036085 0.394527 3 C 0.001006 -0.000482 0.394526 -0.036089 4 C -0.003071 0.004688 -0.039140 0.003422 5 C -0.044679 -0.038951 0.003138 -0.000096 6 C 0.399584 0.405309 -0.000095 0.003140 7 H 0.004282 -0.003019 -0.000147 0.000508 8 H -0.003730 -0.001941 -0.000109 -0.002422 9 H 0.001974 -0.000162 0.000508 -0.000146 10 H 0.000033 -0.000067 -0.002421 -0.000109 11 H -0.002196 -0.003074 -0.000060 0.000007 12 H 0.004559 -0.002196 -0.000107 -0.000072 13 H 0.552026 -0.027823 -0.000072 -0.000106 14 H -0.027823 0.540808 0.000007 -0.000060 15 H -0.000072 0.000007 0.504860 -0.004001 16 H -0.000106 -0.000060 -0.004001 0.504880 Mulliken charges: 1 1 C -0.331487 2 C -0.181208 3 C -0.181225 4 C -0.331489 5 C -0.320306 6 C -0.320326 7 H 0.166822 8 H 0.167190 9 H 0.166814 10 H 0.167201 11 H 0.162206 12 H 0.161021 13 H 0.161041 14 H 0.162204 15 H 0.175777 16 H 0.175765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002525 2 C -0.005443 3 C -0.005448 4 C 0.002526 5 C 0.002921 6 C 0.002919 Electronic spatial extent (au): = 550.0524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1845 Z= 0.0018 Tot= 0.1845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2660 YY= -38.1008 ZZ= -39.4948 XY= 0.0003 XZ= -0.2572 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0212 YY= 0.1864 ZZ= -1.2076 XY= 0.0003 XZ= -0.2572 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= 2.5256 ZZZ= 0.0035 XYY= 0.0009 XXY= 1.8751 XXZ= 0.0039 XZZ= -0.0006 YZZ= -2.4103 YYZ= 0.0096 XYZ= 0.3023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.7887 YYYY= -318.7817 ZZZZ= -79.3808 XXXY= 0.0037 XXXZ= 2.7871 YYYX= 0.0020 YYYZ= 0.0257 ZZZX= -1.3770 ZZZY= 0.0060 XXYY= -107.8976 XXZZ= -70.0673 YYZZ= -73.7135 XXYZ= 0.0049 YYXZ= -1.8902 ZZXY= -0.0012 N-N= 2.371565204481D+02 E-N=-1.016329145545D+03 KE= 2.328811616807D+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 -0.007328675 -0.002099271 0.003723282 2 6 0.005512403 -0.004466784 -0.000939428 3 6 -0.005526405 -0.004462221 0.000716826 4 6 0.007333382 -0.002107244 -0.003599914 5 6 0.002813320 0.006085033 0.008112976 6 6 -0.002810504 0.006076849 -0.008118238 7 1 0.001717617 0.000240113 -0.000380235 8 1 0.001421714 0.000057776 -0.000489541 9 1 -0.001733889 0.000212624 0.000379270 10 1 -0.001408962 0.000080013 0.000491969 11 1 -0.000663922 -0.001138211 -0.000819517 12 1 -0.000496951 -0.000995135 -0.001268750 13 1 0.000496902 -0.000992732 0.001265792 14 1 0.000664450 -0.001141230 0.000822029 15 1 -0.000461151 0.002324199 0.000134675 16 1 0.000470670 0.002326223 -0.000031196 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118238 RMS 0.003225750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004837924 RMS 0.001259053 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 --- 0.00435 0.00526 0.01207 0.01301 0.01838 Eigenvalues --- 0.03029 0.03099 0.04189 0.04256 0.04886 Eigenvalues --- 0.05242 0.05734 0.06003 0.07237 0.07787 Eigenvalues --- 0.07795 0.09193 0.09194 0.09299 0.11654 Eigenvalues --- 0.12027 0.16000 0.16000 0.18504 0.18855 Eigenvalues --- 0.21983 0.27443 0.27609 0.27736 0.30203 Eigenvalues --- 0.30526 0.35085 0.35085 0.35324 0.35324 Eigenvalues --- 0.35353 0.35353 0.35482 0.35482 0.36590 Eigenvalues --- 0.36590 0.59937 RFO step: Lambda=-7.21311006D-04 EMin= 4.34942519D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01371592 RMS(Int)= 0.00018647 Iteration 2 RMS(Cart)= 0.00018012 RMS(Int)= 0.00004358 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86299 -0.00308 0.00000 -0.00997 -0.00995 2.85303 R2 2.91195 -0.00480 0.00000 -0.01693 -0.01695 2.89500 R3 2.05538 0.00088 0.00000 0.00251 0.00251 2.05788 R4 2.05151 0.00088 0.00000 0.00248 0.00248 2.05399 R5 2.49004 0.00370 0.00000 0.00589 0.00592 2.49596 R6 2.03168 0.00225 0.00000 0.00615 0.00615 2.03783 R7 2.86299 -0.00307 0.00000 -0.00999 -0.00997 2.85303 R8 2.03168 0.00225 0.00000 0.00614 0.00614 2.03783 R9 2.91197 -0.00480 0.00000 -0.01698 -0.01700 2.89497 R10 2.05537 0.00089 0.00000 0.00253 0.00253 2.05790 R11 2.05152 0.00087 0.00000 0.00245 0.00245 2.05397 R12 2.90958 -0.00484 0.00000 -0.01658 -0.01661 2.89297 R13 2.04899 0.00110 0.00000 0.00308 0.00308 2.05207 R14 2.05105 0.00118 0.00000 0.00332 0.00332 2.05437 R15 2.05106 0.00117 0.00000 0.00331 0.00331 2.05437 R16 2.04899 0.00110 0.00000 0.00309 0.00309 2.05208 A1 1.94553 0.00006 0.00000 0.00539 0.00524 1.95077 A2 1.90788 -0.00026 0.00000 0.00021 0.00021 1.90809 A3 1.91020 0.00028 0.00000 0.00158 0.00161 1.91181 A4 1.91292 0.00040 0.00000 0.00407 0.00410 1.91702 A5 1.91987 0.00033 0.00000 0.00244 0.00245 1.92233 A6 1.86568 -0.00085 0.00000 -0.01453 -0.01454 1.85114 A7 2.15955 -0.00087 0.00000 -0.00108 -0.00114 2.15840 A8 2.03320 0.00119 0.00000 0.00525 0.00528 2.03848 A9 2.09043 -0.00032 0.00000 -0.00416 -0.00413 2.08630 A10 2.15957 -0.00086 0.00000 -0.00113 -0.00119 2.15838 A11 2.09042 -0.00033 0.00000 -0.00415 -0.00412 2.08630 A12 2.03319 0.00119 0.00000 0.00528 0.00531 2.03850 A13 1.94562 0.00005 0.00000 0.00515 0.00501 1.95063 A14 1.90775 -0.00022 0.00000 0.00063 0.00063 1.90838 A15 1.91028 0.00025 0.00000 0.00131 0.00133 1.91161 A16 1.91295 0.00038 0.00000 0.00404 0.00406 1.91701 A17 1.91980 0.00035 0.00000 0.00256 0.00258 1.92239 A18 1.86567 -0.00085 0.00000 -0.01452 -0.01453 1.85114 A19 1.91864 0.00134 0.00000 0.01432 0.01411 1.93275 A20 1.91934 -0.00037 0.00000 0.00106 0.00105 1.92039 A21 1.90862 -0.00020 0.00000 -0.00250 -0.00248 1.90614 A22 1.92975 0.00005 0.00000 0.00207 0.00206 1.93181 A23 1.90487 -0.00045 0.00000 -0.00155 -0.00152 1.90335 A24 1.88211 -0.00041 0.00000 -0.01403 -0.01406 1.86805 A25 1.91855 0.00135 0.00000 0.01448 0.01428 1.93282 A26 1.90868 -0.00020 0.00000 -0.00260 -0.00259 1.90609 A27 1.91932 -0.00037 0.00000 0.00110 0.00109 1.92040 A28 1.90496 -0.00046 0.00000 -0.00169 -0.00166 1.90330 A29 1.92970 0.00005 0.00000 0.00213 0.00212 1.93182 A30 1.88213 -0.00041 0.00000 -0.01406 -0.01410 1.86803 D1 -0.26297 0.00018 0.00000 0.00980 0.00980 -0.25317 D2 2.88183 0.00024 0.00000 0.00684 0.00684 2.88867 D3 1.85449 0.00054 0.00000 0.01856 0.01855 1.87304 D4 -1.28389 0.00061 0.00000 0.01560 0.01558 -1.26831 D5 -2.39076 -0.00047 0.00000 0.00208 0.00209 -2.38867 D6 0.75404 -0.00041 0.00000 -0.00088 -0.00087 0.75316 D7 0.80633 -0.00062 0.00000 -0.02604 -0.02608 0.78026 D8 -1.28475 -0.00076 0.00000 -0.03123 -0.03122 -1.31597 D9 2.93481 0.00008 0.00000 -0.01318 -0.01319 2.92162 D10 -1.30819 -0.00060 0.00000 -0.03258 -0.03261 -1.34080 D11 2.88391 -0.00074 0.00000 -0.03778 -0.03776 2.84616 D12 0.82029 0.00010 0.00000 -0.01973 -0.01973 0.80056 D13 2.92852 0.00000 0.00000 -0.01876 -0.01879 2.90973 D14 0.83745 -0.00013 0.00000 -0.02395 -0.02394 0.81351 D15 -1.22618 0.00070 0.00000 -0.00590 -0.00591 -1.23209 D16 -0.01680 0.00039 0.00000 0.00054 0.00053 -0.01627 D17 3.12436 0.00024 0.00000 -0.00069 -0.00069 3.12367 D18 3.12148 0.00032 0.00000 0.00360 0.00359 3.12507 D19 -0.02055 0.00017 0.00000 0.00238 0.00237 -0.01817 D20 -0.26234 0.00014 0.00000 0.00833 0.00833 -0.25401 D21 1.85513 0.00050 0.00000 0.01717 0.01716 1.87229 D22 -2.39016 -0.00051 0.00000 0.00080 0.00080 -2.38936 D23 2.87968 0.00029 0.00000 0.00952 0.00952 2.88920 D24 -1.28603 0.00064 0.00000 0.01836 0.01835 -1.26769 D25 0.75185 -0.00037 0.00000 0.00199 0.00199 0.75385 D26 0.80575 -0.00059 0.00000 -0.02467 -0.02471 0.78105 D27 2.93436 0.00010 0.00000 -0.01202 -0.01203 2.92233 D28 -1.28524 -0.00074 0.00000 -0.02999 -0.02998 -1.31522 D29 -1.30869 -0.00060 0.00000 -0.03156 -0.03159 -1.34028 D30 0.81992 0.00009 0.00000 -0.01891 -0.01891 0.80101 D31 2.88350 -0.00074 0.00000 -0.03688 -0.03686 2.84664 D32 2.92806 0.00000 0.00000 -0.01781 -0.01784 2.91022 D33 -1.22652 0.00070 0.00000 -0.00516 -0.00516 -1.23168 D34 0.83707 -0.00014 0.00000 -0.02313 -0.02311 0.81396 D35 -1.10018 0.00009 0.00000 0.03249 0.03256 -1.06762 D36 0.99316 0.00038 0.00000 0.03709 0.03711 1.03027 D37 3.06071 -0.00037 0.00000 0.02011 0.02014 3.08085 D38 3.06060 -0.00036 0.00000 0.02030 0.02033 3.08093 D39 -1.12924 -0.00007 0.00000 0.02490 0.02488 -1.10436 D40 0.93831 -0.00082 0.00000 0.00792 0.00791 0.94622 D41 0.99309 0.00039 0.00000 0.03719 0.03722 1.03031 D42 3.08644 0.00068 0.00000 0.04179 0.04177 3.12820 D43 -1.12920 -0.00007 0.00000 0.02481 0.02479 -1.10441 Item Value Threshold Converged? Maximum Force 0.004838 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.049083 0.001800 NO RMS Displacement 0.013697 0.001200 NO Predicted change in Energy=-3.701007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493144 0.046502 -0.112679 2 6 0 0.657908 1.302848 -0.054780 3 6 0 -0.658450 1.302633 0.053553 4 6 0 -1.493155 0.045991 0.112578 5 6 0 -0.694584 -1.187237 -0.321371 6 6 0 0.694914 -1.186986 0.321220 7 1 0 1.865629 -0.092216 -1.126533 8 1 0 2.371322 0.164477 0.516838 9 1 0 -1.865106 -0.092647 1.126651 10 1 0 -2.371666 0.163490 -0.516544 11 1 0 -1.236882 -2.091634 -0.062181 12 1 0 -0.585396 -1.180363 -1.402979 13 1 0 0.585670 -1.180101 1.402820 14 1 0 1.237514 -2.091227 0.062115 15 1 0 -1.187702 2.240736 0.105888 16 1 0 1.186891 2.241131 -0.106645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509760 0.000000 3 C 2.496969 1.320807 0.000000 4 C 2.994782 2.496952 1.509757 0.000000 5 C 2.520282 2.846196 2.518200 1.531953 0.000000 6 C 1.531970 2.518336 2.846303 2.520200 1.530891 7 H 1.088985 2.133882 3.115956 3.582727 2.898629 8 H 1.086925 2.135047 3.269488 3.887370 3.453912 9 H 3.582337 3.115892 2.134096 1.088995 2.159864 10 H 3.887615 3.269508 2.134894 1.086915 2.162212 11 H 3.468028 3.887517 3.445146 2.160014 1.085910 12 H 2.736859 3.087034 2.879599 2.150555 1.087128 13 H 2.150535 2.880078 3.087446 2.736702 2.147542 14 H 2.160043 3.445193 3.887550 3.467968 2.167317 15 H 3.471220 2.076469 1.078371 2.215908 3.489515 16 H 2.215902 1.078373 2.076469 3.471216 3.916601 6 7 8 9 10 6 C 0.000000 7 H 2.159881 0.000000 8 H 2.162190 1.738472 0.000000 9 H 2.898275 4.358351 4.287809 0.000000 10 H 3.453917 4.288606 4.854258 1.738476 0.000000 11 H 2.167307 3.841366 4.294699 2.409136 2.565105 12 H 2.147580 2.695924 3.773125 3.036414 2.404676 13 H 1.087125 3.036349 2.404456 2.695390 3.772934 14 H 1.085911 2.409036 2.565248 3.841069 4.294738 15 H 3.916617 4.035388 4.140819 2.635433 2.470656 16 H 3.489569 2.635406 2.470647 4.035124 4.141007 11 12 13 14 15 11 H 0.000000 12 H 1.747166 0.000000 13 H 2.509744 3.040379 0.000000 14 H 2.477516 2.509815 1.747153 0.000000 15 H 4.335907 3.787264 4.065588 4.964826 0.000000 16 H 4.964826 4.065476 3.787450 4.335939 2.384086 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 -1.493123 0.045753 0.113148 2 6 0 -0.658120 1.302225 0.054633 3 6 0 0.658188 1.302206 -0.054303 4 6 0 1.493072 0.045691 -0.113475 5 6 0 0.694903 -1.187588 0.321070 6 6 0 -0.694889 -1.187685 -0.320885 7 1 0 -1.865122 -0.092838 1.127199 8 1 0 -2.371609 0.163466 -0.515988 9 1 0 1.864582 -0.093076 -1.127692 10 1 0 2.371852 0.163451 0.515223 11 1 0 1.237231 -2.091944 0.061800 12 1 0 0.586208 -1.180529 1.402727 13 1 0 -0.586141 -1.180984 -1.402537 14 1 0 -1.237222 -2.091967 -0.061363 15 1 0 1.187262 2.240386 -0.107055 16 1 0 -1.187234 2.240430 0.106565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7533180 4.5775975 2.5675572 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4891443057 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= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000349 -0.000080 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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=19590527. 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) = -233.019641195 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0005 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 -0.001240560 -0.000240205 0.000259573 2 6 0.000742022 -0.000051973 -0.000135721 3 6 -0.000731850 -0.000051140 0.000275735 4 6 0.001236439 -0.000230035 -0.000346666 5 6 0.000697269 0.000783365 0.000591343 6 6 -0.000702452 0.000792828 -0.000585089 7 1 0.000501263 0.000263851 -0.000281533 8 1 0.000271585 -0.000093043 -0.000019071 9 1 -0.000481470 0.000291011 0.000278313 10 1 -0.000288032 -0.000117754 0.000015561 11 1 0.000115884 -0.000251933 -0.000115137 12 1 -0.000170594 -0.000339679 -0.000515032 13 1 0.000168279 -0.000341904 0.000518182 14 1 -0.000113065 -0.000246974 0.000114482 15 1 0.000356674 -0.000081839 0.000019179 16 1 -0.000361389 -0.000084577 -0.000074120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240560 RMS 0.000449949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715509 RMS 0.000190705 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.02D-04 DEPred=-3.70D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D-01 4.5320D-01 Trust test= 1.09D+00 RLast= 1.51D-01 DXMaxT set to 4.53D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00506 0.01201 0.01296 0.01827 Eigenvalues --- 0.03010 0.03019 0.04120 0.04205 0.04847 Eigenvalues --- 0.05211 0.05586 0.05696 0.07364 0.07947 Eigenvalues --- 0.07972 0.09163 0.09271 0.09406 0.11655 Eigenvalues --- 0.12131 0.15788 0.16000 0.18623 0.19072 Eigenvalues --- 0.21977 0.26715 0.27604 0.27949 0.30118 Eigenvalues --- 0.30205 0.34866 0.35085 0.35205 0.35324 Eigenvalues --- 0.35338 0.35353 0.35482 0.35496 0.36590 Eigenvalues --- 0.37210 0.60097 RFO step: Lambda=-2.02824090D-05 EMin= 4.29280284D-03 Quartic linear search produced a step of 0.12603. Iteration 1 RMS(Cart)= 0.00300982 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85303 -0.00030 -0.00125 -0.00008 -0.00133 2.85170 R2 2.89500 -0.00020 -0.00214 0.00086 -0.00128 2.89373 R3 2.05788 0.00040 0.00032 0.00104 0.00135 2.05923 R4 2.05399 0.00020 0.00031 0.00039 0.00070 2.05469 R5 2.49596 0.00005 0.00075 -0.00044 0.00031 2.49628 R6 2.03783 -0.00025 0.00077 -0.00137 -0.00059 2.03723 R7 2.85303 -0.00031 -0.00126 -0.00004 -0.00129 2.85173 R8 2.03783 -0.00025 0.00077 -0.00136 -0.00059 2.03724 R9 2.89497 -0.00020 -0.00214 0.00092 -0.00122 2.89375 R10 2.05790 0.00039 0.00032 0.00099 0.00131 2.05921 R11 2.05397 0.00021 0.00031 0.00043 0.00074 2.05471 R12 2.89297 -0.00072 -0.00209 -0.00144 -0.00354 2.88943 R13 2.05207 0.00012 0.00039 0.00009 0.00048 2.05255 R14 2.05437 0.00049 0.00042 0.00124 0.00166 2.05603 R15 2.05437 0.00050 0.00042 0.00125 0.00167 2.05604 R16 2.05208 0.00012 0.00039 0.00008 0.00047 2.05254 A1 1.95077 0.00005 0.00066 0.00014 0.00078 1.95156 A2 1.90809 -0.00017 0.00003 -0.00070 -0.00067 1.90742 A3 1.91181 0.00008 0.00020 0.00024 0.00045 1.91226 A4 1.91702 0.00028 0.00052 0.00356 0.00408 1.92110 A5 1.92233 -0.00007 0.00031 -0.00142 -0.00111 1.92121 A6 1.85114 -0.00018 -0.00183 -0.00193 -0.00376 1.84737 A7 2.15840 -0.00009 -0.00014 -0.00028 -0.00044 2.15797 A8 2.03848 0.00032 0.00067 0.00159 0.00226 2.04074 A9 2.08630 -0.00023 -0.00052 -0.00130 -0.00182 2.08448 A10 2.15838 -0.00010 -0.00015 -0.00025 -0.00041 2.15798 A11 2.08630 -0.00022 -0.00052 -0.00132 -0.00184 2.08446 A12 2.03850 0.00032 0.00067 0.00157 0.00225 2.04075 A13 1.95063 0.00006 0.00063 0.00041 0.00102 1.95165 A14 1.90838 -0.00020 0.00008 -0.00124 -0.00117 1.90721 A15 1.91161 0.00010 0.00017 0.00063 0.00081 1.91242 A16 1.91701 0.00030 0.00051 0.00353 0.00404 1.92105 A17 1.92239 -0.00009 0.00033 -0.00151 -0.00118 1.92121 A18 1.85114 -0.00018 -0.00183 -0.00194 -0.00377 1.84737 A19 1.93275 0.00002 0.00178 -0.00060 0.00115 1.93390 A20 1.92039 0.00014 0.00013 0.00105 0.00118 1.92157 A21 1.90614 0.00003 -0.00031 0.00189 0.00157 1.90771 A22 1.93181 -0.00018 0.00026 -0.00256 -0.00230 1.92950 A23 1.90335 0.00014 -0.00019 0.00222 0.00203 1.90538 A24 1.86805 -0.00015 -0.00177 -0.00196 -0.00374 1.86431 A25 1.93282 0.00002 0.00180 -0.00073 0.00104 1.93387 A26 1.90609 0.00004 -0.00033 0.00199 0.00166 1.90776 A27 1.92040 0.00014 0.00014 0.00099 0.00113 1.92153 A28 1.90330 0.00014 -0.00021 0.00230 0.00209 1.90539 A29 1.93182 -0.00018 0.00027 -0.00257 -0.00231 1.92951 A30 1.86803 -0.00015 -0.00178 -0.00193 -0.00371 1.86432 D1 -0.25317 -0.00004 0.00124 0.00048 0.00171 -0.25146 D2 2.88867 0.00000 0.00086 0.00162 0.00248 2.89115 D3 1.87304 0.00024 0.00234 0.00460 0.00693 1.87997 D4 -1.26831 0.00027 0.00196 0.00574 0.00770 -1.26061 D5 -2.38867 -0.00004 0.00026 0.00202 0.00229 -2.38639 D6 0.75316 0.00000 -0.00011 0.00316 0.00305 0.75622 D7 0.78026 0.00008 -0.00329 0.00155 -0.00174 0.77852 D8 -1.31597 -0.00012 -0.00393 -0.00211 -0.00605 -1.32202 D9 2.92162 -0.00003 -0.00166 -0.00152 -0.00318 2.91844 D10 -1.34080 0.00007 -0.00411 -0.00012 -0.00424 -1.34504 D11 2.84616 -0.00013 -0.00476 -0.00379 -0.00855 2.83761 D12 0.80056 -0.00005 -0.00249 -0.00319 -0.00568 0.79488 D13 2.90973 0.00016 -0.00237 0.00096 -0.00141 2.90832 D14 0.81351 -0.00004 -0.00302 -0.00271 -0.00572 0.80778 D15 -1.23209 0.00005 -0.00074 -0.00211 -0.00286 -1.23495 D16 -0.01627 0.00007 0.00007 -0.00226 -0.00219 -0.01846 D17 3.12367 0.00007 -0.00009 -0.00026 -0.00035 3.12332 D18 3.12507 0.00003 0.00045 -0.00343 -0.00298 3.12210 D19 -0.01817 0.00004 0.00030 -0.00144 -0.00114 -0.01931 D20 -0.25401 -0.00002 0.00105 0.00206 0.00311 -0.25090 D21 1.87229 0.00026 0.00216 0.00593 0.00809 1.88038 D22 -2.38936 -0.00001 0.00010 0.00326 0.00336 -2.38600 D23 2.88920 -0.00002 0.00120 0.00011 0.00131 2.89051 D24 -1.26769 0.00025 0.00231 0.00399 0.00630 -1.26139 D25 0.75385 -0.00002 0.00025 0.00131 0.00156 0.75541 D26 0.78105 0.00006 -0.00311 0.00005 -0.00306 0.77798 D27 2.92233 -0.00005 -0.00152 -0.00288 -0.00439 2.91794 D28 -1.31522 -0.00014 -0.00378 -0.00353 -0.00731 -1.32253 D29 -1.34028 0.00008 -0.00398 -0.00108 -0.00507 -1.34535 D30 0.80101 -0.00004 -0.00238 -0.00401 -0.00639 0.79461 D31 2.84664 -0.00012 -0.00465 -0.00467 -0.00931 2.83733 D32 2.91022 0.00017 -0.00225 0.00008 -0.00217 2.90805 D33 -1.23168 0.00005 -0.00065 -0.00285 -0.00350 -1.23518 D34 0.81396 -0.00003 -0.00291 -0.00350 -0.00641 0.80754 D35 -1.06762 -0.00004 0.00410 -0.00120 0.00291 -1.06472 D36 1.03027 0.00010 0.00468 0.00228 0.00696 1.03723 D37 3.08085 -0.00011 0.00254 -0.00019 0.00235 3.08319 D38 3.08093 -0.00011 0.00256 -0.00037 0.00220 3.08313 D39 -1.10436 0.00003 0.00314 0.00311 0.00625 -1.09811 D40 0.94622 -0.00018 0.00100 0.00064 0.00164 0.94785 D41 1.03031 0.00010 0.00469 0.00218 0.00687 1.03718 D42 3.12820 0.00024 0.00526 0.00566 0.01092 3.13913 D43 -1.10441 0.00003 0.00312 0.00319 0.00631 -1.09809 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.010041 0.001800 NO RMS Displacement 0.003010 0.001200 NO Predicted change in Energy=-1.533377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492316 0.046947 -0.112494 2 6 0 0.658013 1.303071 -0.054660 3 6 0 -0.658428 1.302862 0.054671 4 6 0 -1.492385 0.046471 0.112116 5 6 0 -0.694139 -1.186826 -0.319956 6 6 0 0.694533 -1.186497 0.319961 7 1 0 1.869706 -0.088141 -1.125793 8 1 0 2.370265 0.163621 0.518222 9 1 0 -1.869975 -0.088623 1.125326 10 1 0 -2.370228 0.162783 -0.518833 11 1 0 -1.234541 -2.091830 -0.057883 12 1 0 -0.588521 -1.185676 -1.402822 13 1 0 0.588929 -1.185111 1.402832 14 1 0 1.235273 -2.091359 0.058106 15 1 0 -1.185773 2.241673 0.107124 16 1 0 1.185005 2.242032 -0.107966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509057 0.000000 3 C 2.496190 1.320973 0.000000 4 C 2.993140 2.496211 1.509073 0.000000 5 C 2.519091 2.845748 2.517968 1.531308 0.000000 6 C 1.531294 2.517861 2.845661 2.519130 1.529020 7 H 1.089700 2.133307 3.117667 3.585274 2.903408 8 H 1.087295 2.135028 3.268904 3.885706 3.452074 9 H 3.585468 3.117676 2.133162 1.089688 2.162748 10 H 3.885585 3.268938 2.135168 1.087306 2.161081 11 H 3.465991 3.886789 3.445070 2.160490 1.086163 12 H 2.741202 3.092774 2.884787 2.151789 1.088006 13 H 2.151811 2.884459 3.092482 2.741279 2.148083 14 H 2.160446 3.445011 3.886753 3.466029 2.164196 15 H 3.469469 2.075258 1.078059 2.216517 3.489800 16 H 2.216496 1.078058 2.075268 3.469486 3.915761 6 7 8 9 10 6 C 0.000000 7 H 2.162781 0.000000 8 H 2.161066 1.736873 0.000000 9 H 2.903556 4.364946 4.290902 0.000000 10 H 3.452085 4.290501 4.852603 1.736869 0.000000 11 H 2.164190 3.845978 4.291105 2.411762 2.566231 12 H 2.148071 2.706327 3.776960 3.039273 2.402969 13 H 1.088009 3.039354 2.403076 2.706567 3.777065 14 H 1.086160 2.411846 2.566096 3.846099 4.291113 15 H 3.915763 4.035353 4.139168 2.633467 2.473164 16 H 3.489770 2.633343 2.473205 4.035575 4.139054 11 12 13 14 15 11 H 0.000000 12 H 1.745657 0.000000 13 H 2.506166 3.042710 0.000000 14 H 2.472536 2.506152 1.745661 0.000000 15 H 4.336918 3.792542 4.070783 4.963772 0.000000 16 H 4.963776 4.070777 3.792509 4.336863 2.380516 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 -1.492312 0.045792 0.112735 2 6 0 -0.658347 1.302130 0.054679 3 6 0 0.658070 1.302258 -0.054939 4 6 0 1.492339 0.046081 -0.112527 5 6 0 0.694507 -1.187409 0.319757 6 6 0 -0.694304 -1.187459 -0.319857 7 1 0 -1.869446 -0.089363 1.126120 8 1 0 -2.370429 0.162219 -0.517792 9 1 0 1.869744 -0.088947 -1.125815 10 1 0 2.370290 0.162640 0.518226 11 1 0 1.235086 -2.092281 0.057594 12 1 0 0.589126 -1.186253 1.402647 13 1 0 -0.588937 -1.186080 -1.402750 14 1 0 -1.234754 -2.092453 -0.057855 15 1 0 1.185162 2.241204 -0.107537 16 1 0 -1.185570 2.240956 0.108072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7534079 4.5810705 2.5680851 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5208783082 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= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000068 -0.000049 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19590561. 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) = -233.019654137 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0005 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 0.000178207 0.000054026 0.000085086 2 6 0.000014782 0.000014299 -0.000018766 3 6 -0.000025860 0.000010502 -0.000098331 4 6 -0.000171746 0.000046446 -0.000011377 5 6 -0.000161874 -0.000084900 0.000104248 6 6 0.000167161 -0.000094843 -0.000113553 7 1 -0.000048254 -0.000068276 0.000047695 8 1 0.000026115 0.000029265 0.000025340 9 1 0.000029151 -0.000085017 -0.000041795 10 1 -0.000009235 0.000047342 -0.000023371 11 1 -0.000070654 0.000006136 0.000000171 12 1 0.000007399 0.000092526 0.000117474 13 1 -0.000003655 0.000096077 -0.000120397 14 1 0.000066332 -0.000000205 -0.000000088 15 1 -0.000000819 -0.000033343 0.000034918 16 1 0.000002952 -0.000030034 0.000012745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178207 RMS 0.000073904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206802 RMS 0.000051010 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-05 DEPred=-1.53D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 7.6219D-01 1.0708D-01 Trust test= 8.44D-01 RLast= 3.57D-02 DXMaxT set to 4.53D-01 ITU= 1 1 0 Eigenvalues --- 0.00429 0.00487 0.01189 0.01298 0.01814 Eigenvalues --- 0.03003 0.03014 0.04053 0.04110 0.04836 Eigenvalues --- 0.05195 0.05683 0.06061 0.07429 0.07965 Eigenvalues --- 0.08094 0.09287 0.09312 0.09431 0.12069 Eigenvalues --- 0.12172 0.15729 0.16000 0.18634 0.19316 Eigenvalues --- 0.21976 0.27330 0.27602 0.27916 0.30175 Eigenvalues --- 0.30206 0.34867 0.35086 0.35198 0.35324 Eigenvalues --- 0.35353 0.35421 0.35482 0.35821 0.36590 Eigenvalues --- 0.37179 0.60031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.73501477D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86765 0.13235 Iteration 1 RMS(Cart)= 0.00063121 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85170 0.00004 0.00018 -0.00008 0.00010 2.85180 R2 2.89373 -0.00001 0.00017 -0.00013 0.00004 2.89376 R3 2.05923 -0.00005 -0.00018 0.00008 -0.00010 2.05913 R4 2.05469 0.00004 -0.00009 0.00020 0.00011 2.05480 R5 2.49628 0.00011 -0.00004 0.00016 0.00012 2.49639 R6 2.03723 -0.00003 0.00008 -0.00019 -0.00011 2.03712 R7 2.85173 0.00003 0.00017 -0.00011 0.00006 2.85179 R8 2.03724 -0.00003 0.00008 -0.00019 -0.00011 2.03712 R9 2.89375 -0.00001 0.00016 -0.00016 0.00000 2.89376 R10 2.05921 -0.00004 -0.00017 0.00011 -0.00007 2.05914 R11 2.05471 0.00003 -0.00010 0.00017 0.00008 2.05479 R12 2.88943 0.00021 0.00047 0.00027 0.00073 2.89016 R13 2.05255 0.00003 -0.00006 0.00014 0.00008 2.05262 R14 2.05603 -0.00012 -0.00022 -0.00003 -0.00025 2.05578 R15 2.05604 -0.00012 -0.00022 -0.00004 -0.00026 2.05578 R16 2.05254 0.00003 -0.00006 0.00014 0.00008 2.05263 A1 1.95156 -0.00007 -0.00010 0.00001 -0.00009 1.95146 A2 1.90742 0.00004 0.00009 0.00013 0.00022 1.90764 A3 1.91226 0.00003 -0.00006 0.00008 0.00002 1.91228 A4 1.92110 -0.00005 -0.00054 -0.00002 -0.00056 1.92055 A5 1.92121 0.00005 0.00015 0.00012 0.00027 1.92148 A6 1.84737 0.00001 0.00050 -0.00035 0.00015 1.84752 A7 2.15797 0.00005 0.00006 0.00030 0.00036 2.15832 A8 2.04074 -0.00004 -0.00030 0.00007 -0.00023 2.04051 A9 2.08448 -0.00001 0.00024 -0.00037 -0.00013 2.08435 A10 2.15798 0.00005 0.00005 0.00029 0.00034 2.15831 A11 2.08446 -0.00001 0.00024 -0.00035 -0.00010 2.08436 A12 2.04075 -0.00005 -0.00030 0.00006 -0.00024 2.04051 A13 1.95165 -0.00008 -0.00013 -0.00010 -0.00023 1.95142 A14 1.90721 0.00007 0.00015 0.00035 0.00051 1.90772 A15 1.91242 0.00001 -0.00011 -0.00010 -0.00021 1.91221 A16 1.92105 -0.00005 -0.00054 0.00005 -0.00048 1.92057 A17 1.92121 0.00006 0.00016 0.00013 0.00028 1.92149 A18 1.84737 0.00000 0.00050 -0.00034 0.00016 1.84753 A19 1.93390 0.00006 -0.00015 0.00083 0.00067 1.93457 A20 1.92157 -0.00006 -0.00016 0.00006 -0.00010 1.92147 A21 1.90771 -0.00004 -0.00021 -0.00069 -0.00090 1.90681 A22 1.92950 0.00007 0.00030 0.00030 0.00060 1.93011 A23 1.90538 -0.00006 -0.00027 -0.00026 -0.00052 1.90485 A24 1.86431 0.00003 0.00049 -0.00030 0.00020 1.86451 A25 1.93387 0.00006 -0.00014 0.00087 0.00073 1.93459 A26 1.90776 -0.00005 -0.00022 -0.00075 -0.00097 1.90679 A27 1.92153 -0.00006 -0.00015 0.00011 -0.00004 1.92149 A28 1.90539 -0.00006 -0.00028 -0.00027 -0.00055 1.90484 A29 1.92951 0.00006 0.00031 0.00029 0.00059 1.93011 A30 1.86432 0.00003 0.00049 -0.00031 0.00019 1.86451 D1 -0.25146 0.00003 -0.00023 0.00115 0.00093 -0.25053 D2 2.89115 0.00002 -0.00033 0.00054 0.00021 2.89137 D3 1.87997 -0.00005 -0.00092 0.00123 0.00031 1.88028 D4 -1.26061 -0.00005 -0.00102 0.00062 -0.00040 -1.26101 D5 -2.38639 0.00000 -0.00030 0.00093 0.00063 -2.38576 D6 0.75622 -0.00001 -0.00040 0.00032 -0.00008 0.75614 D7 0.77852 -0.00009 0.00023 -0.00203 -0.00180 0.77672 D8 -1.32202 -0.00002 0.00080 -0.00175 -0.00095 -1.32297 D9 2.91844 -0.00001 0.00042 -0.00101 -0.00058 2.91785 D10 -1.34504 -0.00006 0.00056 -0.00220 -0.00164 -1.34668 D11 2.83761 0.00000 0.00113 -0.00192 -0.00079 2.83682 D12 0.79488 0.00002 0.00075 -0.00117 -0.00042 0.79446 D13 2.90832 -0.00007 0.00019 -0.00184 -0.00165 2.90667 D14 0.80778 0.00000 0.00076 -0.00156 -0.00080 0.80698 D15 -1.23495 0.00002 0.00038 -0.00081 -0.00043 -1.23538 D16 -0.01846 0.00000 0.00029 -0.00035 -0.00006 -0.01852 D17 3.12332 -0.00003 0.00005 -0.00108 -0.00104 3.12228 D18 3.12210 0.00001 0.00039 0.00027 0.00066 3.12276 D19 -0.01931 -0.00002 0.00015 -0.00046 -0.00031 -0.01962 D20 -0.25090 0.00001 -0.00041 0.00051 0.00010 -0.25081 D21 1.88038 -0.00006 -0.00107 0.00075 -0.00032 1.88007 D22 -2.38600 -0.00002 -0.00044 0.00049 0.00004 -2.38596 D23 2.89051 0.00004 -0.00017 0.00122 0.00104 2.89156 D24 -1.26139 -0.00004 -0.00083 0.00147 0.00063 -1.26076 D25 0.75541 0.00001 -0.00021 0.00120 0.00099 0.75640 D26 0.77798 -0.00007 0.00041 -0.00141 -0.00101 0.77698 D27 2.91794 0.00001 0.00058 -0.00043 0.00015 2.91809 D28 -1.32253 -0.00001 0.00097 -0.00117 -0.00020 -1.32273 D29 -1.34535 -0.00007 0.00067 -0.00183 -0.00116 -1.34651 D30 0.79461 0.00002 0.00085 -0.00085 -0.00001 0.79461 D31 2.83733 0.00000 0.00123 -0.00159 -0.00035 2.83698 D32 2.90805 -0.00007 0.00029 -0.00152 -0.00123 2.90682 D33 -1.23518 0.00001 0.00046 -0.00054 -0.00008 -1.23526 D34 0.80754 -0.00001 0.00085 -0.00128 -0.00043 0.80711 D35 -1.06472 0.00003 -0.00038 0.00195 0.00157 -1.06315 D36 1.03723 -0.00002 -0.00092 0.00139 0.00047 1.03769 D37 3.08319 0.00002 -0.00031 0.00102 0.00071 3.08390 D38 3.08313 0.00002 -0.00029 0.00110 0.00081 3.08394 D39 -1.09811 -0.00003 -0.00083 0.00054 -0.00029 -1.09840 D40 0.94785 0.00001 -0.00022 0.00017 -0.00005 0.94781 D41 1.03718 -0.00002 -0.00091 0.00144 0.00053 1.03772 D42 3.13913 -0.00008 -0.00145 0.00088 -0.00057 3.13856 D43 -1.09809 -0.00003 -0.00084 0.00051 -0.00032 -1.09841 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-8.460251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492840 0.047047 -0.112259 2 6 0 0.658007 1.302908 -0.054974 3 6 0 -0.658507 1.302692 0.054219 4 6 0 -1.492870 0.046553 0.112034 5 6 0 -0.694627 -1.186960 -0.319433 6 6 0 0.694994 -1.186678 0.319350 7 1 0 1.870748 -0.088294 -1.125273 8 1 0 2.370402 0.164043 0.519035 9 1 0 -1.870589 -0.088693 1.125138 10 1 0 -2.370554 0.163102 -0.519162 11 1 0 -1.235327 -2.091802 -0.057248 12 1 0 -0.589466 -1.185467 -1.402210 13 1 0 0.589820 -1.185054 1.402125 14 1 0 1.235991 -2.091387 0.057315 15 1 0 -1.185687 2.241498 0.107199 16 1 0 1.184876 2.241891 -0.107905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509110 0.000000 3 C 2.496528 1.321034 0.000000 4 C 2.994122 2.496516 1.509103 0.000000 5 C 2.520061 2.845874 2.517795 1.531310 0.000000 6 C 1.531314 2.517841 2.845914 2.520037 1.529409 7 H 1.089647 2.133477 3.118200 3.586507 2.904754 8 H 1.087352 2.135133 3.269077 3.886427 3.452917 9 H 3.586395 3.118175 2.133533 1.089653 2.162374 10 H 3.886496 3.269069 2.135074 1.087346 2.161317 11 H 3.467073 3.887000 3.444958 2.160450 1.086202 12 H 2.742091 3.092449 2.883902 2.151034 1.087873 13 H 2.151017 2.884049 3.092580 2.742040 2.147922 14 H 2.160469 3.444983 3.887018 3.467054 2.164997 15 H 3.469623 2.075201 1.077999 2.216341 3.489625 16 H 2.216349 1.078000 2.075196 3.469612 3.915904 6 7 8 9 10 6 C 0.000000 7 H 2.162356 0.000000 8 H 2.161322 1.736974 0.000000 9 H 2.904665 4.365999 4.291531 0.000000 10 H 3.452911 4.291761 4.853299 1.736977 0.000000 11 H 2.164998 3.847392 4.292111 2.411231 2.566455 12 H 2.147931 2.707976 3.777985 3.038367 2.402226 13 H 1.087871 3.038322 2.402161 2.707829 3.777920 14 H 1.086204 2.411185 2.566522 3.847319 4.292110 15 H 3.915911 4.035928 4.138984 2.633454 2.473049 16 H 3.489645 2.633481 2.473051 4.035825 4.139032 11 12 13 14 15 11 H 0.000000 12 H 1.745709 0.000000 13 H 2.506616 3.042204 0.000000 14 H 2.473972 2.506630 1.745707 0.000000 15 H 4.336703 3.791819 4.070689 4.963961 0.000000 16 H 4.963955 4.070664 3.791864 4.336728 2.380302 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 -1.492833 0.046144 0.112483 2 6 0 -0.658179 1.302107 0.054825 3 6 0 0.658306 1.302050 -0.054712 4 6 0 1.492818 0.046012 -0.112590 5 6 0 0.694849 -1.187552 0.319239 6 6 0 -0.694939 -1.187531 -0.319182 7 1 0 -1.870459 -0.089121 1.125613 8 1 0 -2.370575 0.162947 -0.518596 9 1 0 1.870290 -0.089310 -1.125775 10 1 0 2.370652 0.162754 0.518363 11 1 0 1.235599 -2.092355 0.057025 12 1 0 0.589970 -1.185938 1.402043 13 1 0 -0.590048 -1.186026 -1.401984 14 1 0 -1.235749 -2.092277 -0.056893 15 1 0 1.185349 2.240918 -0.107947 16 1 0 -1.185157 2.241028 0.107776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7541583 4.5788723 2.5672467 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5034469668 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= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Diels-Alder\JS_cyclohexene_product_optd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000036 0.000066 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19590561. 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) = -233.019654846 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0005 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 0.000019551 0.000014029 -0.000071947 2 6 -0.000014101 -0.000029361 0.000023304 3 6 0.000019448 -0.000028369 0.000022953 4 6 -0.000021884 0.000016913 0.000041226 5 6 0.000016447 -0.000022640 -0.000063771 6 6 -0.000018571 -0.000019464 0.000069849 7 1 -0.000005045 0.000005660 0.000007228 8 1 -0.000027035 -0.000002758 0.000006278 9 1 0.000012658 0.000011468 -0.000010340 10 1 0.000019339 -0.000010099 -0.000007461 11 1 0.000024469 0.000010302 0.000015024 12 1 0.000008160 0.000004446 0.000002531 13 1 -0.000010147 0.000002104 -0.000001126 14 1 -0.000022598 0.000013321 -0.000015188 15 1 -0.000012607 0.000017994 -0.000009597 16 1 0.000011917 0.000016453 -0.000008963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071947 RMS 0.000023683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036843 RMS 0.000010230 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.09D-07 DEPred=-8.46D-07 R= 8.38D-01 Trust test= 8.38D-01 RLast= 5.71D-03 DXMaxT set to 4.53D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00429 0.00501 0.01168 0.01320 0.01810 Eigenvalues --- 0.02974 0.03020 0.04108 0.04514 0.04837 Eigenvalues --- 0.05208 0.05684 0.05982 0.07465 0.07971 Eigenvalues --- 0.08324 0.09263 0.09292 0.09450 0.12094 Eigenvalues --- 0.12328 0.15733 0.16001 0.18641 0.19350 Eigenvalues --- 0.21978 0.27379 0.27603 0.28412 0.30204 Eigenvalues --- 0.30371 0.34852 0.35086 0.35209 0.35323 Eigenvalues --- 0.35353 0.35395 0.35482 0.36029 0.36591 Eigenvalues --- 0.37093 0.60139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.49604979D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79245 0.17869 0.02886 Iteration 1 RMS(Cart)= 0.00017964 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85180 -0.00002 0.00002 -0.00005 -0.00003 2.85177 R2 2.89376 0.00001 0.00003 0.00000 0.00003 2.89380 R3 2.05913 -0.00001 -0.00002 -0.00002 -0.00003 2.05910 R4 2.05480 -0.00002 -0.00004 0.00000 -0.00004 2.05475 R5 2.49639 -0.00002 -0.00003 0.00002 -0.00001 2.49638 R6 2.03712 0.00002 0.00004 0.00001 0.00005 2.03717 R7 2.85179 -0.00001 0.00003 -0.00004 -0.00001 2.85178 R8 2.03712 0.00002 0.00004 0.00001 0.00005 2.03717 R9 2.89376 0.00001 0.00003 0.00001 0.00004 2.89380 R10 2.05914 -0.00002 -0.00002 -0.00002 -0.00005 2.05910 R11 2.05479 -0.00001 -0.00004 0.00001 -0.00003 2.05475 R12 2.89016 -0.00004 -0.00005 -0.00004 -0.00009 2.89007 R13 2.05262 -0.00002 -0.00003 -0.00001 -0.00004 2.05259 R14 2.05578 0.00000 0.00000 -0.00003 -0.00002 2.05576 R15 2.05578 0.00000 0.00001 -0.00002 -0.00002 2.05576 R16 2.05263 -0.00002 -0.00003 -0.00001 -0.00004 2.05258 A1 1.95146 0.00000 0.00000 -0.00010 -0.00010 1.95136 A2 1.90764 0.00000 -0.00003 0.00012 0.00009 1.90773 A3 1.91228 -0.00001 -0.00002 -0.00008 -0.00009 1.91218 A4 1.92055 0.00001 0.00000 0.00008 0.00008 1.92063 A5 1.92148 -0.00001 -0.00002 -0.00008 -0.00010 1.92138 A6 1.84752 0.00001 0.00008 0.00006 0.00014 1.84766 A7 2.15832 0.00000 -0.00006 0.00004 -0.00002 2.15830 A8 2.04051 0.00000 -0.00002 0.00000 -0.00002 2.04049 A9 2.08435 0.00000 0.00008 -0.00004 0.00004 2.08439 A10 2.15831 0.00000 -0.00006 0.00005 -0.00001 2.15830 A11 2.08436 0.00000 0.00007 -0.00005 0.00003 2.08439 A12 2.04051 0.00000 -0.00002 0.00000 -0.00002 2.04049 A13 1.95142 0.00000 0.00002 -0.00007 -0.00005 1.95137 A14 1.90772 -0.00001 -0.00007 0.00007 -0.00001 1.90771 A15 1.91221 0.00000 0.00002 -0.00003 -0.00001 1.91220 A16 1.92057 0.00001 -0.00002 0.00006 0.00005 1.92062 A17 1.92149 -0.00001 -0.00002 -0.00008 -0.00010 1.92139 A18 1.84753 0.00001 0.00008 0.00006 0.00013 1.84766 A19 1.93457 -0.00001 -0.00017 0.00004 -0.00013 1.93444 A20 1.92147 0.00001 -0.00001 0.00004 0.00002 1.92149 A21 1.90681 0.00001 0.00014 -0.00007 0.00007 1.90689 A22 1.93011 -0.00002 -0.00006 -0.00007 -0.00013 1.92998 A23 1.90485 0.00000 0.00005 -0.00004 0.00001 1.90487 A24 1.86451 0.00001 0.00007 0.00009 0.00016 1.86467 A25 1.93459 -0.00001 -0.00018 0.00002 -0.00016 1.93444 A26 1.90679 0.00001 0.00015 -0.00004 0.00011 1.90690 A27 1.92149 0.00001 -0.00002 0.00002 0.00000 1.92149 A28 1.90484 0.00000 0.00005 -0.00003 0.00002 1.90487 A29 1.93011 -0.00001 -0.00006 -0.00007 -0.00012 1.92998 A30 1.86451 0.00001 0.00007 0.00010 0.00017 1.86467 D1 -0.25053 -0.00001 -0.00024 0.00003 -0.00022 -0.25075 D2 2.89137 0.00000 -0.00012 0.00011 -0.00001 2.89136 D3 1.88028 0.00000 -0.00027 0.00015 -0.00012 1.88017 D4 -1.26101 0.00001 -0.00014 0.00023 0.00009 -1.26091 D5 -2.38576 0.00001 -0.00020 0.00024 0.00005 -2.38571 D6 0.75614 0.00001 -0.00007 0.00033 0.00026 0.75639 D7 0.77672 0.00002 0.00042 0.00006 0.00049 0.77720 D8 -1.32297 0.00001 0.00037 0.00011 0.00049 -1.32248 D9 2.91785 0.00000 0.00021 0.00001 0.00022 2.91808 D10 -1.34668 0.00001 0.00046 -0.00008 0.00038 -1.34629 D11 2.83682 0.00001 0.00041 -0.00003 0.00038 2.83720 D12 0.79446 -0.00001 0.00025 -0.00013 0.00012 0.79458 D13 2.90667 0.00001 0.00038 -0.00016 0.00023 2.90690 D14 0.80698 0.00000 0.00033 -0.00010 0.00023 0.80721 D15 -1.23538 -0.00002 0.00017 -0.00021 -0.00004 -1.23541 D16 -0.01852 0.00000 0.00008 -0.00016 -0.00008 -0.01861 D17 3.12228 0.00001 0.00023 0.00006 0.00029 3.12257 D18 3.12276 0.00000 -0.00005 -0.00025 -0.00030 3.12246 D19 -0.01962 0.00000 0.00010 -0.00002 0.00008 -0.01955 D20 -0.25081 0.00000 -0.00011 0.00021 0.00010 -0.25070 D21 1.88007 0.00001 -0.00017 0.00030 0.00013 1.88019 D22 -2.38596 0.00001 -0.00011 0.00038 0.00028 -2.38569 D23 2.89156 -0.00001 -0.00025 0.00000 -0.00026 2.89130 D24 -1.26076 0.00000 -0.00031 0.00008 -0.00024 -1.26099 D25 0.75640 0.00001 -0.00025 0.00016 -0.00009 0.75631 D26 0.77698 0.00001 0.00030 -0.00011 0.00018 0.77716 D27 2.91809 -0.00001 0.00010 -0.00015 -0.00005 2.91804 D28 -1.32273 0.00001 0.00025 -0.00005 0.00020 -1.32252 D29 -1.34651 0.00001 0.00039 -0.00020 0.00019 -1.34632 D30 0.79461 -0.00001 0.00019 -0.00023 -0.00004 0.79456 D31 2.83698 0.00001 0.00034 -0.00013 0.00021 2.83719 D32 2.90682 0.00001 0.00032 -0.00026 0.00006 2.90688 D33 -1.23526 -0.00001 0.00012 -0.00029 -0.00017 -1.23543 D34 0.80711 0.00000 0.00027 -0.00019 0.00008 0.80720 D35 -1.06315 -0.00001 -0.00041 -0.00007 -0.00048 -1.06363 D36 1.03769 0.00000 -0.00030 -0.00013 -0.00043 1.03726 D37 3.08390 0.00000 -0.00021 -0.00007 -0.00028 3.08362 D38 3.08394 -0.00001 -0.00023 -0.00010 -0.00033 3.08361 D39 -1.09840 0.00000 -0.00012 -0.00016 -0.00028 -1.09868 D40 0.94781 0.00000 -0.00004 -0.00010 -0.00013 0.94768 D41 1.03772 -0.00001 -0.00031 -0.00015 -0.00046 1.03726 D42 3.13856 0.00000 -0.00020 -0.00021 -0.00041 3.13815 D43 -1.09841 0.00000 -0.00012 -0.00015 -0.00026 -1.09868 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-4.447776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5091 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5313 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0874 -DE/DX = 0.0 ! ! R5 R(2,3) 1.321 -DE/DX = 0.0 ! ! R6 R(2,16) 1.078 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5091 -DE/DX = 0.0 ! ! R8 R(3,15) 1.078 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5313 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0873 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5294 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0862 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0879 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0879 -DE/DX = 0.0 ! ! R16 R(6,14) 1.0862 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8105 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2997 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.5655 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0392 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.0929 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.8553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.6628 -DE/DX = 0.0 ! ! A8 A(1,2,16) 116.9128 -DE/DX = 0.0 ! ! A9 A(3,2,16) 119.4244 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.6623 -DE/DX = 0.0 ! ! A11 A(2,3,15) 119.4249 -DE/DX = 0.0 ! ! A12 A(4,3,15) 116.9127 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.808 -DE/DX = 0.0 ! ! A14 A(3,4,9) 109.3044 -DE/DX = 0.0 ! ! A15 A(3,4,10) 109.5617 -DE/DX = 0.0 ! ! A16 A(5,4,9) 110.0406 -DE/DX = 0.0 ! ! A17 A(5,4,10) 110.0932 -DE/DX = 0.0 ! ! A18 A(9,4,10) 105.8556 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.8427 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.0922 -DE/DX = 0.0 ! ! A21 A(4,5,12) 109.2523 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.587 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.14 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.8286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8441 -DE/DX = 0.0 ! ! A26 A(1,6,13) 109.2508 -DE/DX = 0.0 ! ! A27 A(1,6,14) 110.0933 -DE/DX = 0.0 ! ! A28 A(5,6,13) 109.1394 -DE/DX = 0.0 ! ! A29 A(5,6,14) 110.5869 -DE/DX = 0.0 ! ! A30 A(13,6,14) 106.8284 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -14.3543 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 165.6631 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 107.7322 -DE/DX = 0.0 ! ! D4 D(7,1,2,16) -72.2504 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -136.6938 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) 43.3236 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 44.5025 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -75.8007 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 167.1807 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -77.1589 -DE/DX = 0.0 ! ! D11 D(7,1,6,13) 162.5379 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 45.5193 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 166.5399 -DE/DX = 0.0 ! ! D14 D(8,1,6,13) 46.2367 -DE/DX = 0.0 ! ! D15 D(8,1,6,14) -70.7819 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -1.0613 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) 178.8936 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) 178.9209 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) -1.1243 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -14.3701 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 107.7198 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -136.7055 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 165.674 -DE/DX = 0.0 ! ! D24 D(15,3,4,9) -72.2361 -DE/DX = 0.0 ! ! D25 D(15,3,4,10) 43.3386 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 44.5175 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.1942 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) -75.7866 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -77.1492 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 45.5275 -DE/DX = 0.0 ! ! D31 D(9,4,5,12) 162.5467 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 166.5484 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -70.775 -DE/DX = 0.0 ! ! D34 D(10,4,5,12) 46.2443 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -60.9141 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 59.4553 -DE/DX = 0.0 ! ! D37 D(4,5,6,14) 176.6945 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 176.6968 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) -62.9338 -DE/DX = 0.0 ! ! D40 D(11,5,6,14) 54.3055 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) 59.4568 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) 179.8262 -DE/DX = 0.0 ! ! D43 D(12,5,6,14) -62.9345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492840 0.047047 -0.112259 2 6 0 0.658007 1.302908 -0.054974 3 6 0 -0.658507 1.302692 0.054219 4 6 0 -1.492870 0.046553 0.112034 5 6 0 -0.694627 -1.186960 -0.319433 6 6 0 0.694994 -1.186678 0.319350 7 1 0 1.870748 -0.088294 -1.125273 8 1 0 2.370402 0.164043 0.519035 9 1 0 -1.870589 -0.088693 1.125138 10 1 0 -2.370554 0.163102 -0.519162 11 1 0 -1.235327 -2.091802 -0.057248 12 1 0 -0.589466 -1.185467 -1.402210 13 1 0 0.589820 -1.185054 1.402125 14 1 0 1.235991 -2.091387 0.057315 15 1 0 -1.185687 2.241498 0.107199 16 1 0 1.184876 2.241891 -0.107905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509110 0.000000 3 C 2.496528 1.321034 0.000000 4 C 2.994122 2.496516 1.509103 0.000000 5 C 2.520061 2.845874 2.517795 1.531310 0.000000 6 C 1.531314 2.517841 2.845914 2.520037 1.529409 7 H 1.089647 2.133477 3.118200 3.586507 2.904754 8 H 1.087352 2.135133 3.269077 3.886427 3.452917 9 H 3.586395 3.118175 2.133533 1.089653 2.162374 10 H 3.886496 3.269069 2.135074 1.087346 2.161317 11 H 3.467073 3.887000 3.444958 2.160450 1.086202 12 H 2.742091 3.092449 2.883902 2.151034 1.087873 13 H 2.151017 2.884049 3.092580 2.742040 2.147922 14 H 2.160469 3.444983 3.887018 3.467054 2.164997 15 H 3.469623 2.075201 1.077999 2.216341 3.489625 16 H 2.216349 1.078000 2.075196 3.469612 3.915904 6 7 8 9 10 6 C 0.000000 7 H 2.162356 0.000000 8 H 2.161322 1.736974 0.000000 9 H 2.904665 4.365999 4.291531 0.000000 10 H 3.452911 4.291761 4.853299 1.736977 0.000000 11 H 2.164998 3.847392 4.292111 2.411231 2.566455 12 H 2.147931 2.707976 3.777985 3.038367 2.402226 13 H 1.087871 3.038322 2.402161 2.707829 3.777920 14 H 1.086204 2.411185 2.566522 3.847319 4.292110 15 H 3.915911 4.035928 4.138984 2.633454 2.473049 16 H 3.489645 2.633481 2.473051 4.035825 4.139032 11 12 13 14 15 11 H 0.000000 12 H 1.745709 0.000000 13 H 2.506616 3.042204 0.000000 14 H 2.473972 2.506630 1.745707 0.000000 15 H 4.336703 3.791819 4.070689 4.963961 0.000000 16 H 4.963955 4.070664 3.791864 4.336728 2.380302 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 -1.492833 0.046144 0.112483 2 6 0 -0.658179 1.302107 0.054825 3 6 0 0.658306 1.302050 -0.054712 4 6 0 1.492818 0.046012 -0.112590 5 6 0 0.694849 -1.187552 0.319239 6 6 0 -0.694939 -1.187531 -0.319182 7 1 0 -1.870459 -0.089121 1.125613 8 1 0 -2.370575 0.162947 -0.518596 9 1 0 1.870290 -0.089310 -1.125775 10 1 0 2.370652 0.162754 0.518363 11 1 0 1.235599 -2.092355 0.057025 12 1 0 0.589970 -1.185938 1.402043 13 1 0 -0.590048 -1.186026 -1.401984 14 1 0 -1.235749 -2.092277 -0.056893 15 1 0 1.185349 2.240918 -0.107947 16 1 0 -1.185157 2.241028 0.107776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7541583 4.5788723 2.5672467 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.21712 -11.21707 -11.21592 -11.21420 -11.21361 Alpha occ. eigenvalues -- -11.21302 -1.11628 -1.00389 -0.99932 -0.84521 Alpha occ. eigenvalues -- -0.81417 -0.69714 -0.66554 -0.61274 -0.58280 Alpha occ. eigenvalues -- -0.56451 -0.53492 -0.52766 -0.52160 -0.46353 Alpha occ. eigenvalues -- -0.44825 -0.43243 -0.33946 Alpha virt. eigenvalues -- 0.19565 0.23482 0.27854 0.28416 0.28964 Alpha virt. eigenvalues -- 0.31880 0.32013 0.32916 0.34095 0.35201 Alpha virt. eigenvalues -- 0.36114 0.40811 0.41410 0.43816 0.44579 Alpha virt. eigenvalues -- 0.52320 0.62806 0.69351 0.73658 0.74627 Alpha virt. eigenvalues -- 0.76729 0.79244 0.81835 0.86132 0.88517 Alpha virt. eigenvalues -- 0.90289 0.93630 0.94036 0.96128 1.00511 Alpha virt. eigenvalues -- 1.04167 1.04961 1.11860 1.13456 1.14439 Alpha virt. eigenvalues -- 1.15065 1.17527 1.18274 1.19332 1.21113 Alpha virt. eigenvalues -- 1.22692 1.24063 1.25417 1.25446 1.32791 Alpha virt. eigenvalues -- 1.36957 1.45032 1.53702 1.69410 1.70803 Alpha virt. eigenvalues -- 1.73680 1.80424 1.91292 1.91502 1.96990 Alpha virt. eigenvalues -- 2.03428 2.12032 2.16013 2.21810 2.23566 Alpha virt. eigenvalues -- 2.25862 2.28998 2.29336 2.35949 2.43126 Alpha virt. eigenvalues -- 2.47818 2.51643 2.51678 2.63397 2.69467 Alpha virt. eigenvalues -- 2.71389 2.75202 2.76369 2.83268 2.88031 Alpha virt. eigenvalues -- 2.92875 2.93424 3.04024 3.05587 3.26510 Alpha virt. eigenvalues -- 3.40519 4.56191 4.63565 4.65696 4.84696 Alpha virt. eigenvalues -- 4.91618 5.02541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082124 0.341170 -0.047526 -0.012459 -0.054312 0.340527 2 C 0.341170 4.977853 0.684563 -0.047527 -0.002695 -0.051281 3 C -0.047526 0.684563 4.977858 0.341172 -0.051291 -0.002695 4 C -0.012459 -0.047527 0.341172 5.082122 0.340534 -0.054317 5 C -0.054312 -0.002695 -0.051291 0.340534 5.096975 0.337895 6 C 0.340527 -0.051281 -0.002695 -0.054317 0.337895 5.096980 7 H 0.391657 -0.041197 -0.002352 0.001148 -0.004260 -0.034474 8 H 0.405125 -0.041736 0.001653 -0.000306 0.005135 -0.039303 9 H 0.001148 -0.002355 -0.041185 0.391656 -0.034469 -0.004262 10 H -0.000306 0.001656 -0.041748 0.405129 -0.039305 0.005136 11 H 0.004771 -0.000506 0.004967 -0.040457 0.406376 -0.039225 12 H -0.002800 0.000994 -0.001211 -0.042325 0.400274 -0.045318 13 H -0.042327 -0.001211 0.000995 -0.002802 -0.045318 0.400272 14 H -0.040453 0.004966 -0.000506 0.004771 -0.039224 0.406375 15 H 0.003421 -0.036068 0.394353 -0.038883 0.003159 -0.000092 16 H -0.038881 0.394352 -0.036067 0.003421 -0.000091 0.003159 7 8 9 10 11 12 1 C 0.391657 0.405125 0.001148 -0.000306 0.004771 -0.002800 2 C -0.041197 -0.041736 -0.002355 0.001656 -0.000506 0.000994 3 C -0.002352 0.001653 -0.041185 -0.041748 0.004967 -0.001211 4 C 0.001148 -0.000306 0.391656 0.405129 -0.040457 -0.042325 5 C -0.004260 0.005135 -0.034469 -0.039305 0.406376 0.400274 6 C -0.034474 -0.039303 -0.004262 0.005136 -0.039225 -0.045318 7 H 0.553096 -0.032909 -0.000052 0.000056 -0.000163 0.001886 8 H -0.032909 0.543738 0.000056 -0.000001 -0.000066 0.000017 9 H -0.000052 0.000056 0.553079 -0.032910 -0.003379 0.004394 10 H 0.000056 -0.000001 -0.032910 0.543752 -0.001824 -0.004238 11 H -0.000163 -0.000066 -0.003379 -0.001824 0.542149 -0.028973 12 H 0.001886 0.000017 0.004394 -0.004238 -0.028973 0.555476 13 H 0.004394 -0.004239 0.001887 0.000017 -0.002667 0.004748 14 H -0.003380 -0.001822 -0.000163 -0.000066 -0.003026 -0.002667 15 H -0.000146 -0.000107 0.000446 -0.002421 -0.000060 -0.000112 16 H 0.000445 -0.002419 -0.000146 -0.000107 0.000007 -0.000066 13 14 15 16 1 C -0.042327 -0.040453 0.003421 -0.038881 2 C -0.001211 0.004966 -0.036068 0.394352 3 C 0.000995 -0.000506 0.394353 -0.036067 4 C -0.002802 0.004771 -0.038883 0.003421 5 C -0.045318 -0.039224 0.003159 -0.000091 6 C 0.400272 0.406375 -0.000092 0.003159 7 H 0.004394 -0.003380 -0.000146 0.000445 8 H -0.004239 -0.001822 -0.000107 -0.002419 9 H 0.001887 -0.000163 0.000446 -0.000146 10 H 0.000017 -0.000066 -0.002421 -0.000107 11 H -0.002667 -0.003026 -0.000060 0.000007 12 H 0.004748 -0.002667 -0.000112 -0.000066 13 H 0.555486 -0.028974 -0.000066 -0.000112 14 H -0.028974 0.542145 0.000007 -0.000060 15 H -0.000066 0.000007 0.504777 -0.004018 16 H -0.000112 -0.000060 -0.004018 0.504774 Mulliken charges: 1 1 C -0.330880 2 C -0.180979 3 C -0.180980 4 C -0.330877 5 C -0.319383 6 C -0.319379 7 H 0.166250 8 H 0.167185 9 H 0.166254 10 H 0.167180 11 H 0.162076 12 H 0.159921 13 H 0.159916 14 H 0.162078 15 H 0.175807 16 H 0.175809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002555 2 C -0.005169 3 C -0.005172 4 C 0.002557 5 C 0.002614 6 C 0.002616 Electronic spatial extent (au): = 549.4636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1893 Z= -0.0003 Tot= 0.1893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2277 YY= -38.0740 ZZ= -39.5651 XY= -0.0001 XZ= -0.2499 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0612 YY= 0.2149 ZZ= -1.2762 XY= -0.0001 XZ= -0.2499 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 2.5612 ZZZ= -0.0008 XYY= -0.0002 XXY= 1.8308 XXZ= -0.0008 XZZ= -0.0001 YZZ= -2.4432 YYZ= -0.0012 XYZ= 0.2632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -346.0680 YYYY= -318.3822 ZZZZ= -78.5649 XXXY= 0.0006 XXXZ= 2.5183 YYYX= -0.0005 YYYZ= -0.0033 ZZZX= -1.2456 ZZZY= -0.0008 XXYY= -108.0797 XXZZ= -69.9393 YYZZ= -73.4268 XXYZ= -0.0010 YYXZ= -1.8532 ZZXY= -0.0003 N-N= 2.375034469668D+02 E-N=-1.017032079288D+03 KE= 2.329066446469D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|6-31G(d)|C6H10|JS4211|27-Nov-2 013|0||# opt hf/6-31g(d) geom=connectivity||JS_cyclohexene_optd||0,1|C ,1.4928397904,0.0470469939,-0.1122588127|C,0.658007138,1.3029075491,-0 .05497424|C,-0.6585066193,1.3026923628,0.0542190282|C,-1.492869748,0.0 465527834,0.1120339702|C,-0.6946272709,-1.1869602497,-0.319433039|C,0. 6949937811,-1.1866784452,0.3193503908|H,1.8707477181,-0.0882940618,-1. 1252734389|H,2.3704015566,0.1640425273,0.5190347151|H,-1.8705887285,-0 .088693422,1.125137829|H,-2.3705542018,0.163101566,-0.5191618431|H,-1. 2353274038,-2.0918017334,-0.0572484271|H,-0.5894655266,-1.1854674447,- 1.402209882|H,0.5898198756,-1.1850537126,1.4021245991|H,1.2359908981,- 2.0913871483,0.0573145259|H,-1.185686586,2.2414980545,0.1071993929|H,1 .1848763272,2.2418913808,-0.1079047683||Version=EM64W-G09RevD.01|State =1-A|HF=-233.0196548|RMSD=6.070e-009|RMSF=2.368e-005|Dipole=0.0000254, -0.0744612,0.0001223|Quadrupole=0.7890878,0.1598056,-0.9488934,0.00011 57,-0.185369,0.0002164|PG=C01 [X(C6H10)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 27 15:41:36 2013.