Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4628. 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 29-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_T S_FREEZE_1_OPT_4.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=modredundant b3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52517 -0.69068 -0.23034 H 2.0441 -1.22034 0.54642 H 1.42785 -1.22238 -1.15487 C 1.52575 0.69017 -0.23004 H 2.04474 1.21934 0.54702 H 1.42838 1.2224 -1.15426 H -1.83393 -1.20557 -1.06723 H -1.83344 1.20626 -1.06726 C -1.29507 -0.69488 -0.29044 C -1.29488 0.69536 -0.2904 H -0.3554 -2.47778 0.38026 H -0.12916 -1.04655 1.45693 H -0.35494 2.47788 0.38035 H -0.1289 1.04654 1.45681 C -0.42323 -1.41147 0.4937 C -0.42262 1.41153 0.49349 Add virtual bond connecting atoms C15 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 15 F B 4 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 estimate D2E/DX2 ! ! R2 R(1,3) 1.071 estimate D2E/DX2 ! ! R3 R(1,4) 1.3808 estimate D2E/DX2 ! ! R4 R(1,15) 2.2 Frozen ! ! R5 R(4,5) 1.0739 estimate D2E/DX2 ! ! R6 R(4,6) 1.071 estimate D2E/DX2 ! ! R7 R(4,16) 2.2 Frozen ! ! R8 R(7,9) 1.0745 estimate D2E/DX2 ! ! R9 R(8,10) 1.0745 estimate D2E/DX2 ! ! R10 R(9,10) 1.3902 estimate D2E/DX2 ! ! R11 R(9,15) 1.3742 estimate D2E/DX2 ! ! R12 R(10,16) 1.3741 estimate D2E/DX2 ! ! R13 R(11,15) 1.0745 estimate D2E/DX2 ! ! R14 R(12,15) 1.0712 estimate D2E/DX2 ! ! R15 R(13,16) 1.0745 estimate D2E/DX2 ! ! R16 R(14,16) 1.0712 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.054 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.5291 estimate D2E/DX2 ! ! A3 A(2,1,15) 91.6235 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.7819 estimate D2E/DX2 ! ! A5 A(3,1,15) 92.3482 estimate D2E/DX2 ! ! A6 A(4,1,15) 109.1436 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.547 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.7848 estimate D2E/DX2 ! ! A9 A(1,4,16) 109.1222 estimate D2E/DX2 ! ! A10 A(5,4,6) 115.0567 estimate D2E/DX2 ! ! A11 A(5,4,16) 91.6307 estimate D2E/DX2 ! ! A12 A(6,4,16) 92.312 estimate D2E/DX2 ! ! A13 A(7,9,10) 118.3835 estimate D2E/DX2 ! ! A14 A(7,9,15) 118.8703 estimate D2E/DX2 ! ! A15 A(10,9,15) 121.4226 estimate D2E/DX2 ! ! A16 A(8,10,9) 118.384 estimate D2E/DX2 ! ! A17 A(8,10,16) 118.8677 estimate D2E/DX2 ! ! A18 A(9,10,16) 121.4188 estimate D2E/DX2 ! ! A19 A(1,15,9) 101.7263 estimate D2E/DX2 ! ! A20 A(1,15,11) 103.5616 estimate D2E/DX2 ! ! A21 A(1,15,12) 86.6287 estimate D2E/DX2 ! ! A22 A(9,15,11) 119.8214 estimate D2E/DX2 ! ! A23 A(9,15,12) 120.639 estimate D2E/DX2 ! ! A24 A(11,15,12) 114.562 estimate D2E/DX2 ! ! A25 A(4,16,10) 101.7517 estimate D2E/DX2 ! ! A26 A(4,16,13) 103.5916 estimate D2E/DX2 ! ! A27 A(4,16,14) 86.6291 estimate D2E/DX2 ! ! A28 A(10,16,13) 119.8123 estimate D2E/DX2 ! ! A29 A(10,16,14) 120.629 estimate D2E/DX2 ! ! A30 A(13,16,14) 114.5558 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0233 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 152.2735 estimate D2E/DX2 ! ! D3 D(2,1,4,16) -103.3886 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -152.265 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0317 estimate D2E/DX2 ! ! D6 D(3,1,4,16) 104.3696 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 103.3385 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -104.3648 estimate D2E/DX2 ! ! D9 D(15,1,4,16) -0.0268 estimate D2E/DX2 ! ! D10 D(2,1,15,9) 172.6773 estimate D2E/DX2 ! ! D11 D(2,1,15,11) -62.3955 estimate D2E/DX2 ! ! D12 D(2,1,15,12) 52.0691 estimate D2E/DX2 ! ! D13 D(3,1,15,9) -72.1619 estimate D2E/DX2 ! ! D14 D(3,1,15,11) 52.7653 estimate D2E/DX2 ! ! D15 D(3,1,15,12) 167.2299 estimate D2E/DX2 ! ! D16 D(4,1,15,9) 50.5526 estimate D2E/DX2 ! ! D17 D(4,1,15,11) 175.4797 estimate D2E/DX2 ! ! D18 D(4,1,15,12) -70.0557 estimate D2E/DX2 ! ! D19 D(1,4,16,10) -50.507 estimate D2E/DX2 ! ! D20 D(1,4,16,13) -175.4478 estimate D2E/DX2 ! ! D21 D(1,4,16,14) 70.0925 estimate D2E/DX2 ! ! D22 D(5,4,16,10) -172.6489 estimate D2E/DX2 ! ! D23 D(5,4,16,13) 62.4102 estimate D2E/DX2 ! ! D24 D(5,4,16,14) -52.0494 estimate D2E/DX2 ! ! D25 D(6,4,16,10) 72.189 estimate D2E/DX2 ! ! D26 D(6,4,16,13) -52.7519 estimate D2E/DX2 ! ! D27 D(6,4,16,14) -167.2116 estimate D2E/DX2 ! ! D28 D(7,9,10,8) -0.0115 estimate D2E/DX2 ! ! D29 D(7,9,10,16) -166.6941 estimate D2E/DX2 ! ! D30 D(15,9,10,8) 166.7005 estimate D2E/DX2 ! ! D31 D(15,9,10,16) 0.018 estimate D2E/DX2 ! ! D32 D(7,9,15,1) 107.9189 estimate D2E/DX2 ! ! D33 D(7,9,15,11) -5.3484 estimate D2E/DX2 ! ! D34 D(7,9,15,12) -159.0349 estimate D2E/DX2 ! ! D35 D(10,9,15,1) -58.7302 estimate D2E/DX2 ! ! D36 D(10,9,15,11) -171.9975 estimate D2E/DX2 ! ! D37 D(10,9,15,12) 34.316 estimate D2E/DX2 ! ! D38 D(8,10,16,4) -107.9115 estimate D2E/DX2 ! ! D39 D(8,10,16,13) 5.407 estimate D2E/DX2 ! ! D40 D(8,10,16,14) 159.0289 estimate D2E/DX2 ! ! D41 D(9,10,16,4) 58.7084 estimate D2E/DX2 ! ! D42 D(9,10,16,13) 172.0269 estimate D2E/DX2 ! ! D43 D(9,10,16,14) -34.3512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.525165 -0.690679 -0.230335 2 1 0 2.044104 -1.220339 0.546418 3 1 0 1.427847 -1.222381 -1.154873 4 6 0 1.525754 0.690170 -0.230035 5 1 0 2.044736 1.219340 0.547019 6 1 0 1.428381 1.222402 -1.154258 7 1 0 -1.833932 -1.205568 -1.067232 8 1 0 -1.833436 1.206255 -1.067256 9 6 0 -1.295073 -0.694876 -0.290443 10 6 0 -1.294880 0.695358 -0.290399 11 1 0 -0.355404 -2.477781 0.380256 12 1 0 -0.129156 -1.046554 1.456933 13 1 0 -0.354939 2.477878 0.380351 14 1 0 -0.128903 1.046535 1.456812 15 6 0 -0.423231 -1.411467 0.493695 16 6 0 -0.422618 1.411529 0.493489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073863 0.000000 3 H 1.070957 1.809466 0.000000 4 C 1.380849 2.126408 2.126679 0.000000 5 H 2.126595 2.439679 3.039571 1.073860 0.000000 6 H 2.126706 3.039473 2.444783 1.070953 1.809488 7 H 3.499863 4.200387 3.263000 3.947431 4.850778 8 H 3.947024 4.850528 4.067175 3.500206 4.200747 9 C 2.820882 3.482320 2.905132 3.143098 3.939529 10 C 3.142827 3.939413 3.440680 2.821285 3.482651 11 H 2.665163 2.714113 2.666952 3.734585 4.411030 12 H 2.389623 2.362689 3.045768 2.932712 3.269255 13 H 3.734633 4.411326 4.384878 2.665610 2.714799 14 H 2.932630 3.269479 3.793725 2.389631 2.362687 15 C 2.200000 2.475288 2.485965 2.956215 3.607610 16 C 2.955852 3.607527 3.616462 2.200000 2.475407 6 7 8 9 10 6 H 0.000000 7 H 4.067591 0.000000 8 H 3.263017 2.411823 0.000000 9 C 3.440833 1.074512 2.123104 0.000000 10 C 2.905198 2.123103 1.074507 1.390234 0.000000 11 H 4.384972 2.428949 4.225162 2.124045 3.376567 12 H 3.793732 3.050075 3.788304 2.129874 2.728798 13 H 2.666735 4.225008 2.428692 3.376416 2.123858 14 H 3.045283 3.788125 3.049895 2.728620 2.129689 15 C 3.616833 2.113993 3.358231 1.374221 2.411076 16 C 2.485364 3.358103 2.113876 2.410948 1.374126 11 12 13 14 15 11 H 0.000000 12 H 1.805224 0.000000 13 H 4.955659 3.692103 0.000000 14 H 3.692029 2.093089 1.805160 0.000000 15 C 1.074474 1.071200 3.891595 2.656313 0.000000 16 C 3.891538 2.656410 1.074468 1.071205 2.822996 16 16 C 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 1.525164 -0.690680 -0.230335 2 1 0 2.044103 -1.220341 0.546418 3 1 0 1.427846 -1.222382 -1.154873 4 6 0 1.525755 0.690169 -0.230035 5 1 0 2.044737 1.219338 0.547019 6 1 0 1.428382 1.222401 -1.154258 7 1 0 -1.833933 -1.205566 -1.067232 8 1 0 -1.833435 1.206257 -1.067256 9 6 0 -1.295074 -0.694875 -0.290443 10 6 0 -1.294879 0.695359 -0.290399 11 1 0 -0.355406 -2.477781 0.380256 12 1 0 -0.129157 -1.046554 1.456933 13 1 0 -0.354937 2.477878 0.380351 14 1 0 -0.128902 1.046535 1.456812 15 6 0 -0.423232 -1.411467 0.493695 16 6 0 -0.422617 1.411529 0.493489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4477013 3.6300160 2.3577100 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 227.5457913599 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542420663 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0089 ********************************************************************** 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 -- -10.18123 -10.18119 -10.17713 -10.17651 -10.16881 Alpha occ. eigenvalues -- -10.16824 -0.80706 -0.74271 -0.71433 -0.62006 Alpha occ. eigenvalues -- -0.57903 -0.51628 -0.49031 -0.46307 -0.42313 Alpha occ. eigenvalues -- -0.40272 -0.40085 -0.36347 -0.35242 -0.33962 Alpha occ. eigenvalues -- -0.33756 -0.22376 -0.21684 Alpha virt. eigenvalues -- -0.00101 0.02340 0.09875 0.11402 0.13459 Alpha virt. eigenvalues -- 0.14688 0.15002 0.15597 0.17899 0.20838 Alpha virt. eigenvalues -- 0.21032 0.24414 0.25671 0.29695 0.32703 Alpha virt. eigenvalues -- 0.36985 0.43578 0.46962 0.50422 0.51846 Alpha virt. eigenvalues -- 0.55727 0.57463 0.58100 0.61520 0.63503 Alpha virt. eigenvalues -- 0.64330 0.66089 0.68477 0.68819 0.74372 Alpha virt. eigenvalues -- 0.75648 0.82508 0.85832 0.87134 0.87262 Alpha virt. eigenvalues -- 0.87768 0.89430 0.90244 0.94879 0.96904 Alpha virt. eigenvalues -- 0.97324 1.00087 1.01451 1.06995 1.08575 Alpha virt. eigenvalues -- 1.13821 1.16842 1.25051 1.29773 1.40089 Alpha virt. eigenvalues -- 1.41243 1.49487 1.54155 1.62327 1.62504 Alpha virt. eigenvalues -- 1.74538 1.78689 1.81908 1.94833 1.94949 Alpha virt. eigenvalues -- 1.97923 1.99719 2.02151 2.06144 2.06914 Alpha virt. eigenvalues -- 2.10385 2.15864 2.21267 2.22175 2.26153 Alpha virt. eigenvalues -- 2.28891 2.29605 2.45166 2.55277 2.59702 Alpha virt. eigenvalues -- 2.61648 2.63271 2.69351 2.71215 2.88637 Alpha virt. eigenvalues -- 3.08163 4.14051 4.24960 4.28662 4.30535 Alpha virt. eigenvalues -- 4.44142 4.54986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.027851 0.378089 0.384671 0.559650 -0.038553 -0.034977 2 H 0.378089 0.570748 -0.042743 -0.038562 -0.008846 0.005137 3 H 0.384671 -0.042743 0.553567 -0.034971 0.005136 -0.008590 4 C 0.559650 -0.038562 -0.034971 5.027849 0.378109 0.384672 5 H -0.038553 -0.008846 0.005136 0.378109 0.570703 -0.042744 6 H -0.034977 0.005137 -0.008590 0.384672 -0.042744 0.553553 7 H 0.000779 -0.000064 0.000556 -0.000099 0.000008 -0.000009 8 H -0.000100 0.000008 -0.000008 0.000778 -0.000064 0.000556 9 C -0.017340 0.000356 -0.003069 -0.027214 0.000748 0.000547 10 C -0.027234 0.000750 0.000548 -0.017349 0.000357 -0.003068 11 H -0.006367 0.000427 -0.001038 0.001235 -0.000036 -0.000033 12 H -0.016227 -0.003255 0.001301 -0.007494 0.000594 -0.000004 13 H 0.001236 -0.000036 -0.000034 -0.006366 0.000427 -0.001039 14 H -0.007499 0.000593 -0.000004 -0.016235 -0.003255 0.001301 15 C 0.112802 -0.010420 -0.009650 -0.017344 0.001078 0.000862 16 C -0.017344 0.001080 0.000862 0.112795 -0.010413 -0.009649 7 8 9 10 11 12 1 C 0.000779 -0.000100 -0.017340 -0.027234 -0.006367 -0.016227 2 H -0.000064 0.000008 0.000356 0.000750 0.000427 -0.003255 3 H 0.000556 -0.000008 -0.003069 0.000548 -0.001038 0.001301 4 C -0.000099 0.000778 -0.027214 -0.017349 0.001235 -0.007494 5 H 0.000008 -0.000064 0.000748 0.000357 -0.000036 0.000594 6 H -0.000009 0.000556 0.000547 -0.003068 -0.000033 -0.000004 7 H 0.620783 -0.008874 0.372430 -0.046976 -0.007785 0.005837 8 H -0.008874 0.620800 -0.046974 0.372440 -0.000176 -0.000028 9 C 0.372430 -0.046974 4.781754 0.568465 -0.027532 -0.028923 10 C -0.046976 0.372440 0.568465 4.781727 0.006064 -0.015007 11 H -0.007785 -0.000176 -0.027532 0.006064 0.573625 -0.043682 12 H 0.005837 -0.000028 -0.028923 -0.015007 -0.043682 0.565581 13 H -0.000176 -0.007792 0.006068 -0.027543 -0.000011 -0.000087 14 H -0.000028 0.005840 -0.015018 -0.028926 -0.000087 0.005662 15 C -0.062703 0.007349 0.556406 -0.043544 0.363988 0.371804 16 C 0.007349 -0.062717 -0.043551 0.556461 0.000491 0.006513 13 14 15 16 1 C 0.001236 -0.007499 0.112802 -0.017344 2 H -0.000036 0.000593 -0.010420 0.001080 3 H -0.000034 -0.000004 -0.009650 0.000862 4 C -0.006366 -0.016235 -0.017344 0.112795 5 H 0.000427 -0.003255 0.001078 -0.010413 6 H -0.001039 0.001301 0.000862 -0.009649 7 H -0.000176 -0.000028 -0.062703 0.007349 8 H -0.007792 0.005840 0.007349 -0.062717 9 C 0.006068 -0.015018 0.556406 -0.043551 10 C -0.027543 -0.028926 -0.043544 0.556461 11 H -0.000011 -0.000087 0.363988 0.000491 12 H -0.000087 0.005662 0.371804 0.006513 13 H 0.573678 -0.043685 0.000492 0.363984 14 H -0.043685 0.565630 0.006520 0.371800 15 C 0.000492 0.006520 5.097192 -0.033956 16 C 0.363984 0.371800 -0.033956 5.097187 Mulliken charges: 1 1 C -0.299438 2 H 0.146738 3 H 0.153467 4 C -0.299454 5 H 0.146750 6 H 0.153487 7 H 0.118971 8 H 0.118962 9 C -0.077154 10 C -0.077166 11 H 0.140915 12 H 0.157416 13 H 0.140883 14 H 0.157390 15 C -0.340875 16 C -0.340893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000767 4 C 0.000783 9 C 0.041817 10 C 0.041797 15 C -0.042544 16 C -0.042620 Electronic spatial extent (au): = 594.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4418 Y= -0.0005 Z= 0.0086 Tot= 0.4419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5171 YY= -35.6730 ZZ= -36.6275 XY= 0.0005 XZ= 2.4575 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9113 YY= 1.9329 ZZ= 0.9784 XY= 0.0005 XZ= 2.4575 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1176 YYY= -0.0018 ZZZ= 0.2148 XYY= 1.0121 XXY= 0.0002 XXZ= -1.6583 XZZ= 1.0629 YZZ= -0.0004 YYZ= -1.2611 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -406.3583 YYYY= -305.7183 ZZZZ= -101.9703 XXXY= 0.0045 XXXZ= 15.6062 YYYX= -0.0014 YYYZ= -0.0018 ZZZX= 2.5455 ZZZY= 0.0008 XXYY= -117.5190 XXZZ= -79.5064 YYZZ= -70.3880 XXYZ= 0.0014 YYXZ= 3.9845 ZZXY= -0.0006 N-N= 2.275457913599D+02 E-N=-9.974564776892D+02 KE= 2.324809089936D+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 -0.006867310 -0.007647837 0.003998802 2 1 0.005430052 -0.004631063 0.005819914 3 1 0.000250321 -0.004939189 -0.008487367 4 6 -0.006956163 0.007661246 0.003965589 5 1 0.005433256 0.004610277 0.005826188 6 1 0.000285357 0.004938871 -0.008492815 7 1 -0.005161690 -0.004832490 -0.007539122 8 1 -0.005173937 0.004828661 -0.007540226 9 6 -0.007276258 0.004284314 -0.000687298 10 6 -0.007278856 -0.004342869 -0.000768079 11 1 -0.000085393 -0.009390741 0.000118427 12 1 0.001790147 0.002530395 0.009129881 13 1 -0.000052623 0.009397829 0.000108312 14 1 0.001803818 -0.002529142 0.009127205 15 6 0.011932635 -0.001964616 -0.002350786 16 6 0.011926644 0.002026353 -0.002228624 ------------------------------------------------------------------- Cartesian Forces: Max 0.011932635 RMS 0.005828444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017534089 RMS 0.004658200 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 --- 0.00903 0.01453 0.02350 0.02443 0.02683 Eigenvalues --- 0.03982 0.04737 0.04945 0.05154 0.05350 Eigenvalues --- 0.05380 0.06888 0.07024 0.07564 0.07942 Eigenvalues --- 0.08285 0.08740 0.08818 0.08927 0.10135 Eigenvalues --- 0.11300 0.15472 0.15714 0.19752 0.20229 Eigenvalues --- 0.20874 0.36666 0.36666 0.36670 0.36671 Eigenvalues --- 0.36746 0.36746 0.37078 0.37079 0.37109 Eigenvalues --- 0.37110 0.43537 0.46213 0.48177 0.49893 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84158605D-03 EMin= 9.03341742D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02116241 RMS(Int)= 0.00014131 Iteration 2 RMS(Cart)= 0.00012434 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005378 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 0.00912 0.00000 0.02449 0.02449 2.05380 R2 2.02381 0.00976 0.00000 0.02595 0.02595 2.04977 R3 2.60943 0.01753 0.00000 0.03387 0.03389 2.64332 R4 4.15740 -0.00140 0.00000 0.00000 0.00000 4.15740 R5 2.02930 0.00911 0.00000 0.02448 0.02448 2.05378 R6 2.02381 0.00976 0.00000 0.02596 0.02596 2.04977 R7 4.15740 -0.00140 0.00000 0.00000 0.00000 4.15740 R8 2.03053 0.01033 0.00000 0.02782 0.02782 2.05835 R9 2.03052 0.01034 0.00000 0.02783 0.02783 2.05836 R10 2.62716 0.00906 0.00000 0.02062 0.02060 2.64776 R11 2.59690 0.01702 0.00000 0.03440 0.03439 2.63129 R12 2.59672 0.01712 0.00000 0.03460 0.03459 2.63131 R13 2.03046 0.00930 0.00000 0.02503 0.02503 2.05550 R14 2.02427 0.00956 0.00000 0.02546 0.02546 2.04973 R15 2.03045 0.00931 0.00000 0.02506 0.02506 2.05551 R16 2.02428 0.00956 0.00000 0.02546 0.02546 2.04975 A1 2.00807 -0.00020 0.00000 -0.00582 -0.00589 2.00218 A2 2.08618 -0.00012 0.00000 0.00027 0.00022 2.08640 A3 1.59913 0.00012 0.00000 0.00736 0.00737 1.60650 A4 2.09059 -0.00020 0.00000 -0.00304 -0.00309 2.08750 A5 1.61178 0.00001 0.00000 0.00532 0.00535 1.61713 A6 1.90492 0.00094 0.00000 0.00511 0.00505 1.90997 A7 2.08649 -0.00013 0.00000 0.00007 0.00001 2.08650 A8 2.09064 -0.00021 0.00000 -0.00301 -0.00307 2.08757 A9 1.90454 0.00096 0.00000 0.00528 0.00523 1.90977 A10 2.00812 -0.00020 0.00000 -0.00581 -0.00588 2.00224 A11 1.59926 0.00011 0.00000 0.00732 0.00733 1.60659 A12 1.61115 0.00003 0.00000 0.00558 0.00562 1.61677 A13 2.06618 0.00005 0.00000 -0.00398 -0.00394 2.06224 A14 2.07468 0.00040 0.00000 -0.00244 -0.00240 2.07227 A15 2.11922 -0.00063 0.00000 0.00406 0.00392 2.12314 A16 2.06619 0.00004 0.00000 -0.00405 -0.00401 2.06218 A17 2.07463 0.00042 0.00000 -0.00237 -0.00233 2.07230 A18 2.11916 -0.00063 0.00000 0.00411 0.00397 2.12313 A19 1.77546 0.00090 0.00000 0.01297 0.01286 1.78832 A20 1.80749 0.00093 0.00000 0.00992 0.00991 1.81740 A21 1.51196 -0.00044 0.00000 0.00203 0.00209 1.51404 A22 2.09128 -0.00016 0.00000 0.00133 0.00115 2.09243 A23 2.10555 -0.00018 0.00000 -0.00551 -0.00562 2.09993 A24 1.99948 -0.00030 0.00000 -0.00755 -0.00764 1.99185 A25 1.77590 0.00087 0.00000 0.01275 0.01264 1.78854 A26 1.80801 0.00092 0.00000 0.00966 0.00965 1.81766 A27 1.51196 -0.00044 0.00000 0.00195 0.00201 1.51397 A28 2.09112 -0.00014 0.00000 0.00142 0.00125 2.09237 A29 2.10537 -0.00018 0.00000 -0.00540 -0.00549 2.09988 A30 1.99938 -0.00031 0.00000 -0.00754 -0.00762 1.99175 D1 -0.00041 0.00001 0.00000 0.00011 0.00011 -0.00030 D2 2.65767 -0.00128 0.00000 -0.02168 -0.02165 2.63603 D3 -1.80447 -0.00070 0.00000 -0.01258 -0.01258 -1.81705 D4 -2.65753 0.00127 0.00000 0.02146 0.02143 -2.63609 D5 0.00055 -0.00002 0.00000 -0.00032 -0.00032 0.00023 D6 1.82159 0.00056 0.00000 0.00877 0.00875 1.83034 D7 1.80360 0.00072 0.00000 0.01283 0.01283 1.81643 D8 -1.82151 -0.00057 0.00000 -0.00895 -0.00893 -1.83044 D9 -0.00047 0.00002 0.00000 0.00014 0.00014 -0.00032 D10 3.01379 -0.00017 0.00000 -0.01112 -0.01115 3.00263 D11 -1.08901 0.00044 0.00000 0.00024 0.00029 -1.08872 D12 0.90878 0.00006 0.00000 -0.00660 -0.00661 0.90217 D13 -1.25946 -0.00037 0.00000 -0.01625 -0.01629 -1.27575 D14 0.92093 0.00024 0.00000 -0.00489 -0.00485 0.91608 D15 2.91871 -0.00014 0.00000 -0.01173 -0.01174 2.90697 D16 0.88231 -0.00033 0.00000 -0.01585 -0.01590 0.86641 D17 3.06270 0.00028 0.00000 -0.00449 -0.00446 3.05824 D18 -1.22270 -0.00010 0.00000 -0.01133 -0.01135 -1.23405 D19 -0.88151 0.00032 0.00000 0.01564 0.01569 -0.86582 D20 -3.06214 -0.00028 0.00000 0.00436 0.00433 -3.05781 D21 1.22334 0.00010 0.00000 0.01122 0.01124 1.23459 D22 -3.01329 0.00018 0.00000 0.01111 0.01114 -3.00215 D23 1.08926 -0.00043 0.00000 -0.00017 -0.00021 1.08905 D24 -0.90843 -0.00005 0.00000 0.00669 0.00669 -0.90174 D25 1.25994 0.00037 0.00000 0.01623 0.01627 1.27620 D26 -0.92069 -0.00024 0.00000 0.00495 0.00491 -0.91578 D27 -2.91839 0.00014 0.00000 0.01181 0.01182 -2.90657 D28 -0.00020 0.00000 0.00000 0.00012 0.00012 -0.00008 D29 -2.90936 0.00077 0.00000 0.01185 0.01187 -2.89749 D30 2.90947 -0.00078 0.00000 -0.01192 -0.01193 2.89754 D31 0.00031 -0.00001 0.00000 -0.00019 -0.00019 0.00013 D32 1.88354 0.00078 0.00000 0.00800 0.00805 1.89159 D33 -0.09335 -0.00094 0.00000 -0.01424 -0.01422 -0.10756 D34 -2.77568 0.00076 0.00000 0.01693 0.01687 -2.75881 D35 -1.02504 0.00162 0.00000 0.02029 0.02036 -1.00467 D36 -3.00192 -0.00010 0.00000 -0.00195 -0.00190 -3.00383 D37 0.59893 0.00159 0.00000 0.02921 0.02918 0.62811 D38 -1.88341 -0.00079 0.00000 -0.00810 -0.00814 -1.89155 D39 0.09437 0.00090 0.00000 0.01371 0.01369 0.10806 D40 2.77558 -0.00075 0.00000 -0.01682 -0.01677 2.75881 D41 1.02466 -0.00161 0.00000 -0.02010 -0.02017 1.00449 D42 3.00244 0.00008 0.00000 0.00171 0.00167 3.00410 D43 -0.59954 -0.00157 0.00000 -0.02883 -0.02879 -0.62833 Item Value Threshold Converged? Maximum Force 0.017482 0.000450 NO RMS Force 0.004707 0.000300 NO Maximum Displacement 0.062934 0.001800 NO RMS Displacement 0.021149 0.001200 NO Predicted change in Energy=-2.467581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531314 -0.699628 -0.223946 2 1 0 2.061722 -1.235813 0.558586 3 1 0 1.446404 -1.235276 -1.163322 4 6 0 1.531765 0.699156 -0.223682 5 1 0 2.062251 1.234797 0.559156 6 1 0 1.446989 1.235285 -1.162793 7 1 0 -1.867163 -1.214255 -1.073805 8 1 0 -1.866739 1.214839 -1.073829 9 6 0 -1.314179 -0.700348 -0.288606 10 6 0 -1.313961 0.700785 -0.288578 11 1 0 -0.355063 -2.510696 0.370255 12 1 0 -0.124810 -1.073467 1.468181 13 1 0 -0.354397 2.510832 0.370393 14 1 0 -0.124434 1.073496 1.468169 15 6 0 -0.417922 -1.431087 0.487004 16 6 0 -0.417362 1.431200 0.486960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086822 0.000000 3 H 1.084691 1.828547 0.000000 4 C 1.398784 2.153347 2.152263 0.000000 5 H 2.153403 2.470610 3.073672 1.086813 0.000000 6 H 2.152309 3.073657 2.470562 1.084689 1.828567 7 H 3.540727 4.254563 3.314843 3.992063 4.909655 8 H 3.991773 4.909509 4.121649 3.540976 4.254880 9 C 2.846227 3.521528 2.944842 3.172101 3.982934 10 C 3.171896 3.982880 3.483264 2.846467 3.521736 11 H 2.681690 2.738913 2.687720 3.770416 4.461817 12 H 2.397039 2.373740 3.069154 2.957843 3.307211 13 H 3.770437 4.462106 4.430405 2.681921 2.739358 14 H 2.957824 3.307496 3.837018 2.396975 2.373586 15 C 2.200000 2.488351 2.497524 2.973935 3.641895 16 C 2.973745 3.641970 3.647897 2.200000 2.488426 6 7 8 9 10 6 H 0.000000 7 H 4.122108 0.000000 8 H 3.314986 2.429094 0.000000 9 C 3.483523 1.089234 2.142392 0.000000 10 C 2.944960 2.142427 1.089236 1.401134 0.000000 11 H 4.430577 2.460187 4.272021 2.152060 3.415723 12 H 3.837045 3.085014 3.838291 2.154093 2.765548 13 H 2.687503 4.272054 2.460194 3.415720 2.152040 14 H 3.068796 3.838299 3.085021 2.765551 2.154077 15 C 3.648186 2.140898 3.396498 1.392417 2.439117 16 C 2.497173 3.396519 2.140927 2.439115 1.392428 11 12 13 14 15 11 H 0.000000 12 H 1.823208 0.000000 13 H 5.021529 3.755669 0.000000 14 H 3.755668 2.146963 1.823165 0.000000 15 C 1.087722 1.084673 3.944155 2.705874 0.000000 16 C 3.944116 2.705872 1.087730 1.084680 2.862287 16 16 C 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 1.531685 -0.699684 -0.232912 2 1 0 2.066484 -1.235857 0.546634 3 1 0 1.441462 -1.235363 -1.171775 4 6 0 1.532178 0.699100 -0.232699 5 1 0 2.067086 1.234753 0.547115 6 1 0 1.442120 1.235199 -1.171336 7 1 0 -1.871547 -1.214244 -1.063568 8 1 0 -1.871054 1.214851 -1.063679 9 6 0 -1.314127 -0.700326 -0.281518 10 6 0 -1.313870 0.700808 -0.281541 11 1 0 -0.351361 -2.510678 0.371985 12 1 0 -0.114877 -1.073417 1.468544 13 1 0 -0.350552 2.510850 0.371943 14 1 0 -0.114441 1.073546 1.468455 15 6 0 -0.413530 -1.431062 0.489049 16 6 0 -0.412889 1.431225 0.488901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3569071 3.5806328 2.3097194 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 225.2635326895 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000012 -0.002621 0.000008 Ang= 0.30 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.544949538 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0105 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 -0.006946447 -0.005415328 0.002614760 2 1 0.001094174 0.000538152 -0.000632315 3 1 0.001248341 0.000468957 -0.000211472 4 6 -0.006995078 0.005418912 0.002603205 5 1 0.001098191 -0.000539228 -0.000629490 6 1 0.001267246 -0.000475159 -0.000215580 7 1 -0.000116634 0.000074961 0.000287187 8 1 -0.000118628 -0.000070680 0.000292777 9 6 -0.002249387 0.004947666 -0.000782311 10 6 -0.002231707 -0.004950283 -0.000797097 11 1 -0.000760521 0.000126570 0.000274705 12 1 -0.001364188 -0.000258280 0.000677835 13 1 -0.000747719 -0.000131451 0.000265224 14 1 -0.001364122 0.000256800 0.000673226 15 6 0.009111075 0.002553781 -0.002226516 16 6 0.009075404 -0.002545391 -0.002194137 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111075 RMS 0.002998884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005457335 RMS 0.001147790 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= -2.53D-03 DEPred=-2.47D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1306D-01 Trust test= 1.02D+00 RLast= 1.38D-01 DXMaxT set to 4.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00912 0.01436 0.02352 0.02450 0.02678 Eigenvalues --- 0.03955 0.04656 0.04769 0.05088 0.05271 Eigenvalues --- 0.05281 0.06882 0.07058 0.07586 0.07874 Eigenvalues --- 0.08316 0.08751 0.08794 0.09018 0.10261 Eigenvalues --- 0.11378 0.15429 0.15688 0.19792 0.20295 Eigenvalues --- 0.20717 0.36666 0.36667 0.36671 0.36718 Eigenvalues --- 0.36746 0.36927 0.36949 0.37079 0.37110 Eigenvalues --- 0.37317 0.44627 0.46302 0.47398 0.51606 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83656105D-04 EMin= 9.11863878D-03 Quartic linear search produced a step of 0.06605. Iteration 1 RMS(Cart)= 0.00965755 RMS(Int)= 0.00008053 Iteration 2 RMS(Cart)= 0.00005750 RMS(Int)= 0.00005943 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005943 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05380 -0.00019 0.00162 -0.00028 0.00133 2.05513 R2 2.04977 -0.00015 0.00171 -0.00015 0.00157 2.05134 R3 2.64332 0.00202 0.00224 0.00410 0.00633 2.64965 R4 4.15740 -0.00546 0.00000 0.00000 0.00000 4.15740 R5 2.05378 -0.00018 0.00162 -0.00027 0.00134 2.05512 R6 2.04977 -0.00015 0.00171 -0.00015 0.00156 2.05133 R7 4.15740 -0.00545 0.00000 0.00000 0.00000 4.15740 R8 2.05835 -0.00018 0.00184 -0.00024 0.00160 2.05995 R9 2.05836 -0.00018 0.00184 -0.00024 0.00160 2.05995 R10 2.64776 -0.00506 0.00136 -0.01052 -0.00915 2.63861 R11 2.63129 0.00178 0.00227 0.00446 0.00674 2.63802 R12 2.63131 0.00177 0.00228 0.00444 0.00673 2.63803 R13 2.05550 -0.00020 0.00165 -0.00032 0.00134 2.05683 R14 2.04973 0.00016 0.00168 0.00072 0.00241 2.05214 R15 2.05551 -0.00020 0.00166 -0.00032 0.00133 2.05684 R16 2.04975 0.00016 0.00168 0.00071 0.00240 2.05214 A1 2.00218 0.00008 -0.00039 -0.00221 -0.00277 1.99941 A2 2.08640 -0.00045 0.00001 -0.00422 -0.00424 2.08215 A3 1.60650 0.00088 0.00049 0.01184 0.01234 1.61884 A4 2.08750 -0.00016 -0.00020 -0.00330 -0.00356 2.08394 A5 1.61713 0.00085 0.00035 0.01180 0.01217 1.62931 A6 1.90997 -0.00054 0.00033 -0.00288 -0.00256 1.90741 A7 2.08650 -0.00046 0.00000 -0.00430 -0.00434 2.08216 A8 2.08757 -0.00016 -0.00020 -0.00332 -0.00358 2.08399 A9 1.90977 -0.00053 0.00035 -0.00277 -0.00243 1.90734 A10 2.00224 0.00008 -0.00039 -0.00223 -0.00279 1.99944 A11 1.60659 0.00088 0.00048 0.01180 0.01231 1.61889 A12 1.61677 0.00085 0.00037 0.01198 0.01237 1.62914 A13 2.06224 0.00023 -0.00026 0.00113 0.00088 2.06312 A14 2.07227 0.00033 -0.00016 0.00173 0.00158 2.07385 A15 2.12314 -0.00058 0.00026 -0.00272 -0.00249 2.12065 A16 2.06218 0.00023 -0.00026 0.00117 0.00092 2.06310 A17 2.07230 0.00033 -0.00015 0.00172 0.00157 2.07387 A18 2.12313 -0.00058 0.00026 -0.00272 -0.00249 2.12064 A19 1.78832 0.00131 0.00085 0.01021 0.01108 1.79939 A20 1.81740 0.00001 0.00065 0.00614 0.00680 1.82420 A21 1.51404 0.00040 0.00014 0.01151 0.01170 1.52574 A22 2.09243 -0.00061 0.00008 -0.00440 -0.00449 2.08794 A23 2.09993 -0.00030 -0.00037 -0.00644 -0.00702 2.09291 A24 1.99185 0.00010 -0.00050 -0.00231 -0.00298 1.98887 A25 1.78854 0.00130 0.00083 0.01012 0.01097 1.79950 A26 1.81766 0.00000 0.00064 0.00599 0.00664 1.82431 A27 1.51397 0.00040 0.00013 0.01151 0.01170 1.52567 A28 2.09237 -0.00061 0.00008 -0.00438 -0.00446 2.08791 A29 2.09988 -0.00030 -0.00036 -0.00642 -0.00698 2.09290 A30 1.99175 0.00010 -0.00050 -0.00225 -0.00292 1.98883 D1 -0.00030 0.00000 0.00001 0.00010 0.00010 -0.00019 D2 2.63603 -0.00114 -0.00143 -0.02219 -0.02359 2.61244 D3 -1.81705 -0.00051 -0.00083 -0.01069 -0.01150 -1.82855 D4 -2.63609 0.00114 0.00142 0.02209 0.02347 -2.61262 D5 0.00023 -0.00001 -0.00002 -0.00020 -0.00022 0.00001 D6 1.83034 0.00062 0.00058 0.01131 0.01186 1.84220 D7 1.81643 0.00052 0.00085 0.01088 0.01172 1.82815 D8 -1.83044 -0.00063 -0.00059 -0.01140 -0.01197 -1.84241 D9 -0.00032 0.00000 0.00001 0.00010 0.00011 -0.00021 D10 3.00263 -0.00008 -0.00074 -0.00191 -0.00268 2.99995 D11 -1.08872 -0.00015 0.00002 0.00068 0.00068 -1.08805 D12 0.90217 0.00005 -0.00044 0.00149 0.00100 0.90317 D13 -1.27575 0.00011 -0.00108 -0.00261 -0.00365 -1.27941 D14 0.91608 0.00004 -0.00032 -0.00002 -0.00030 0.91578 D15 2.90697 0.00024 -0.00078 0.00079 0.00003 2.90699 D16 0.86641 0.00017 -0.00105 -0.00174 -0.00280 0.86361 D17 3.05824 0.00010 -0.00029 0.00085 0.00056 3.05879 D18 -1.23405 0.00030 -0.00075 0.00166 0.00088 -1.23318 D19 -0.86582 -0.00017 0.00104 0.00155 0.00260 -0.86323 D20 -3.05781 -0.00010 0.00029 -0.00096 -0.00068 -3.05849 D21 1.23459 -0.00031 0.00074 -0.00182 -0.00105 1.23354 D22 -3.00215 0.00008 0.00074 0.00179 0.00256 -2.99959 D23 1.08905 0.00016 -0.00001 -0.00072 -0.00071 1.08834 D24 -0.90174 -0.00005 0.00044 -0.00158 -0.00109 -0.90283 D25 1.27620 -0.00011 0.00107 0.00251 0.00355 1.27975 D26 -0.91578 -0.00004 0.00032 -0.00001 0.00027 -0.91551 D27 -2.90657 -0.00025 0.00078 -0.00087 -0.00010 -2.90667 D28 -0.00008 0.00000 0.00001 0.00005 0.00006 -0.00002 D29 -2.89749 0.00004 0.00078 -0.00098 -0.00020 -2.89769 D30 2.89754 -0.00005 -0.00079 0.00095 0.00016 2.89770 D31 0.00013 0.00000 -0.00001 -0.00008 -0.00009 0.00004 D32 1.89159 -0.00002 0.00053 0.00413 0.00468 1.89627 D33 -0.10756 -0.00068 -0.00094 -0.00885 -0.00974 -0.11731 D34 -2.75881 0.00116 0.00111 0.02225 0.02330 -2.73551 D35 -1.00467 0.00004 0.00134 0.00332 0.00467 -1.00000 D36 -3.00383 -0.00062 -0.00013 -0.00967 -0.00975 -3.01358 D37 0.62811 0.00122 0.00193 0.02144 0.02330 0.65140 D38 -1.89155 0.00002 -0.00054 -0.00418 -0.00474 -1.89629 D39 0.10806 0.00067 0.00090 0.00856 0.00942 0.11748 D40 2.75881 -0.00116 -0.00111 -0.02225 -0.02330 2.73551 D41 1.00449 -0.00004 -0.00133 -0.00323 -0.00457 0.99991 D42 3.00410 0.00061 0.00011 0.00952 0.00959 3.01369 D43 -0.62833 -0.00122 -0.00190 -0.02130 -0.02313 -0.65147 Item Value Threshold Converged? Maximum Force 0.004857 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.036450 0.001800 NO RMS Displacement 0.009675 0.001200 NO Predicted change in Energy=-1.967191D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537048 -0.701300 -0.223147 2 1 0 2.075993 -1.233744 0.557083 3 1 0 1.465692 -1.234039 -1.166254 4 6 0 1.537386 0.700834 -0.222928 5 1 0 2.076430 1.232785 0.557564 6 1 0 1.466278 1.233950 -1.165837 7 1 0 -1.882289 -1.213065 -1.068819 8 1 0 -1.881893 1.213714 -1.068785 9 6 0 -1.322399 -0.697919 -0.288165 10 6 0 -1.322178 0.698374 -0.288133 11 1 0 -0.361844 -2.508827 0.370470 12 1 0 -0.135893 -1.072462 1.470251 13 1 0 -0.361094 2.508949 0.370622 14 1 0 -0.135535 1.072455 1.470288 15 6 0 -0.415889 -1.427574 0.482944 16 6 0 -0.415397 1.427692 0.482986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087528 0.000000 3 H 1.085520 1.828212 0.000000 4 C 1.402135 2.154323 2.153773 0.000000 5 H 2.154328 2.466529 3.070793 1.087524 0.000000 6 H 2.153803 3.070786 2.467990 1.085517 1.828223 7 H 3.559344 4.279250 3.349465 4.009080 4.929377 8 H 4.008933 4.929337 4.148172 3.559493 4.279451 9 C 2.860188 3.542685 2.971855 3.184202 3.999365 10 C 3.184098 3.999379 3.503932 2.860308 3.542786 11 H 2.687996 2.757482 2.706749 3.776390 4.469882 12 H 2.409168 2.398400 3.089068 2.968383 3.322880 13 H 3.776401 4.470113 4.439493 2.688086 2.757729 14 H 2.968411 3.323154 3.851649 2.409098 2.398242 15 C 2.200000 2.500508 2.509514 2.973830 3.646194 16 C 2.973764 3.646334 3.652848 2.200000 2.500550 6 7 8 9 10 6 H 0.000000 7 H 4.148517 0.000000 8 H 3.349638 2.426779 0.000000 9 C 3.504161 1.090079 2.139333 0.000000 10 C 2.971984 2.139344 1.090080 1.396293 0.000000 11 H 4.439668 2.462174 4.270751 2.153102 3.412057 12 H 3.851681 3.084890 3.836903 2.154091 2.763159 13 H 2.706587 4.270762 2.462185 3.412054 2.153095 14 H 3.088858 3.836902 3.084901 2.763155 2.154090 15 C 3.653046 2.145766 3.396091 1.395982 2.436303 16 C 2.509353 3.396096 2.145784 2.436299 1.395987 11 12 13 14 15 11 H 0.000000 12 H 1.823107 0.000000 13 H 5.017775 3.753186 0.000000 14 H 3.753185 2.144917 1.823090 0.000000 15 C 1.088430 1.085946 3.938506 2.702515 0.000000 16 C 3.938491 2.702515 1.088435 1.085948 2.855266 16 16 C 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 1.537712 -0.701186 -0.230951 2 1 0 2.080803 -1.233548 0.546455 3 1 0 1.461438 -1.233975 -1.173645 4 6 0 1.537931 0.700949 -0.230799 5 1 0 2.081031 1.232981 0.546820 6 1 0 1.461812 1.234015 -1.173344 7 1 0 -1.885986 -1.213283 -1.058585 8 1 0 -1.885799 1.213496 -1.058664 9 6 0 -1.322038 -0.698054 -0.280913 10 6 0 -1.321937 0.698240 -0.280947 11 1 0 -0.357873 -2.508848 0.372737 12 1 0 -0.126258 -1.072414 1.471248 13 1 0 -0.357555 2.508927 0.372657 14 1 0 -0.126085 1.072503 1.471186 15 6 0 -0.411418 -1.427595 0.485445 16 6 0 -0.411171 1.427671 0.485354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726208 3.5516320 2.2997715 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 224.9674854045 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000200 -0.000060 Ang= 0.02 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545236324 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0106 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 -0.008463635 -0.005595397 0.002907222 2 1 0.000369024 0.000578772 -0.000649148 3 1 0.000749172 0.000560557 0.000251480 4 6 -0.008479420 0.005596658 0.002907346 5 1 0.000371902 -0.000576789 -0.000649433 6 1 0.000755713 -0.000563669 0.000248432 7 1 0.000252329 0.000144265 0.000734308 8 1 0.000252182 -0.000142631 0.000736607 9 6 -0.000995585 0.001985327 -0.001055046 10 6 -0.000987381 -0.001986655 -0.001057094 11 1 -0.000375201 0.000558735 0.000141391 12 1 -0.000828800 -0.000386149 -0.000191346 13 1 -0.000370190 -0.000561459 0.000138042 14 1 -0.000830665 0.000385609 -0.000192551 15 6 0.009297822 0.002487455 -0.002140964 16 6 0.009282733 -0.002484631 -0.002129245 ------------------------------------------------------------------- Cartesian Forces: Max 0.009297822 RMS 0.003016858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008227356 RMS 0.001306703 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= -2.87D-04 DEPred=-1.97D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-02 DXNew= 6.9468D-01 2.3359D-01 Trust test= 1.46D+00 RLast= 7.79D-02 DXMaxT set to 4.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00909 0.01396 0.02283 0.02352 0.02675 Eigenvalues --- 0.03159 0.03939 0.04831 0.05000 0.05260 Eigenvalues --- 0.05389 0.06897 0.07110 0.07175 0.07750 Eigenvalues --- 0.08326 0.08485 0.08714 0.09069 0.10356 Eigenvalues --- 0.11412 0.15426 0.15742 0.19775 0.20331 Eigenvalues --- 0.21595 0.36666 0.36669 0.36671 0.36718 Eigenvalues --- 0.36746 0.36902 0.37079 0.37106 0.37110 Eigenvalues --- 0.40225 0.41754 0.46283 0.47658 0.51434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.88060887D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78178 -0.78178 Iteration 1 RMS(Cart)= 0.00882680 RMS(Int)= 0.00010841 Iteration 2 RMS(Cart)= 0.00005450 RMS(Int)= 0.00009409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009409 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05513 -0.00057 0.00104 -0.00187 -0.00082 2.05431 R2 2.05134 -0.00054 0.00122 -0.00178 -0.00055 2.05078 R3 2.64965 0.00174 0.00495 0.00339 0.00833 2.65798 R4 4.15740 -0.00823 0.00000 0.00000 0.00000 4.15740 R5 2.05512 -0.00056 0.00105 -0.00186 -0.00081 2.05431 R6 2.05133 -0.00054 0.00122 -0.00177 -0.00055 2.05078 R7 4.15740 -0.00822 0.00000 0.00000 0.00000 4.15740 R8 2.05995 -0.00072 0.00125 -0.00256 -0.00131 2.05864 R9 2.05995 -0.00072 0.00125 -0.00256 -0.00132 2.05864 R10 2.63861 -0.00207 -0.00715 0.00062 -0.00651 2.63210 R11 2.63802 0.00069 0.00527 0.00108 0.00635 2.64438 R12 2.63803 0.00068 0.00526 0.00107 0.00634 2.64437 R13 2.05683 -0.00059 0.00105 -0.00194 -0.00090 2.05594 R14 2.05214 -0.00051 0.00188 -0.00220 -0.00032 2.05182 R15 2.05684 -0.00059 0.00104 -0.00195 -0.00091 2.05594 R16 2.05214 -0.00052 0.00187 -0.00220 -0.00033 2.05181 A1 1.99941 0.00011 -0.00217 0.00002 -0.00248 1.99693 A2 2.08215 -0.00033 -0.00332 -0.00198 -0.00539 2.07676 A3 1.61884 0.00030 0.00965 0.00308 0.01277 1.63161 A4 2.08394 -0.00016 -0.00278 -0.00196 -0.00485 2.07909 A5 1.62931 0.00033 0.00952 0.00407 0.01363 1.64294 A6 1.90741 0.00016 -0.00200 0.00086 -0.00115 1.90625 A7 2.08216 -0.00034 -0.00339 -0.00195 -0.00543 2.07673 A8 2.08399 -0.00016 -0.00280 -0.00199 -0.00490 2.07909 A9 1.90734 0.00016 -0.00190 0.00086 -0.00105 1.90629 A10 1.99944 0.00011 -0.00218 0.00001 -0.00251 1.99693 A11 1.61889 0.00030 0.00962 0.00308 0.01274 1.63163 A12 1.62914 0.00033 0.00967 0.00409 0.01380 1.64294 A13 2.06312 0.00029 0.00069 0.00172 0.00242 2.06553 A14 2.07385 -0.00006 0.00124 -0.00261 -0.00136 2.07249 A15 2.12065 -0.00024 -0.00195 0.00186 -0.00011 2.12055 A16 2.06310 0.00029 0.00072 0.00171 0.00244 2.06554 A17 2.07387 -0.00006 0.00123 -0.00262 -0.00138 2.07249 A18 2.12064 -0.00023 -0.00194 0.00188 -0.00009 2.12055 A19 1.79939 0.00002 0.00866 -0.00303 0.00566 1.80505 A20 1.82420 0.00028 0.00532 0.00190 0.00724 1.83145 A21 1.52574 0.00039 0.00915 0.00333 0.01254 1.53829 A22 2.08794 -0.00023 -0.00351 -0.00066 -0.00437 2.08357 A23 2.09291 -0.00008 -0.00549 0.00009 -0.00567 2.08724 A24 1.98887 -0.00001 -0.00233 -0.00032 -0.00292 1.98594 A25 1.79950 0.00001 0.00857 -0.00304 0.00556 1.80507 A26 1.82431 0.00028 0.00519 0.00189 0.00711 1.83141 A27 1.52567 0.00039 0.00915 0.00336 0.01257 1.53824 A28 2.08791 -0.00023 -0.00348 -0.00065 -0.00433 2.08358 A29 2.09290 -0.00008 -0.00546 0.00008 -0.00565 2.08725 A30 1.98883 -0.00001 -0.00228 -0.00032 -0.00288 1.98595 D1 -0.00019 0.00000 0.00008 0.00004 0.00012 -0.00007 D2 2.61244 -0.00076 -0.01844 -0.00812 -0.02648 2.58596 D3 -1.82855 -0.00031 -0.00899 -0.00341 -0.01237 -1.84093 D4 -2.61262 0.00076 0.01835 0.00818 0.02645 -2.58617 D5 0.00001 0.00000 -0.00017 0.00001 -0.00016 -0.00014 D6 1.84220 0.00045 0.00928 0.00472 0.01396 1.85616 D7 1.82815 0.00032 0.00916 0.00348 0.01260 1.84075 D8 -1.84241 -0.00045 -0.00936 -0.00469 -0.01400 -1.85641 D9 -0.00021 0.00000 0.00009 0.00002 0.00011 -0.00011 D10 2.99995 -0.00001 -0.00210 -0.00139 -0.00354 2.99642 D11 -1.08805 -0.00014 0.00053 -0.00271 -0.00224 -1.09029 D12 0.90317 -0.00002 0.00078 -0.00204 -0.00134 0.90183 D13 -1.27941 0.00015 -0.00286 -0.00077 -0.00356 -1.28297 D14 0.91578 0.00003 -0.00023 -0.00210 -0.00227 0.91351 D15 2.90699 0.00014 0.00002 -0.00143 -0.00136 2.90563 D16 0.86361 0.00018 -0.00219 -0.00082 -0.00302 0.86059 D17 3.05879 0.00005 0.00043 -0.00214 -0.00172 3.05707 D18 -1.23318 0.00016 0.00069 -0.00148 -0.00082 -1.23399 D19 -0.86323 -0.00018 0.00203 0.00079 0.00282 -0.86040 D20 -3.05849 -0.00005 -0.00053 0.00211 0.00159 -3.05689 D21 1.23354 -0.00017 -0.00082 0.00143 0.00064 1.23418 D22 -2.99959 0.00001 0.00200 0.00132 0.00337 -2.99622 D23 1.08834 0.00014 -0.00056 0.00264 0.00215 1.09048 D24 -0.90283 0.00002 -0.00085 0.00196 0.00119 -0.90163 D25 1.27975 -0.00016 0.00277 0.00071 0.00342 1.28317 D26 -0.91551 -0.00003 0.00021 0.00204 0.00219 -0.91332 D27 -2.90667 -0.00014 -0.00008 0.00136 0.00124 -2.90543 D28 -0.00002 0.00000 0.00005 -0.00001 0.00004 0.00001 D29 -2.89769 0.00003 -0.00015 -0.00419 -0.00436 -2.90205 D30 2.89770 -0.00004 0.00013 0.00419 0.00433 2.90203 D31 0.00004 0.00000 -0.00007 0.00000 -0.00007 -0.00003 D32 1.89627 0.00009 0.00366 0.00457 0.00824 1.90451 D33 -0.11731 -0.00016 -0.00762 0.00475 -0.00280 -0.12011 D34 -2.73551 0.00053 0.01822 0.00674 0.02487 -2.71064 D35 -1.00000 0.00008 0.00365 -0.00024 0.00342 -0.99658 D36 -3.01358 -0.00017 -0.00762 -0.00006 -0.00762 -3.02120 D37 0.65140 0.00053 0.01821 0.00193 0.02005 0.67145 D38 -1.89629 -0.00009 -0.00370 -0.00456 -0.00827 -1.90456 D39 0.11748 0.00015 0.00737 -0.00475 0.00255 0.12003 D40 2.73551 -0.00054 -0.01821 -0.00675 -0.02488 2.71063 D41 0.99991 -0.00008 -0.00357 0.00024 -0.00334 0.99657 D42 3.01369 0.00017 0.00749 0.00005 0.00748 3.02117 D43 -0.65147 -0.00053 -0.01809 -0.00195 -0.01995 -0.67142 Item Value Threshold Converged? Maximum Force 0.001773 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.034005 0.001800 NO RMS Displacement 0.008838 0.001200 NO Predicted change in Energy=-9.601514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540324 -0.703500 -0.222560 2 1 0 2.088991 -1.230551 0.553939 3 1 0 1.483687 -1.231545 -1.168963 4 6 0 1.540566 0.703040 -0.222389 5 1 0 2.089369 1.229684 0.554292 6 1 0 1.484245 1.231333 -1.168671 7 1 0 -1.893255 -1.213309 -1.062202 8 1 0 -1.892867 1.214025 -1.062105 9 6 0 -1.327248 -0.696188 -0.288264 10 6 0 -1.327021 0.696658 -0.288215 11 1 0 -0.369524 -2.508849 0.369474 12 1 0 -0.147802 -1.077396 1.472747 13 1 0 -0.368695 2.508957 0.369669 14 1 0 -0.147476 1.077346 1.472845 15 6 0 -0.414661 -1.427485 0.480208 16 6 0 -0.414219 1.427604 0.480337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087092 0.000000 3 H 1.085227 1.826139 0.000000 4 C 1.406540 2.154584 2.154497 0.000000 5 H 2.154565 2.460235 3.064980 1.087094 0.000000 6 H 2.154495 3.064959 2.462878 1.085225 1.826138 7 H 3.571326 4.297731 3.378678 4.021045 4.943942 8 H 4.021012 4.943961 4.170533 3.571371 4.297812 9 C 2.868333 3.558868 2.993926 3.191635 4.011502 10 C 3.191617 4.011545 3.520478 2.868349 3.558883 11 H 2.693938 2.777115 2.726295 3.783513 4.478497 12 H 2.421494 2.422997 3.108722 2.982286 3.342322 13 H 3.783513 4.478627 4.448603 2.693909 2.777176 14 H 2.982361 3.342539 3.869214 2.421448 2.422895 15 C 2.200000 2.512468 2.522277 2.975852 3.651876 16 C 2.975887 3.652022 3.659687 2.200000 2.512487 6 7 8 9 10 6 H 0.000000 7 H 4.170745 0.000000 8 H 3.378838 2.427334 0.000000 9 C 3.520646 1.089385 2.137210 0.000000 10 C 2.994043 2.137207 1.089384 1.392847 0.000000 11 H 4.448742 2.459650 4.269635 2.153043 3.409491 12 H 3.869225 3.080754 3.836840 2.153502 2.763840 13 H 2.726207 4.269638 2.459661 3.409495 2.153051 14 H 3.108671 3.836836 3.080754 2.763836 2.153504 15 C 3.659776 2.147357 3.397264 1.399343 2.436157 16 C 2.522284 3.397263 2.147358 2.436157 1.399343 11 12 13 14 15 11 H 0.000000 12 H 1.820831 0.000000 13 H 5.017806 3.758658 0.000000 14 H 3.758660 2.154743 1.820836 0.000000 15 C 1.087955 1.085776 3.938263 2.707563 0.000000 16 C 3.938267 2.707560 1.087955 1.085773 2.855089 16 16 C 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 1.541355 -0.703272 -0.228434 2 1 0 2.093458 -1.230188 0.545718 3 1 0 1.480716 -1.231382 -1.174553 4 6 0 1.541368 0.703268 -0.228347 5 1 0 2.093435 1.230047 0.545926 6 1 0 1.480874 1.231496 -1.174407 7 1 0 -1.895736 -1.213690 -1.053206 8 1 0 -1.895744 1.213644 -1.053252 9 6 0 -1.326475 -0.696431 -0.281750 10 6 0 -1.326475 0.696415 -0.281783 11 1 0 -0.365623 -2.508897 0.371950 12 1 0 -0.139371 -1.077343 1.474172 13 1 0 -0.365612 2.508909 0.371849 14 1 0 -0.139396 1.077399 1.474142 15 6 0 -0.410457 -1.427534 0.482815 16 6 0 -0.410481 1.427555 0.482776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753396 3.5326962 2.2909674 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 224.6972392920 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000521 -0.000041 Ang= 0.06 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545339567 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0107 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 -0.009918561 -0.004265538 0.003383984 2 1 0.000015206 0.000196364 -0.000101690 3 1 0.000098305 0.000195133 0.000081540 4 6 -0.009909292 0.004266836 0.003386084 5 1 0.000015928 -0.000195392 -0.000103662 6 1 0.000094709 -0.000194210 0.000080950 7 1 0.000073524 0.000038374 0.000250075 8 1 0.000073921 -0.000038460 0.000249120 9 6 0.000127542 0.000437997 -0.000511706 10 6 0.000125799 -0.000436860 -0.000507761 11 1 -0.000010261 0.000197932 -0.000095758 12 1 -0.000029340 -0.000071177 -0.000140006 13 1 -0.000012105 -0.000198102 -0.000094692 14 1 -0.000031030 0.000071504 -0.000138577 15 6 0.009641574 0.003426558 -0.002867266 16 6 0.009644081 -0.003430959 -0.002870635 ------------------------------------------------------------------- Cartesian Forces: Max 0.009918561 RMS 0.003172994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010858142 RMS 0.001641135 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= -1.03D-04 DEPred=-9.60D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 6.9468D-01 2.3626D-01 Trust test= 1.08D+00 RLast= 7.88D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00909 0.01406 0.02154 0.02351 0.02668 Eigenvalues --- 0.03270 0.03930 0.04900 0.04962 0.05247 Eigenvalues --- 0.05564 0.06916 0.06942 0.07153 0.07756 Eigenvalues --- 0.08323 0.08395 0.08677 0.09098 0.10421 Eigenvalues --- 0.11457 0.15445 0.15738 0.19771 0.20350 Eigenvalues --- 0.21995 0.36666 0.36667 0.36671 0.36710 Eigenvalues --- 0.36746 0.36875 0.37079 0.37100 0.37110 Eigenvalues --- 0.37941 0.39792 0.46278 0.47001 0.51897 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.03222419D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25117 -0.42534 0.17417 Iteration 1 RMS(Cart)= 0.00130716 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00001568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001568 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05431 -0.00016 -0.00044 0.00006 -0.00038 2.05393 R2 2.05078 -0.00017 -0.00041 0.00003 -0.00039 2.05040 R3 2.65798 0.00062 0.00099 0.00025 0.00124 2.65922 R4 4.15740 -0.01086 0.00000 0.00000 0.00000 4.15740 R5 2.05431 -0.00016 -0.00044 0.00006 -0.00038 2.05393 R6 2.05078 -0.00017 -0.00041 0.00003 -0.00038 2.05040 R7 4.15740 -0.01086 0.00000 0.00000 0.00000 4.15740 R8 2.05864 -0.00023 -0.00061 0.00000 -0.00061 2.05803 R9 2.05864 -0.00023 -0.00061 0.00000 -0.00061 2.05803 R10 2.63210 -0.00077 -0.00004 -0.00140 -0.00144 2.63066 R11 2.64438 -0.00014 0.00042 0.00022 0.00065 2.64502 R12 2.64437 -0.00014 0.00042 0.00022 0.00064 2.64502 R13 2.05594 -0.00019 -0.00046 -0.00001 -0.00047 2.05547 R14 2.05182 -0.00016 -0.00050 0.00019 -0.00031 2.05151 R15 2.05594 -0.00019 -0.00046 -0.00001 -0.00047 2.05547 R16 2.05181 -0.00016 -0.00050 0.00019 -0.00031 2.05151 A1 1.99693 0.00011 -0.00014 0.00059 0.00049 1.99742 A2 2.07676 -0.00025 -0.00061 -0.00074 -0.00135 2.07542 A3 1.63161 -0.00016 0.00106 0.00084 0.00189 1.63351 A4 2.07909 -0.00001 -0.00060 -0.00041 -0.00100 2.07809 A5 1.64294 -0.00016 0.00130 0.00089 0.00219 1.64512 A6 1.90625 0.00057 0.00016 -0.00049 -0.00034 1.90592 A7 2.07673 -0.00024 -0.00061 -0.00073 -0.00133 2.07540 A8 2.07909 -0.00001 -0.00061 -0.00041 -0.00101 2.07809 A9 1.90629 0.00057 0.00016 -0.00051 -0.00035 1.90594 A10 1.99693 0.00011 -0.00014 0.00059 0.00049 1.99741 A11 1.63163 -0.00015 0.00106 0.00084 0.00190 1.63353 A12 1.64294 -0.00016 0.00131 0.00087 0.00218 1.64513 A13 2.06553 0.00018 0.00045 0.00058 0.00103 2.06656 A14 2.07249 0.00007 -0.00062 0.00049 -0.00013 2.07236 A15 2.12055 -0.00026 0.00041 -0.00056 -0.00015 2.12040 A16 2.06554 0.00018 0.00045 0.00058 0.00102 2.06656 A17 2.07249 0.00007 -0.00062 0.00049 -0.00013 2.07236 A18 2.12055 -0.00026 0.00041 -0.00056 -0.00015 2.12040 A19 1.80505 -0.00049 -0.00051 -0.00173 -0.00224 1.80281 A20 1.83145 0.00028 0.00063 -0.00049 0.00014 1.83159 A21 1.53829 0.00007 0.00111 0.00052 0.00162 1.53990 A22 2.08357 -0.00008 -0.00032 -0.00069 -0.00097 2.08260 A23 2.08724 0.00018 -0.00020 0.00105 0.00091 2.08815 A24 1.98594 -0.00001 -0.00022 0.00072 0.00055 1.98649 A25 1.80507 -0.00049 -0.00051 -0.00172 -0.00224 1.80282 A26 1.83141 0.00028 0.00063 -0.00047 0.00015 1.83156 A27 1.53824 0.00007 0.00112 0.00053 0.00164 1.53988 A28 2.08358 -0.00008 -0.00031 -0.00070 -0.00097 2.08261 A29 2.08725 0.00018 -0.00020 0.00105 0.00090 2.08815 A30 1.98595 -0.00001 -0.00021 0.00071 0.00055 1.98650 D1 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00005 D2 2.58596 -0.00024 -0.00254 -0.00087 -0.00342 2.58254 D3 -1.84093 -0.00006 -0.00110 -0.00033 -0.00143 -1.84236 D4 -2.58617 0.00024 0.00256 0.00092 0.00348 -2.58269 D5 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D6 1.85616 0.00018 0.00144 0.00058 0.00202 1.85818 D7 1.84075 0.00006 0.00112 0.00035 0.00148 1.84223 D8 -1.85641 -0.00018 -0.00143 -0.00052 -0.00196 -1.85837 D9 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00008 D10 2.99642 0.00012 -0.00042 0.00155 0.00113 2.99755 D11 -1.09029 -0.00008 -0.00068 -0.00035 -0.00102 -1.09131 D12 0.90183 -0.00004 -0.00051 0.00050 0.00001 0.90184 D13 -1.28297 0.00020 -0.00026 0.00233 0.00206 -1.28091 D14 0.91351 0.00000 -0.00052 0.00043 -0.00010 0.91341 D15 2.90563 0.00004 -0.00035 0.00128 0.00093 2.90656 D16 0.86059 0.00029 -0.00027 0.00213 0.00186 0.86245 D17 3.05707 0.00010 -0.00053 0.00023 -0.00030 3.05677 D18 -1.23399 0.00013 -0.00036 0.00108 0.00073 -1.23326 D19 -0.86040 -0.00029 0.00026 -0.00215 -0.00190 -0.86230 D20 -3.05689 -0.00009 0.00052 -0.00026 0.00026 -3.05663 D21 1.23418 -0.00013 0.00034 -0.00111 -0.00077 1.23340 D22 -2.99622 -0.00012 0.00040 -0.00158 -0.00119 -2.99740 D23 1.09048 0.00008 0.00066 0.00032 0.00097 1.09146 D24 -0.90163 0.00004 0.00049 -0.00053 -0.00006 -0.90170 D25 1.28317 -0.00020 0.00024 -0.00236 -0.00211 1.28106 D26 -0.91332 0.00000 0.00050 -0.00046 0.00005 -0.91326 D27 -2.90543 -0.00004 0.00033 -0.00131 -0.00098 -2.90642 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -2.90205 0.00007 -0.00106 -0.00252 -0.00358 -2.90562 D30 2.90203 -0.00007 0.00106 0.00252 0.00358 2.90561 D31 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D32 1.90451 0.00011 0.00126 -0.00004 0.00121 1.90572 D33 -0.12011 0.00016 0.00099 0.00224 0.00322 -0.11689 D34 -2.71064 -0.00004 0.00219 -0.00014 0.00206 -2.70858 D35 -0.99658 0.00016 0.00005 -0.00259 -0.00254 -0.99912 D36 -3.02120 0.00022 -0.00022 -0.00031 -0.00054 -3.02174 D37 0.67145 0.00001 0.00098 -0.00269 -0.00169 0.66976 D38 -1.90456 -0.00011 -0.00125 0.00006 -0.00119 -1.90576 D39 0.12003 -0.00016 -0.00100 -0.00220 -0.00319 0.11684 D40 2.71063 0.00004 -0.00219 0.00014 -0.00207 2.70856 D41 0.99657 -0.00016 -0.00004 0.00258 0.00254 0.99911 D42 3.02117 -0.00021 0.00021 0.00032 0.00054 3.02171 D43 -0.67142 -0.00002 -0.00098 0.00266 0.00166 -0.66975 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002671 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-4.140188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539487 -0.703830 -0.222964 2 1 0 2.090258 -1.229494 0.552707 3 1 0 1.483911 -1.230836 -1.169775 4 6 0 1.539729 0.703368 -0.222812 5 1 0 2.090649 1.228657 0.553009 6 1 0 1.484433 1.230597 -1.169515 7 1 0 -1.892166 -1.213749 -1.062386 8 1 0 -1.891772 1.214480 -1.062276 9 6 0 -1.325945 -0.695804 -0.289610 10 6 0 -1.325718 0.696280 -0.289549 11 1 0 -0.370690 -2.508241 0.370719 12 1 0 -0.149213 -1.076884 1.474133 13 1 0 -0.369862 2.508345 0.370940 14 1 0 -0.148890 1.076820 1.474244 15 6 0 -0.415124 -1.427109 0.481569 16 6 0 -0.414674 1.427221 0.481708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086893 0.000000 3 H 1.085023 1.826090 0.000000 4 C 1.407198 2.154174 2.154299 0.000000 5 H 2.154163 2.458150 3.063531 1.086894 0.000000 6 H 2.154298 3.063514 2.461433 1.085023 1.826087 7 H 3.569438 4.297496 3.377828 4.019717 4.943447 8 H 4.019689 4.943455 4.169696 3.569473 4.297561 9 C 2.866217 3.558758 2.992698 3.189707 4.010819 10 C 3.189692 4.010846 3.518890 2.866232 3.558777 11 H 2.693907 2.779313 2.728448 3.783704 4.478373 12 H 2.423018 2.426426 3.111438 2.983529 3.343795 13 H 3.783702 4.478466 4.448792 2.693885 2.779364 14 H 2.983596 3.343964 3.870679 2.422993 2.426368 15 C 2.200000 2.514170 2.524241 2.975993 3.651999 16 C 2.976018 3.652103 3.660230 2.200000 2.514191 6 7 8 9 10 6 H 0.000000 7 H 4.169860 0.000000 8 H 3.377947 2.428230 0.000000 9 C 3.519017 1.089063 2.136904 0.000000 10 C 2.992789 2.136902 1.089063 1.392084 0.000000 11 H 4.448901 2.458534 4.269171 2.152551 3.408370 12 H 3.870678 3.080674 3.836696 2.154231 2.763847 13 H 2.728379 4.269170 2.458537 3.408370 2.152553 14 H 3.111407 3.836693 3.080670 2.763844 2.154229 15 C 3.660300 2.147318 3.397344 1.399685 2.435690 16 C 2.524244 3.397342 2.147317 2.435689 1.399684 11 12 13 14 15 11 H 0.000000 12 H 1.820813 0.000000 13 H 5.016586 3.757604 0.000000 14 H 3.757609 2.153704 1.820816 0.000000 15 C 1.087708 1.085611 3.937268 2.706648 0.000000 16 C 3.937272 2.706643 1.087707 1.085610 2.854330 16 16 C 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 1.540564 -0.703602 -0.228418 2 1 0 2.094600 -1.229130 0.545017 3 1 0 1.481188 -1.230674 -1.174962 4 6 0 1.540577 0.703596 -0.228350 5 1 0 2.094592 1.229021 0.545172 6 1 0 1.481310 1.230759 -1.174850 7 1 0 -1.894422 -1.214130 -1.053717 8 1 0 -1.894424 1.214099 -1.053753 9 6 0 -1.325118 -0.696046 -0.283302 10 6 0 -1.325118 0.696037 -0.283325 11 1 0 -0.366866 -2.508289 0.373208 12 1 0 -0.141095 -1.076829 1.475619 13 1 0 -0.366854 2.508297 0.373128 14 1 0 -0.141122 1.076875 1.475600 15 6 0 -0.411021 -1.427157 0.484175 16 6 0 -0.411035 1.427172 0.484143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744531 3.5342532 2.2927520 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 224.7180228752 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000164 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.545345548 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0106 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 -0.010011022 -0.003836521 0.003542991 2 1 0.000025003 0.000037230 -0.000006838 3 1 0.000014287 0.000032680 0.000007453 4 6 -0.010004805 0.003839045 0.003542604 5 1 0.000025350 -0.000036908 -0.000007712 6 1 0.000011734 -0.000032507 0.000007787 7 1 0.000030287 -0.000030967 0.000040110 8 1 0.000030583 0.000030692 0.000039631 9 6 0.000069794 0.000101394 -0.000082985 10 6 0.000068455 -0.000101076 -0.000082170 11 1 0.000021455 0.000024067 -0.000037867 12 1 -0.000010186 -0.000020434 -0.000063162 13 1 0.000020323 -0.000023598 -0.000037024 14 1 -0.000010745 0.000020754 -0.000062458 15 6 0.009858943 0.003569647 -0.003399705 16 6 0.009860546 -0.003573496 -0.003400656 ------------------------------------------------------------------- Cartesian Forces: Max 0.010011022 RMS 0.003221062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011066974 RMS 0.001669276 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.98D-06 DEPred=-4.14D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 6.9468D-01 4.1064D-02 Trust test= 1.44D+00 RLast= 1.37D-02 DXMaxT set to 4.13D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00909 0.01407 0.02168 0.02350 0.02667 Eigenvalues --- 0.03307 0.03934 0.04451 0.04912 0.05010 Eigenvalues --- 0.05257 0.06824 0.06921 0.07150 0.07671 Eigenvalues --- 0.08174 0.08312 0.08669 0.09083 0.10408 Eigenvalues --- 0.11440 0.15460 0.15567 0.19683 0.19767 Eigenvalues --- 0.20338 0.36660 0.36666 0.36671 0.36702 Eigenvalues --- 0.36746 0.36974 0.37078 0.37080 0.37110 Eigenvalues --- 0.38148 0.39645 0.46271 0.47093 0.53830 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.22945928D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26452 -0.21601 -0.11422 0.06571 Iteration 1 RMS(Cart)= 0.00066156 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000805 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05393 -0.00001 -0.00023 0.00018 -0.00005 2.05388 R2 2.05040 -0.00002 -0.00023 0.00014 -0.00010 2.05030 R3 2.65922 0.00050 0.00032 0.00011 0.00043 2.65964 R4 4.15740 -0.01107 0.00000 0.00000 0.00000 4.15740 R5 2.05393 -0.00001 -0.00023 0.00017 -0.00005 2.05388 R6 2.05040 -0.00002 -0.00023 0.00013 -0.00010 2.05030 R7 4.15740 -0.01107 0.00000 0.00000 0.00000 4.15740 R8 2.05803 -0.00003 -0.00033 0.00019 -0.00014 2.05789 R9 2.05803 -0.00003 -0.00033 0.00019 -0.00014 2.05789 R10 2.63066 -0.00038 -0.00010 -0.00012 -0.00022 2.63044 R11 2.64502 -0.00020 0.00004 0.00007 0.00011 2.64513 R12 2.64502 -0.00020 0.00004 0.00007 0.00011 2.64513 R13 2.05547 -0.00002 -0.00025 0.00016 -0.00009 2.05538 R14 2.05151 -0.00007 -0.00026 0.00003 -0.00022 2.05128 R15 2.05547 -0.00002 -0.00026 0.00016 -0.00009 2.05538 R16 2.05151 -0.00007 -0.00026 0.00003 -0.00022 2.05128 A1 1.99742 0.00006 0.00019 -0.00001 0.00020 1.99762 A2 2.07542 -0.00020 -0.00034 -0.00015 -0.00048 2.07493 A3 1.63351 -0.00022 0.00031 0.00031 0.00061 1.63412 A4 2.07809 0.00003 -0.00027 -0.00007 -0.00033 2.07776 A5 1.64512 -0.00025 0.00044 0.00001 0.00045 1.64557 A6 1.90592 0.00062 0.00002 0.00012 0.00014 1.90606 A7 2.07540 -0.00020 -0.00033 -0.00015 -0.00047 2.07493 A8 2.07809 0.00003 -0.00027 -0.00006 -0.00033 2.07776 A9 1.90594 0.00062 0.00002 0.00011 0.00013 1.90607 A10 1.99741 0.00006 0.00019 -0.00001 0.00020 1.99762 A11 1.63353 -0.00022 0.00031 0.00030 0.00061 1.63414 A12 1.64513 -0.00025 0.00043 0.00000 0.00044 1.64556 A13 2.06656 0.00016 0.00033 0.00002 0.00035 2.06691 A14 2.07236 0.00010 -0.00020 -0.00035 -0.00056 2.07180 A15 2.12040 -0.00030 0.00012 0.00024 0.00036 2.12076 A16 2.06656 0.00016 0.00033 0.00002 0.00034 2.06691 A17 2.07236 0.00010 -0.00021 -0.00035 -0.00056 2.07180 A18 2.12040 -0.00030 0.00012 0.00024 0.00036 2.12076 A19 1.80281 -0.00036 -0.00105 -0.00031 -0.00136 1.80144 A20 1.83159 0.00027 -0.00006 -0.00018 -0.00024 1.83135 A21 1.53990 -0.00002 0.00027 0.00023 0.00049 1.54039 A22 2.08260 -0.00005 -0.00017 0.00001 -0.00014 2.08246 A23 2.08815 0.00014 0.00043 0.00000 0.00045 2.08860 A24 1.98649 -0.00001 0.00020 0.00015 0.00037 1.98686 A25 1.80282 -0.00036 -0.00104 -0.00032 -0.00136 1.80146 A26 1.83156 0.00027 -0.00005 -0.00017 -0.00023 1.83134 A27 1.53988 -0.00002 0.00027 0.00023 0.00050 1.54038 A28 2.08261 -0.00005 -0.00017 0.00001 -0.00014 2.08247 A29 2.08815 0.00014 0.00042 0.00000 0.00045 2.08860 A30 1.98650 -0.00001 0.00020 0.00014 0.00036 1.98686 D1 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00004 D2 2.58254 -0.00017 -0.00064 -0.00042 -0.00107 2.58147 D3 -1.84236 -0.00004 -0.00022 -0.00037 -0.00060 -1.84296 D4 -2.58269 0.00017 0.00066 0.00045 0.00112 -2.58157 D5 -0.00010 0.00000 0.00002 0.00002 0.00004 -0.00006 D6 1.85818 0.00013 0.00043 0.00007 0.00051 1.85869 D7 1.84223 0.00004 0.00023 0.00039 0.00063 1.84286 D8 -1.85837 -0.00013 -0.00041 -0.00004 -0.00045 -1.85882 D9 -0.00008 0.00000 0.00000 0.00001 0.00002 -0.00007 D10 2.99755 0.00010 0.00030 -0.00015 0.00015 2.99770 D11 -1.09131 0.00000 -0.00042 -0.00038 -0.00080 -1.09211 D12 0.90184 0.00000 -0.00013 -0.00018 -0.00030 0.90154 D13 -1.28091 0.00012 0.00061 -0.00013 0.00047 -1.28044 D14 0.91341 0.00001 -0.00012 -0.00036 -0.00048 0.91293 D15 2.90656 0.00002 0.00018 -0.00016 0.00002 2.90658 D16 0.86245 0.00023 0.00053 -0.00016 0.00036 0.86281 D17 3.05677 0.00013 -0.00020 -0.00039 -0.00059 3.05618 D18 -1.23326 0.00013 0.00010 -0.00019 -0.00009 -1.23335 D19 -0.86230 -0.00023 -0.00054 0.00014 -0.00039 -0.86269 D20 -3.05663 -0.00013 0.00019 0.00037 0.00056 -3.05607 D21 1.23340 -0.00013 -0.00010 0.00017 0.00006 1.23347 D22 -2.99740 -0.00010 -0.00032 0.00013 -0.00019 -2.99759 D23 1.09146 0.00000 0.00041 0.00036 0.00076 1.09222 D24 -0.90170 0.00000 0.00011 0.00016 0.00026 -0.90143 D25 1.28106 -0.00012 -0.00062 0.00011 -0.00051 1.28055 D26 -0.91326 -0.00001 0.00010 0.00033 0.00044 -0.91282 D27 -2.90642 -0.00002 -0.00019 0.00014 -0.00005 -2.90647 D28 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D29 -2.90562 0.00018 -0.00114 0.00053 -0.00062 -2.90624 D30 2.90561 -0.00018 0.00115 -0.00053 0.00062 2.90623 D31 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D32 1.90572 0.00014 0.00041 -0.00043 -0.00002 1.90570 D33 -0.11689 0.00009 0.00136 0.00001 0.00136 -0.11553 D34 -2.70858 -0.00007 0.00022 -0.00035 -0.00012 -2.70870 D35 -0.99912 0.00031 -0.00081 0.00004 -0.00077 -0.99990 D36 -3.02174 0.00026 0.00013 0.00049 0.00061 -3.02112 D37 0.66976 0.00010 -0.00101 0.00013 -0.00087 0.66889 D38 -1.90576 -0.00014 -0.00041 0.00044 0.00004 -1.90572 D39 0.11684 -0.00009 -0.00134 0.00000 -0.00133 0.11551 D40 2.70856 0.00007 -0.00022 0.00035 0.00012 2.70869 D41 0.99911 -0.00031 0.00081 -0.00004 0.00077 0.99988 D42 3.02171 -0.00026 -0.00012 -0.00048 -0.00060 3.02111 D43 -0.66975 -0.00010 0.00099 -0.00013 0.00086 -0.66890 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002297 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-6.508512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538804 -0.703943 -0.223073 2 1 0 2.090505 -1.229129 0.552224 3 1 0 1.483296 -1.230624 -1.170010 4 6 0 1.539050 0.703481 -0.222935 5 1 0 2.090907 1.228315 0.552488 6 1 0 1.483785 1.230366 -1.169774 7 1 0 -1.890956 -1.213982 -1.062639 8 1 0 -1.890557 1.214723 -1.062522 9 6 0 -1.325235 -0.695743 -0.289794 10 6 0 -1.325007 0.696224 -0.289726 11 1 0 -0.370872 -2.508514 0.370662 12 1 0 -0.149604 -1.077584 1.474801 13 1 0 -0.370046 2.508616 0.370906 14 1 0 -0.149275 1.077510 1.474918 15 6 0 -0.415420 -1.427510 0.482235 16 6 0 -0.414960 1.427617 0.482381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086866 0.000000 3 H 1.084972 1.826142 0.000000 4 C 1.407423 2.154055 2.154256 0.000000 5 H 2.154050 2.457443 3.063098 1.086867 0.000000 6 H 2.154257 3.063087 2.460990 1.084973 1.826140 7 H 3.567670 4.296515 3.376000 4.018296 4.942538 8 H 4.018267 4.942536 4.168231 3.567699 4.296568 9 C 2.864828 3.558197 2.991441 3.188483 4.010170 10 C 3.188468 4.010185 3.517699 2.864845 3.558218 11 H 2.693670 2.779957 2.728481 3.783790 4.478538 12 H 2.423449 2.427386 3.112042 2.984301 3.344805 13 H 3.783788 4.478607 4.448731 2.693661 2.780006 14 H 2.984352 3.344931 3.871487 2.423437 2.427352 15 C 2.200000 2.514739 2.524639 2.976296 3.652399 16 C 2.976308 3.652469 3.660603 2.200000 2.514758 6 7 8 9 10 6 H 0.000000 7 H 4.168356 0.000000 8 H 3.376082 2.428705 0.000000 9 C 3.517791 1.088991 2.136956 0.000000 10 C 2.991506 2.136955 1.088991 1.391967 0.000000 11 H 4.448811 2.457808 4.269186 2.152475 3.408347 12 H 3.871481 3.080505 3.837134 2.154461 2.764330 13 H 2.728426 4.269186 2.457809 3.408347 2.152475 14 H 3.112017 3.837132 3.080502 2.764329 2.154459 15 C 3.660659 2.146960 3.397602 1.399741 2.435882 16 C 2.524630 3.397602 2.146960 2.435881 1.399740 11 12 13 14 15 11 H 0.000000 12 H 1.820891 0.000000 13 H 5.017130 3.758724 0.000000 14 H 3.758731 2.155094 1.820891 0.000000 15 C 1.087659 1.085492 3.937961 2.707652 0.000000 16 C 3.937963 2.707645 1.087659 1.085492 2.855128 16 16 C 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 1.539970 -0.703721 -0.228369 2 1 0 2.094813 -1.228773 0.544772 3 1 0 1.480803 -1.230468 -1.175049 4 6 0 1.539992 0.703702 -0.228317 5 1 0 2.094826 1.228671 0.544889 6 1 0 1.480902 1.230522 -1.174961 7 1 0 -1.893000 -1.214355 -1.054346 8 1 0 -1.892987 1.214349 -1.054375 9 6 0 -1.324312 -0.695981 -0.283773 10 6 0 -1.324306 0.695987 -0.283789 11 1 0 -0.367058 -2.508560 0.373014 12 1 0 -0.141657 -1.077528 1.476185 13 1 0 -0.367030 2.508570 0.372957 14 1 0 -0.141670 1.077565 1.476173 15 6 0 -0.411337 -1.427557 0.484698 16 6 0 -0.411331 1.427571 0.484673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3722901 3.5361341 2.2934457 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 224.7241348362 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\Diels-Alder\HEXENE_TS_FREEZE_1_OPT_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000075 0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.545346254 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0106 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 -0.009972755 -0.003668185 0.003596598 2 1 0.000016345 -0.000004197 0.000004018 3 1 -0.000007204 -0.000014608 -0.000004612 4 6 -0.009969722 0.003671025 0.003595800 5 1 0.000016506 0.000004304 0.000003680 6 1 -0.000008382 0.000014451 -0.000004414 7 1 -0.000001499 -0.000009487 -0.000020592 8 1 -0.000001349 0.000009393 -0.000020683 9 6 0.000004737 0.000028286 0.000019079 10 6 0.000004459 -0.000028305 0.000018853 11 1 0.000008853 -0.000004673 -0.000006595 12 1 -0.000000853 0.000006282 0.000009245 13 1 0.000008478 0.000004910 -0.000006238 14 1 -0.000000958 -0.000006189 0.000009378 15 6 0.009951837 0.003677999 -0.003596952 16 6 0.009951504 -0.003681006 -0.003596566 ------------------------------------------------------------------- Cartesian Forces: Max 0.009972755 RMS 0.003236111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011084638 RMS 0.001671520 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.05D-07 DEPred=-6.51D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.82D-03 DXMaxT set to 4.13D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00910 0.01424 0.02193 0.02350 0.02666 Eigenvalues --- 0.03245 0.03929 0.03951 0.04915 0.05025 Eigenvalues --- 0.05261 0.06776 0.06922 0.07148 0.07688 Eigenvalues --- 0.08210 0.08307 0.08668 0.09074 0.10399 Eigenvalues --- 0.11364 0.15463 0.15627 0.19078 0.19769 Eigenvalues --- 0.20333 0.36666 0.36671 0.36683 0.36697 Eigenvalues --- 0.36746 0.36963 0.37079 0.37110 0.37159 Eigenvalues --- 0.38983 0.39600 0.46271 0.47233 0.53221 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.87588684D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28138 -0.33566 0.02988 0.04740 -0.02300 Iteration 1 RMS(Cart)= 0.00017159 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000250 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05388 0.00001 0.00006 -0.00002 0.00004 2.05392 R2 2.05030 0.00001 0.00004 -0.00001 0.00003 2.05033 R3 2.65964 0.00040 -0.00001 0.00000 -0.00001 2.65963 R4 4.15740 -0.01108 0.00000 0.00000 0.00000 4.15740 R5 2.05388 0.00001 0.00006 -0.00002 0.00004 2.05392 R6 2.05030 0.00001 0.00004 -0.00001 0.00003 2.05033 R7 4.15740 -0.01108 0.00000 0.00000 0.00000 4.15740 R8 2.05789 0.00002 0.00006 -0.00001 0.00006 2.05795 R9 2.05789 0.00002 0.00006 -0.00001 0.00006 2.05795 R10 2.63044 -0.00041 -0.00004 0.00000 -0.00003 2.63040 R11 2.64513 -0.00021 -0.00001 0.00001 0.00000 2.64513 R12 2.64513 -0.00020 0.00000 0.00001 0.00000 2.64513 R13 2.05538 0.00001 0.00005 -0.00004 0.00001 2.05539 R14 2.05128 0.00001 0.00002 0.00001 0.00002 2.05131 R15 2.05538 0.00001 0.00005 -0.00004 0.00001 2.05539 R16 2.05128 0.00001 0.00002 0.00001 0.00002 2.05131 A1 1.99762 0.00004 0.00003 -0.00006 -0.00004 1.99758 A2 2.07493 -0.00019 -0.00003 -0.00001 -0.00004 2.07489 A3 1.63412 -0.00022 0.00004 0.00011 0.00015 1.63427 A4 2.07776 0.00006 0.00000 0.00006 0.00006 2.07782 A5 1.64557 -0.00026 -0.00005 -0.00009 -0.00014 1.64543 A6 1.90606 0.00059 0.00003 -0.00001 0.00002 1.90608 A7 2.07493 -0.00019 -0.00003 -0.00001 -0.00004 2.07489 A8 2.07776 0.00006 0.00000 0.00006 0.00006 2.07782 A9 1.90607 0.00059 0.00003 -0.00001 0.00001 1.90609 A10 1.99762 0.00004 0.00003 -0.00005 -0.00003 1.99758 A11 1.63414 -0.00022 0.00004 0.00010 0.00014 1.63429 A12 1.64556 -0.00026 -0.00005 -0.00009 -0.00014 1.64542 A13 2.06691 0.00014 0.00000 -0.00002 -0.00001 2.06689 A14 2.07180 0.00018 -0.00008 0.00001 -0.00007 2.07173 A15 2.12076 -0.00036 0.00005 -0.00002 0.00003 2.12079 A16 2.06691 0.00014 0.00000 -0.00002 -0.00001 2.06689 A17 2.07180 0.00018 -0.00008 0.00001 -0.00007 2.07173 A18 2.12076 -0.00036 0.00005 -0.00002 0.00003 2.12079 A19 1.80144 -0.00023 -0.00015 -0.00003 -0.00018 1.80127 A20 1.83135 0.00025 -0.00010 -0.00006 -0.00015 1.83119 A21 1.54039 -0.00008 0.00001 0.00009 0.00011 1.54050 A22 2.08246 -0.00008 0.00002 0.00001 0.00002 2.08249 A23 2.08860 0.00013 0.00006 -0.00002 0.00003 2.08863 A24 1.98686 -0.00001 0.00008 0.00001 0.00008 1.98694 A25 1.80146 -0.00023 -0.00015 -0.00003 -0.00018 1.80128 A26 1.83134 0.00025 -0.00009 -0.00006 -0.00015 1.83119 A27 1.54038 -0.00008 0.00001 0.00009 0.00011 1.54049 A28 2.08247 -0.00008 0.00002 0.00001 0.00002 2.08249 A29 2.08860 0.00013 0.00006 -0.00002 0.00003 2.08863 A30 1.98686 -0.00001 0.00008 0.00001 0.00007 1.98694 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 2.58147 -0.00014 -0.00001 -0.00002 -0.00003 2.58144 D3 -1.84296 -0.00002 -0.00005 -0.00011 -0.00016 -1.84312 D4 -2.58157 0.00014 0.00002 0.00004 0.00006 -2.58152 D5 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D6 1.85869 0.00012 -0.00003 -0.00008 -0.00011 1.85857 D7 1.84286 0.00002 0.00006 0.00013 0.00018 1.84304 D8 -1.85882 -0.00011 0.00005 0.00010 0.00015 -1.85867 D9 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00005 D10 2.99770 0.00011 0.00001 0.00008 0.00008 2.99779 D11 -1.09211 0.00002 -0.00010 0.00005 -0.00005 -1.09216 D12 0.90154 0.00002 -0.00003 0.00007 0.00004 0.90158 D13 -1.28044 0.00010 0.00002 0.00002 0.00005 -1.28039 D14 0.91293 0.00002 -0.00008 -0.00001 -0.00009 0.91284 D15 2.90658 0.00001 -0.00001 0.00002 0.00001 2.90659 D16 0.86281 0.00024 0.00001 0.00004 0.00005 0.86286 D17 3.05618 0.00015 -0.00009 0.00001 -0.00008 3.05610 D18 -1.23335 0.00015 -0.00003 0.00004 0.00001 -1.23334 D19 -0.86269 -0.00024 -0.00002 -0.00006 -0.00008 -0.86277 D20 -3.05607 -0.00015 0.00009 -0.00003 0.00006 -3.05601 D21 1.23347 -0.00015 0.00002 -0.00006 -0.00004 1.23343 D22 -2.99759 -0.00011 -0.00001 -0.00009 -0.00011 -2.99770 D23 1.09222 -0.00002 0.00009 -0.00007 0.00003 1.09225 D24 -0.90143 -0.00002 0.00002 -0.00009 -0.00007 -0.90150 D25 1.28055 -0.00010 -0.00003 -0.00004 -0.00007 1.28048 D26 -0.91282 -0.00002 0.00007 -0.00001 0.00006 -0.91276 D27 -2.90647 -0.00001 0.00001 -0.00004 -0.00003 -2.90650 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.90624 0.00020 0.00012 0.00012 0.00025 -2.90599 D30 2.90623 -0.00020 -0.00012 -0.00012 -0.00024 2.90599 D31 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D32 1.90570 0.00015 -0.00017 -0.00018 -0.00035 1.90535 D33 -0.11553 0.00004 0.00005 -0.00009 -0.00004 -0.11557 D34 -2.70870 -0.00005 -0.00022 -0.00010 -0.00031 -2.70902 D35 -0.99990 0.00035 -0.00006 -0.00005 -0.00011 -1.00000 D36 -3.02112 0.00025 0.00016 0.00004 0.00020 -3.02092 D37 0.66889 0.00015 -0.00011 0.00003 -0.00008 0.66881 D38 -1.90572 -0.00015 0.00017 0.00018 0.00035 -1.90537 D39 0.11551 -0.00004 -0.00005 0.00010 0.00005 0.11556 D40 2.70869 0.00005 0.00022 0.00010 0.00032 2.70900 D41 0.99988 -0.00035 0.00006 0.00006 0.00011 0.99999 D42 3.02111 -0.00025 -0.00016 -0.00003 -0.00019 3.02092 D43 -0.66890 -0.00015 0.00010 -0.00003 0.00008 -0.66882 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.035416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4074 -DE/DX = 0.0004 ! ! R4 R(1,15) 2.2 -DE/DX = -0.0111 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.085 -DE/DX = 0.0 ! ! R7 R(4,16) 2.2 -DE/DX = -0.0111 ! ! R8 R(7,9) 1.089 -DE/DX = 0.0 ! ! R9 R(8,10) 1.089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.392 -DE/DX = -0.0004 ! ! R11 R(9,15) 1.3997 -DE/DX = -0.0002 ! ! R12 R(10,16) 1.3997 -DE/DX = -0.0002 ! ! R13 R(11,15) 1.0877 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0855 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4552 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.885 -DE/DX = -0.0002 ! ! A3 A(2,1,15) 93.6283 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 119.047 -DE/DX = 0.0001 ! ! A5 A(3,1,15) 94.2843 -DE/DX = -0.0003 ! ! A6 A(4,1,15) 109.2092 -DE/DX = 0.0006 ! ! A7 A(1,4,5) 118.8845 -DE/DX = -0.0002 ! ! A8 A(1,4,6) 119.047 -DE/DX = 0.0001 ! ! A9 A(1,4,16) 109.2099 -DE/DX = 0.0006 ! ! A10 A(5,4,6) 114.455 -DE/DX = 0.0 ! ! A11 A(5,4,16) 93.6294 -DE/DX = -0.0002 ! ! A12 A(6,4,16) 94.2838 -DE/DX = -0.0003 ! ! A13 A(7,9,10) 118.425 -DE/DX = 0.0001 ! ! A14 A(7,9,15) 118.7053 -DE/DX = 0.0002 ! ! A15 A(10,9,15) 121.5105 -DE/DX = -0.0004 ! ! A16 A(8,10,9) 118.425 -DE/DX = 0.0001 ! ! A17 A(8,10,16) 118.7054 -DE/DX = 0.0002 ! ! A18 A(9,10,16) 121.5104 -DE/DX = -0.0004 ! ! A19 A(1,15,9) 103.2151 -DE/DX = -0.0002 ! ! A20 A(1,15,11) 104.9284 -DE/DX = 0.0002 ! ! A21 A(1,15,12) 88.258 -DE/DX = -0.0001 ! ! A22 A(9,15,11) 119.3164 -DE/DX = -0.0001 ! ! A23 A(9,15,12) 119.6681 -DE/DX = 0.0001 ! ! A24 A(11,15,12) 113.8387 -DE/DX = 0.0 ! ! A25 A(4,16,10) 103.2161 -DE/DX = -0.0002 ! ! A26 A(4,16,13) 104.9278 -DE/DX = 0.0002 ! ! A27 A(4,16,14) 88.2573 -DE/DX = -0.0001 ! ! A28 A(10,16,13) 119.3165 -DE/DX = -0.0001 ! ! A29 A(10,16,14) 119.6679 -DE/DX = 0.0001 ! ! A30 A(13,16,14) 113.8388 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 147.9074 -DE/DX = -0.0001 ! ! D3 D(2,1,4,16) -105.5939 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -147.9132 -DE/DX = 0.0001 ! ! D5 D(3,1,4,6) -0.0036 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 106.495 -DE/DX = 0.0001 ! ! D7 D(15,1,4,5) 105.588 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -106.5025 -DE/DX = -0.0001 ! ! D9 D(15,1,4,16) -0.0038 -DE/DX = 0.0 ! ! D10 D(2,1,15,9) 171.7558 -DE/DX = 0.0001 ! ! D11 D(2,1,15,11) -62.5734 -DE/DX = 0.0 ! ! D12 D(2,1,15,12) 51.6544 -DE/DX = 0.0 ! ! D13 D(3,1,15,9) -73.3637 -DE/DX = 0.0001 ! ! D14 D(3,1,15,11) 52.3071 -DE/DX = 0.0 ! ! D15 D(3,1,15,12) 166.5349 -DE/DX = 0.0 ! ! D16 D(4,1,15,9) 49.4354 -DE/DX = 0.0002 ! ! D17 D(4,1,15,11) 175.1062 -DE/DX = 0.0002 ! ! D18 D(4,1,15,12) -70.666 -DE/DX = 0.0001 ! ! D19 D(1,4,16,10) -49.4288 -DE/DX = -0.0002 ! ! D20 D(1,4,16,13) -175.0998 -DE/DX = -0.0002 ! ! D21 D(1,4,16,14) 70.6724 -DE/DX = -0.0001 ! ! D22 D(5,4,16,10) -171.7494 -DE/DX = -0.0001 ! ! D23 D(5,4,16,13) 62.5795 -DE/DX = 0.0 ! ! D24 D(5,4,16,14) -51.6482 -DE/DX = 0.0 ! ! D25 D(6,4,16,10) 73.3704 -DE/DX = -0.0001 ! ! D26 D(6,4,16,13) -52.3007 -DE/DX = 0.0 ! ! D27 D(6,4,16,14) -166.5284 -DE/DX = 0.0 ! ! D28 D(7,9,10,8) -0.0001 -DE/DX = 0.0 ! ! D29 D(7,9,10,16) -166.5154 -DE/DX = 0.0002 ! ! D30 D(15,9,10,8) 166.5148 -DE/DX = -0.0002 ! ! D31 D(15,9,10,16) -0.0005 -DE/DX = 0.0 ! ! D32 D(7,9,15,1) 109.1885 -DE/DX = 0.0001 ! ! D33 D(7,9,15,11) -6.6194 -DE/DX = 0.0 ! ! D34 D(7,9,15,12) -155.1972 -DE/DX = 0.0 ! ! D35 D(10,9,15,1) -57.2898 -DE/DX = 0.0004 ! ! D36 D(10,9,15,11) -173.0977 -DE/DX = 0.0002 ! ! D37 D(10,9,15,12) 38.3246 -DE/DX = 0.0002 ! ! D38 D(8,10,16,4) -109.1896 -DE/DX = -0.0001 ! ! D39 D(8,10,16,13) 6.6183 -DE/DX = 0.0 ! ! D40 D(8,10,16,14) 155.1963 -DE/DX = 0.0 ! ! D41 D(9,10,16,4) 57.289 -DE/DX = -0.0004 ! ! D42 D(9,10,16,13) 173.0969 -DE/DX = -0.0002 ! ! D43 D(9,10,16,14) -38.3251 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538804 -0.703943 -0.223073 2 1 0 2.090505 -1.229129 0.552224 3 1 0 1.483296 -1.230624 -1.170010 4 6 0 1.539050 0.703481 -0.222935 5 1 0 2.090907 1.228315 0.552488 6 1 0 1.483785 1.230366 -1.169774 7 1 0 -1.890956 -1.213982 -1.062639 8 1 0 -1.890557 1.214723 -1.062522 9 6 0 -1.325235 -0.695743 -0.289794 10 6 0 -1.325007 0.696224 -0.289726 11 1 0 -0.370872 -2.508514 0.370662 12 1 0 -0.149604 -1.077584 1.474801 13 1 0 -0.370046 2.508616 0.370906 14 1 0 -0.149275 1.077510 1.474918 15 6 0 -0.415420 -1.427510 0.482235 16 6 0 -0.414960 1.427617 0.482381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086866 0.000000 3 H 1.084972 1.826142 0.000000 4 C 1.407423 2.154055 2.154256 0.000000 5 H 2.154050 2.457443 3.063098 1.086867 0.000000 6 H 2.154257 3.063087 2.460990 1.084973 1.826140 7 H 3.567670 4.296515 3.376000 4.018296 4.942538 8 H 4.018267 4.942536 4.168231 3.567699 4.296568 9 C 2.864828 3.558197 2.991441 3.188483 4.010170 10 C 3.188468 4.010185 3.517699 2.864845 3.558218 11 H 2.693670 2.779957 2.728481 3.783790 4.478538 12 H 2.423449 2.427386 3.112042 2.984301 3.344805 13 H 3.783788 4.478607 4.448731 2.693661 2.780006 14 H 2.984352 3.344931 3.871487 2.423437 2.427352 15 C 2.200000 2.514739 2.524639 2.976296 3.652399 16 C 2.976308 3.652469 3.660603 2.200000 2.514758 6 7 8 9 10 6 H 0.000000 7 H 4.168356 0.000000 8 H 3.376082 2.428705 0.000000 9 C 3.517791 1.088991 2.136956 0.000000 10 C 2.991506 2.136955 1.088991 1.391967 0.000000 11 H 4.448811 2.457808 4.269186 2.152475 3.408347 12 H 3.871481 3.080505 3.837134 2.154461 2.764330 13 H 2.728426 4.269186 2.457809 3.408347 2.152475 14 H 3.112017 3.837132 3.080502 2.764329 2.154459 15 C 3.660659 2.146960 3.397602 1.399741 2.435882 16 C 2.524630 3.397602 2.146960 2.435881 1.399740 11 12 13 14 15 11 H 0.000000 12 H 1.820891 0.000000 13 H 5.017130 3.758724 0.000000 14 H 3.758731 2.155094 1.820891 0.000000 15 C 1.087659 1.085492 3.937961 2.707652 0.000000 16 C 3.937963 2.707645 1.087659 1.085492 2.855128 16 16 C 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 1.539970 -0.703721 -0.228369 2 1 0 2.094813 -1.228773 0.544772 3 1 0 1.480803 -1.230468 -1.175049 4 6 0 1.539992 0.703702 -0.228317 5 1 0 2.094826 1.228671 0.544889 6 1 0 1.480902 1.230522 -1.174961 7 1 0 -1.893000 -1.214355 -1.054346 8 1 0 -1.892987 1.214349 -1.054375 9 6 0 -1.324312 -0.695981 -0.283773 10 6 0 -1.324306 0.695987 -0.283789 11 1 0 -0.367058 -2.508560 0.373014 12 1 0 -0.141657 -1.077528 1.476185 13 1 0 -0.367030 2.508570 0.372957 14 1 0 -0.141670 1.077565 1.476173 15 6 0 -0.411337 -1.427557 0.484698 16 6 0 -0.411331 1.427571 0.484673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3722901 3.5361341 2.2934457 ********************************************************************** 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 -- -10.18721 -10.18720 -10.18466 -10.18416 -10.17432 Alpha occ. eigenvalues -- -10.17376 -0.79998 -0.73755 -0.70792 -0.61762 Alpha occ. eigenvalues -- -0.57653 -0.51286 -0.48368 -0.45734 -0.41769 Alpha occ. eigenvalues -- -0.39877 -0.39662 -0.36088 -0.35204 -0.33619 Alpha occ. eigenvalues -- -0.33592 -0.22409 -0.21702 Alpha virt. eigenvalues -- -0.00237 0.01631 0.09686 0.11151 0.12915 Alpha virt. eigenvalues -- 0.14263 0.14884 0.15075 0.17441 0.20442 Alpha virt. eigenvalues -- 0.20501 0.24052 0.25025 0.28630 0.31589 Alpha virt. eigenvalues -- 0.36734 0.42295 0.47195 0.50215 0.52273 Alpha virt. eigenvalues -- 0.55652 0.57806 0.58526 0.61582 0.62534 Alpha virt. eigenvalues -- 0.64113 0.65956 0.67780 0.68464 0.73548 Alpha virt. eigenvalues -- 0.74807 0.81672 0.84351 0.86113 0.86346 Alpha virt. eigenvalues -- 0.86679 0.88265 0.89342 0.93799 0.95209 Alpha virt. eigenvalues -- 0.96148 0.98634 0.99798 1.05126 1.07138 Alpha virt. eigenvalues -- 1.13157 1.15087 1.23381 1.29953 1.39050 Alpha virt. eigenvalues -- 1.39757 1.49236 1.53018 1.61135 1.61717 Alpha virt. eigenvalues -- 1.75239 1.80066 1.80125 1.92776 1.92979 Alpha virt. eigenvalues -- 1.97991 1.99132 2.02433 2.04923 2.05206 Alpha virt. eigenvalues -- 2.08062 2.15039 2.18004 2.19147 2.24191 Alpha virt. eigenvalues -- 2.26695 2.28266 2.41814 2.51164 2.57978 Alpha virt. eigenvalues -- 2.59321 2.61205 2.64289 2.68488 2.86453 Alpha virt. eigenvalues -- 3.03741 4.11928 4.22819 4.28395 4.28625 Alpha virt. eigenvalues -- 4.43932 4.54610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036453 0.374939 0.381650 0.529354 -0.037722 -0.034705 2 H 0.374939 0.571749 -0.041537 -0.037722 -0.008123 0.004738 3 H 0.381650 -0.041537 0.555349 -0.034705 0.004739 -0.008002 4 C 0.529354 -0.037722 -0.034705 5.036455 0.374938 0.381651 5 H -0.037722 -0.008123 0.004739 0.374938 0.571753 -0.041537 6 H -0.034705 0.004738 -0.008002 0.381651 -0.041537 0.555348 7 H 0.000959 -0.000050 0.000368 -0.000115 0.000006 0.000001 8 H -0.000115 0.000006 0.000001 0.000959 -0.000050 0.000368 9 C -0.015095 0.000439 -0.002840 -0.024914 0.000615 0.000703 10 C -0.024914 0.000615 0.000703 -0.015095 0.000440 -0.002840 11 H -0.006831 0.000461 -0.000800 0.001098 -0.000032 -0.000031 12 H -0.016641 -0.002631 0.001156 -0.006604 0.000488 0.000002 13 H 0.001098 -0.000032 -0.000031 -0.006831 0.000461 -0.000800 14 H -0.006604 0.000487 0.000002 -0.016641 -0.002631 0.001156 15 C 0.131230 -0.010753 -0.010028 -0.016022 0.001077 0.000874 16 C -0.016022 0.001078 0.000874 0.131229 -0.010752 -0.010028 7 8 9 10 11 12 1 C 0.000959 -0.000115 -0.015095 -0.024914 -0.006831 -0.016641 2 H -0.000050 0.000006 0.000439 0.000615 0.000461 -0.002631 3 H 0.000368 0.000001 -0.002840 0.000703 -0.000800 0.001156 4 C -0.000115 0.000959 -0.024914 -0.015095 0.001098 -0.006604 5 H 0.000006 -0.000050 0.000615 0.000440 -0.000032 0.000488 6 H 0.000001 0.000368 0.000703 -0.002840 -0.000031 0.000002 7 H 0.616796 -0.008364 0.370096 -0.045187 -0.007051 0.005248 8 H -0.008364 0.616796 -0.045187 0.370096 -0.000155 -0.000026 9 C 0.370096 -0.045187 4.798259 0.575241 -0.027742 -0.030028 10 C -0.045187 0.370096 0.575241 4.798259 0.005612 -0.012950 11 H -0.007051 -0.000155 -0.027742 0.005612 0.575857 -0.042415 12 H 0.005248 -0.000026 -0.030028 -0.012950 -0.042415 0.566795 13 H -0.000155 -0.007051 0.005612 -0.027742 -0.000009 -0.000084 14 H -0.000026 0.005248 -0.012950 -0.030028 -0.000084 0.005441 15 C -0.059624 0.006644 0.534194 -0.044230 0.361959 0.370494 16 C 0.006644 -0.059624 -0.044230 0.534194 0.000447 0.005541 13 14 15 16 1 C 0.001098 -0.006604 0.131230 -0.016022 2 H -0.000032 0.000487 -0.010753 0.001078 3 H -0.000031 0.000002 -0.010028 0.000874 4 C -0.006831 -0.016641 -0.016022 0.131229 5 H 0.000461 -0.002631 0.001077 -0.010752 6 H -0.000800 0.001156 0.000874 -0.010028 7 H -0.000155 -0.000026 -0.059624 0.006644 8 H -0.007051 0.005248 0.006644 -0.059624 9 C 0.005612 -0.012950 0.534194 -0.044230 10 C -0.027742 -0.030028 -0.044230 0.534194 11 H -0.000009 -0.000084 0.361959 0.000447 12 H -0.000084 0.005441 0.370494 0.005541 13 H 0.575857 -0.042414 0.000447 0.361960 14 H -0.042414 0.566794 0.005541 0.370494 15 C 0.000447 0.005541 5.096277 -0.031477 16 C 0.361960 0.370494 -0.031477 5.096276 Mulliken charges: 1 1 C -0.297034 2 H 0.146334 3 H 0.153101 4 C -0.297036 5 H 0.146330 6 H 0.153102 7 H 0.120454 8 H 0.120454 9 C -0.082175 10 C -0.082174 11 H 0.139714 12 H 0.156213 13 H 0.139714 14 H 0.156214 15 C -0.336606 16 C -0.336606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002401 4 C 0.002396 9 C 0.038279 10 C 0.038280 15 C -0.040679 16 C -0.040678 Electronic spatial extent (au): = 608.4912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4751 Y= 0.0000 Z= -0.0015 Tot= 0.4751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1325 YY= -35.8462 ZZ= -36.8019 XY= 0.0000 XZ= 2.3123 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5389 YY= 1.7473 ZZ= 0.7916 XY= 0.0000 XZ= 2.3123 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6605 YYY= -0.0001 ZZZ= 0.3066 XYY= 0.7083 XXY= -0.0001 XXZ= -2.0607 XZZ= 1.1814 YZZ= 0.0001 YYZ= -1.2067 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.1804 YYYY= -313.5663 ZZZZ= -102.1787 XXXY= 0.0000 XXXZ= 15.9138 YYYX= 0.0002 YYYZ= -0.0007 ZZZX= 1.9757 ZZZY= 0.0002 XXYY= -120.3944 XXZZ= -81.4046 YYZZ= -71.7358 XXYZ= -0.0003 YYXZ= 3.8240 ZZXY= 0.0001 N-N= 2.247241348362D+02 E-N=-9.915129304970D+02 KE= 2.320750525328D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C6H10|KR411|29-Oct -2013|0||# opt=modredundant b3lyp/6-31g(d) geom=connectivity||Title Ca rd Required||0,1|C,1.5388041993,-0.7039427551,-0.2230727037|H,2.090504 5486,-1.2291288553,0.5522235201|H,1.4832955409,-1.2306236597,-1.170010 407|C,1.5390497465,0.7034805233,-0.2229354331|H,2.0909074545,1.2283145 213,0.5524880394|H,1.4837851628,1.2303661183,-1.1697739276|H,-1.890955 9308,-1.2139816852,-1.0626390013|H,-1.8905567769,1.2147230296,-1.06252 19117|C,-1.325234869,-0.6957433749,-0.2897937562|C,-1.325007244,0.6962 239089,-0.2897259361|H,-0.3708715138,-2.5085140503,0.3706618226|H,-0.1 496040088,-1.0775839771,1.4748006514|H,-0.3700462772,2.5086155178,0.37 09064091|H,-0.1492750182,1.0775098789,1.4749182901|C,-0.415420167,-1.4 275103217,0.4822349364|C,-0.4149598469,1.4276171814,0.4823814077||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-234.5453463|RMSD=3.106e-009|RMSF=3. 236e-003|Dipole=0.1869007,-0.0000355,0.0001384|Quadrupole=-1.9011923,1 .2990905,0.6021018,0.0004308,1.709303,-0.0002673|PG=C01 [X(C6H10)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 12:51:44 2013.