Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8648. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-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 1.33608 -0.87551 0.0061 H 1.89021 0.05232 0.0061 H 1.97128 -1.74944 0.0061 C 0.00256 -0.94471 0.0061 H -0.50151 -1.91669 0.0061 C -0.90722 0.20762 0.0061 H -1.96934 -0.05665 0.0061 C -0.52911 1.48834 0.0061 H 0.50276 1.8104 0.0061 H -1.23043 2.31004 0.0061 C 1.32022 1.56588 -1.22689 H 1.79486 2.44964 -0.82212 H 0.24474 1.65801 -1.2974 C 1.98829 0.48084 -1.59855 H 1.51366 -0.40291 -2.00333 H 3.06378 0.38872 -1.52805 Add virtual bond connecting atoms H13 and H9 Dist= 2.53D+00. The following ModRedundant input section has been read: B 8 11 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 Frozen ! ! R5 R(4,5) 1.0949 estimate D2E/DX2 ! ! R6 R(4,6) 1.4682 estimate D2E/DX2 ! ! R7 R(6,7) 1.0945 estimate D2E/DX2 ! ! R8 R(6,8) 1.3354 estimate D2E/DX2 ! ! R9 R(8,9) 1.081 estimate D2E/DX2 ! ! R10 R(8,10) 1.0803 estimate D2E/DX2 ! ! R11 R(8,11) 2.224 Frozen ! ! R12 R(9,13) 1.3375 estimate D2E/DX2 ! ! R13 R(11,12) 1.0817 estimate D2E/DX2 ! ! R14 R(11,13) 1.0817 estimate D2E/DX2 ! ! R15 R(11,14) 1.3273 estimate D2E/DX2 ! ! R16 R(14,15) 1.0817 estimate D2E/DX2 ! ! R17 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.142 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8177 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0402 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.382 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3211 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.2969 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3194 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2597 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.4209 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.7826 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0706 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1468 estimate D2E/DX2 ! ! A13 A(8,9,13) 77.4026 estimate D2E/DX2 ! ! A14 A(12,11,13) 113.0199 estimate D2E/DX2 ! ! A15 A(12,11,14) 123.4898 estimate D2E/DX2 ! ! A16 A(13,11,14) 123.4903 estimate D2E/DX2 ! ! A17 A(9,13,11) 75.7815 estimate D2E/DX2 ! ! A18 A(11,14,15) 123.4897 estimate D2E/DX2 ! ! A19 A(11,14,16) 123.4903 estimate D2E/DX2 ! ! A20 A(15,14,16) 113.0199 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! ! D13 D(6,8,9,13) 86.9878 estimate D2E/DX2 ! ! D14 D(10,8,9,13) -93.0122 estimate D2E/DX2 ! ! D15 D(8,9,13,11) -156.893 estimate D2E/DX2 ! ! D16 D(12,11,13,9) -59.9798 estimate D2E/DX2 ! ! D17 D(14,11,13,9) 120.0202 estimate D2E/DX2 ! ! D18 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D19 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D20 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D21 D(13,11,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336078 -0.875509 0.006103 2 1 0 1.890212 0.052322 0.006103 3 1 0 1.971276 -1.749437 0.006103 4 6 0 0.002560 -0.944709 0.006103 5 1 0 -0.501514 -1.916692 0.006103 6 6 0 -0.907224 0.207622 0.006103 7 1 0 -1.969343 -0.056648 0.006103 8 6 0 -0.529108 1.488339 0.006103 9 1 0 0.502760 1.810402 0.006103 10 1 0 -1.230430 2.310039 0.006103 11 6 0 1.320220 1.565884 -1.226894 12 1 0 1.794855 2.449637 -0.822116 13 1 0 0.244737 1.658013 -1.297401 14 6 0 1.988293 0.480845 -1.598553 15 1 0 1.513658 -0.402908 -2.003331 16 1 0 3.063776 0.388715 -1.528046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080710 0.000000 3 H 1.080383 1.803582 0.000000 4 C 1.335312 2.134784 2.126836 0.000000 5 H 2.112062 3.097962 2.478440 1.094916 0.000000 6 C 2.491099 2.801743 3.480782 1.468187 2.162709 7 H 3.405340 3.861093 4.288824 2.162650 2.369448 8 C 3.011096 2.813406 4.090857 2.490460 3.405143 9 H 2.812212 2.239613 3.850843 2.800149 3.860025 10 H 4.090804 3.851713 5.170132 3.480467 4.289123 11 C 2.735129 2.033726 3.596596 3.091858 4.119142 12 H 3.457313 2.538140 4.283607 3.926811 5.002407 13 H 3.051046 2.642906 4.036183 2.920947 3.877438 14 C 2.200000 1.663783 2.747611 2.924083 3.810806 15 H 2.071886 2.094482 2.461784 2.571924 3.223397 16 H 2.633784 1.960619 2.849362 3.674599 4.514400 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 C 1.335368 2.112170 0.000000 9 H 2.134703 3.097930 1.080961 0.000000 10 H 2.127115 2.479355 1.080298 1.803770 0.000000 11 C 2.885596 3.869640 2.224030 1.499437 2.929140 12 H 3.607465 4.597455 2.647800 1.662551 3.139711 13 H 2.264899 3.088905 1.525368 1.337505 2.073735 14 C 3.321685 4.304265 3.150758 2.559190 4.034978 15 H 3.204878 4.035965 3.433298 3.155706 4.350624 16 H 4.260898 5.280554 4.058522 3.306601 4.948263 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100218 2.521090 1.081731 0.000000 16 H 2.125184 2.521090 3.100209 1.081722 1.804281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253540 1.431337 -0.455366 2 1 0 0.890175 0.677860 -0.896845 3 1 0 0.673610 2.425383 -0.506753 4 6 0 -0.932673 1.170003 0.099307 5 1 0 -1.532251 1.978116 0.530935 6 6 0 -1.550218 -0.158461 0.196229 7 1 0 -2.528444 -0.166062 0.687098 8 6 0 -1.012290 -1.293552 -0.256992 9 1 0 -0.051485 -1.348799 -0.749208 10 1 0 -1.498979 -2.253768 -0.166650 11 6 0 1.178269 -1.088880 0.068386 12 1 0 1.557748 -1.762042 -0.688575 13 1 0 0.276597 -1.451526 0.543359 14 6 0 1.758884 0.062794 0.381908 15 1 0 1.379405 0.735956 1.138869 16 1 0 2.660556 0.425440 -0.093065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6396719 3.6025087 2.2063432 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5907796201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.223309803929 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0106 ********************************************************************** 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) Virtual (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 -- -1.11856 -0.97559 -0.97161 -0.81570 -0.77590 Alpha occ. eigenvalues -- -0.65023 -0.62174 -0.58697 -0.57311 -0.53213 Alpha occ. eigenvalues -- -0.50470 -0.45523 -0.45344 -0.43951 -0.41864 Alpha occ. eigenvalues -- -0.33747 -0.33151 Alpha virt. eigenvalues -- 0.01115 0.03834 0.07954 0.16617 0.19393 Alpha virt. eigenvalues -- 0.20038 0.20687 0.21643 0.21781 0.21899 Alpha virt. eigenvalues -- 0.22779 0.23044 0.23440 0.23741 0.23761 Alpha virt. eigenvalues -- 0.24337 0.25253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.350789 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.803781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.855538 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129652 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110075 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865668 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.396688 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.782359 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846947 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.406939 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849986 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.785061 0.000000 0.000000 0.000000 14 C 0.000000 4.247793 0.000000 0.000000 15 H 0.000000 0.000000 0.841159 0.000000 16 H 0.000000 0.000000 0.000000 0.862506 Mulliken charges: 1 1 C -0.350789 2 H 0.196219 3 H 0.144462 4 C -0.129652 5 H 0.134941 6 C -0.110075 7 H 0.134332 8 C -0.396688 9 H 0.217641 10 H 0.153053 11 C -0.406939 12 H 0.150014 13 H 0.214939 14 C -0.247793 15 H 0.158841 16 H 0.137494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010108 4 C 0.005290 6 C 0.024257 8 C -0.025994 11 C -0.041986 14 C 0.048542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= 0.0672 Z= 0.0252 Tot= 0.2581 N-N= 1.445907796201D+02 E-N=-2.465193270352D+02 KE=-2.109158580495D+01 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 -0.008061663 -0.032064001 0.028883960 2 1 0.008128444 -0.010419423 0.046387469 3 1 -0.000516522 -0.001575746 0.000437252 4 6 -0.012002004 -0.001521182 0.006078609 5 1 0.000123547 0.000419090 -0.000531581 6 6 -0.007451471 -0.016630568 0.007335094 7 1 0.000108283 0.000030893 -0.001415947 8 6 -0.068098610 -0.008285977 0.066234998 9 1 -0.012268844 0.016691333 0.077916765 10 1 -0.001851761 0.000752082 -0.000172309 11 6 0.066871024 0.025349576 -0.084524217 12 1 0.004388837 0.003859897 -0.002157999 13 1 0.008491979 0.010564416 -0.077623206 14 6 0.018675731 0.010320571 -0.046475142 15 1 0.000164641 0.001534496 -0.018631713 16 1 0.003298390 0.000974544 -0.001742033 ------------------------------------------------------------------- Cartesian Forces: Max 0.084524217 RMS 0.029549387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115286775 RMS 0.032622638 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00346 0.00580 0.01168 0.02001 0.02114 Eigenvalues --- 0.02184 0.02222 0.02667 0.02944 0.02944 Eigenvalues --- 0.03050 0.03050 0.08372 0.10199 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19807 Eigenvalues --- 0.22000 0.29669 0.34251 0.34297 0.35786 Eigenvalues --- 0.35786 0.35787 0.35805 0.35909 0.35917 Eigenvalues --- 0.35948 0.35958 0.57629 0.58266 0.60125 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76858192D-01 EMin= 3.46319337D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.22656710 RMS(Int)= 0.03649888 Iteration 2 RMS(Cart)= 0.21634864 RMS(Int)= 0.02002335 Iteration 3 RMS(Cart)= 0.03435292 RMS(Int)= 0.01361657 Iteration 4 RMS(Cart)= 0.00725634 RMS(Int)= 0.01359964 Iteration 5 RMS(Cart)= 0.00162995 RMS(Int)= 0.01359891 Iteration 6 RMS(Cart)= 0.00037334 RMS(Int)= 0.01359888 Iteration 7 RMS(Cart)= 0.00008549 RMS(Int)= 0.01359887 Iteration 8 RMS(Cart)= 0.00001958 RMS(Int)= 0.01359887 Iteration 9 RMS(Cart)= 0.00000448 RMS(Int)= 0.01359887 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.01359887 Iteration 11 RMS(Cart)= 0.00000024 RMS(Int)= 0.01359887 Iteration 1 RMS(Cart)= 0.00545510 RMS(Int)= 0.00117399 Iteration 2 RMS(Cart)= 0.00090316 RMS(Int)= 0.00125665 Iteration 3 RMS(Cart)= 0.00017440 RMS(Int)= 0.00128969 Iteration 4 RMS(Cart)= 0.00003372 RMS(Int)= 0.00129662 Iteration 5 RMS(Cart)= 0.00000652 RMS(Int)= 0.00129798 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00129825 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00129830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04225 -0.00478 0.00000 -0.00509 -0.00509 2.03716 R2 2.04163 0.00097 0.00000 0.00103 0.00104 2.04267 R3 2.52337 0.02470 0.00000 0.01850 0.01580 2.53918 R4 4.15740 0.08364 0.00000 0.00000 0.00000 4.15740 R5 2.06909 -0.00043 0.00000 -0.00047 -0.00047 2.06862 R6 2.77447 0.00270 0.00000 0.00296 -0.00295 2.77152 R7 2.06831 -0.00011 0.00000 -0.00012 -0.00012 2.06819 R8 2.52348 0.00832 0.00000 0.00641 0.00094 2.52442 R9 2.04272 -0.00887 0.00000 -0.02914 -0.01480 2.02792 R10 2.04147 0.00177 0.00000 0.00189 0.00189 2.04336 R11 4.20281 0.09455 0.00000 0.00000 0.00000 4.20281 R12 2.52752 0.11529 0.00000 0.23599 0.22900 2.75652 R13 2.04418 0.00427 0.00000 0.00456 0.00456 2.04874 R14 2.04416 -0.01148 0.00000 -0.03166 -0.01260 2.03156 R15 2.50826 0.03197 0.00000 0.02342 0.02404 2.53230 R16 2.04418 0.00565 0.00000 0.00603 0.00603 2.05021 R17 2.04416 0.00308 0.00000 0.00329 0.00330 2.04746 A1 1.97470 -0.00747 0.00000 -0.01267 -0.01418 1.96052 A2 2.16103 0.01769 0.00000 0.02999 0.02849 2.18951 A3 2.14746 -0.01022 0.00000 -0.01732 -0.01881 2.12864 A4 2.10106 -0.00400 0.00000 -0.00594 -0.00137 2.09969 A5 2.18727 0.00817 0.00000 0.01218 0.00309 2.19036 A6 1.99486 -0.00417 0.00000 -0.00624 -0.00183 1.99303 A7 1.99525 0.00861 0.00000 0.01194 0.01944 2.01469 A8 2.18619 -0.01722 0.00000 -0.02387 -0.03963 2.14657 A9 2.10174 0.00860 0.00000 0.01193 0.02003 2.12177 A10 2.16041 -0.03096 0.00000 -0.05133 -0.06408 2.09634 A11 2.14799 0.01454 0.00000 0.02407 0.02838 2.17636 A12 1.97478 0.01642 0.00000 0.02726 0.03432 2.00910 A13 1.35093 -0.01710 0.00000 -0.07418 -0.03721 1.31372 A14 1.97257 0.01965 0.00000 0.03318 0.03110 2.00367 A15 2.15530 0.01471 0.00000 0.02480 0.02244 2.17774 A16 2.15531 -0.03437 0.00000 -0.05798 -0.05370 2.10162 A17 1.32264 0.09388 0.00000 0.11304 0.08119 1.40383 A18 2.15530 0.00181 0.00000 0.00306 0.00278 2.15808 A19 2.15531 -0.00133 0.00000 -0.00226 -0.00253 2.15278 A20 1.97257 -0.00047 0.00000 -0.00080 -0.00108 1.97149 D1 3.14159 0.04377 0.00000 0.12181 0.11716 -3.02443 D2 0.00000 0.03494 0.00000 0.09602 0.10055 0.10055 D3 0.00000 0.00404 0.00000 0.01186 0.00733 0.00733 D4 3.14159 -0.00479 0.00000 -0.01393 -0.00928 3.13231 D5 3.14159 0.03281 0.00000 0.09954 0.08004 -3.06155 D6 0.00000 0.03543 0.00000 0.10670 0.09904 0.09904 D7 0.00000 0.02444 0.00000 0.07512 0.06432 0.06432 D8 3.14159 0.02707 0.00000 0.08229 0.08332 -3.05827 D9 0.00000 0.03605 0.00000 0.10160 0.07435 0.07435 D10 3.14159 0.01510 0.00000 0.04145 0.01510 -3.12649 D11 3.14159 0.03882 0.00000 0.10917 0.09449 -3.04710 D12 0.00000 0.01788 0.00000 0.04902 0.03524 0.03524 D13 1.51822 0.01742 0.00000 0.05973 0.01685 1.53507 D14 -1.62337 0.03651 0.00000 0.11455 0.07064 -1.55273 D15 -2.73830 0.06937 0.00000 0.24526 0.26220 -2.47610 D16 -1.04684 0.00454 0.00000 0.01470 0.00023 -1.04661 D17 2.09475 0.00222 0.00000 0.00854 -0.01774 2.07701 D18 3.14159 0.01388 0.00000 0.03835 0.03181 -3.10978 D19 0.00000 -0.00322 0.00000 -0.00875 -0.01527 -0.01527 D20 0.00000 0.01644 0.00000 0.04515 0.05168 0.05168 D21 -3.14159 -0.00066 0.00000 -0.00194 0.00460 -3.13700 Item Value Threshold Converged? Maximum Force 0.107125 0.000450 NO RMS Force 0.027939 0.000300 NO Maximum Displacement 1.193148 0.001800 NO RMS Displacement 0.408690 0.001200 NO Predicted change in Energy=-8.683931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500209 -0.665910 0.252838 2 1 0 1.921441 0.248820 0.637489 3 1 0 2.205392 -1.484783 0.276962 4 6 0 0.218434 -0.841497 -0.110046 5 1 0 -0.145959 -1.835882 -0.387016 6 6 0 -0.804130 0.208686 -0.159706 7 1 0 -1.815487 -0.131201 -0.403497 8 6 0 -0.532359 1.499161 0.053256 9 1 0 0.481019 1.818026 0.204903 10 1 0 -1.265790 2.293521 0.036618 11 6 0 1.302769 1.495001 -1.203167 12 1 0 2.006057 2.156665 -0.710260 13 1 0 0.291818 1.858733 -1.240889 14 6 0 1.613086 0.298728 -1.721176 15 1 0 0.900189 -0.336633 -2.236103 16 1 0 2.614115 -0.115515 -1.705518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078019 0.000000 3 H 1.080934 1.793318 0.000000 4 C 1.343675 2.155883 2.124052 0.000000 5 H 2.118518 3.109620 2.468398 1.094668 0.000000 6 C 2.499018 2.840047 3.480767 1.466624 2.159889 7 H 3.422066 3.897781 4.296822 2.174274 2.386113 8 C 2.976357 2.815282 4.055767 2.463541 3.386097 9 H 2.685328 2.173558 3.726554 2.690948 3.754266 10 H 4.056567 3.834095 5.136385 3.471710 4.299472 11 C 2.613134 2.307322 3.447408 2.798198 3.722861 12 H 3.024958 2.337405 3.778159 3.541867 4.547097 13 H 3.172578 2.962396 4.140621 2.928383 3.817189 14 C 2.200000 2.379260 2.743045 2.416796 3.070958 15 H 2.581332 3.105357 3.055700 2.289060 2.600249 16 H 2.319241 2.470267 2.443804 2.968478 3.509432 6 7 8 9 10 6 C 0.000000 7 H 1.094441 0.000000 8 C 1.335866 2.124411 0.000000 9 H 2.091536 3.073041 1.073129 0.000000 10 H 2.144344 2.524906 1.081298 1.818173 0.000000 11 C 2.680007 3.606595 2.224030 1.662011 2.961789 12 H 3.463363 4.464599 2.731085 1.810509 3.358800 13 H 2.256704 3.016919 1.575871 1.458687 2.060875 14 C 2.879103 3.698139 3.031927 2.701782 3.918797 15 H 2.741077 3.282612 3.265501 3.282799 4.095660 16 H 3.765506 4.617021 3.949780 3.455197 4.887960 11 12 13 14 15 11 C 0.000000 12 H 1.084145 0.000000 13 H 1.075056 1.819051 0.000000 14 C 1.340037 2.151350 2.100010 0.000000 15 H 2.141007 3.125328 2.486000 1.084922 0.000000 16 H 2.136761 2.554030 3.083277 1.083467 1.807749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985770 0.971410 -0.726948 2 1 0 0.887354 0.224078 -1.497618 3 1 0 1.916067 1.516926 -0.800279 4 6 0 0.035981 1.301532 0.164335 5 1 0 0.184570 2.148560 0.841655 6 6 0 -1.255203 0.624322 0.323129 7 1 0 -1.938065 1.078329 1.047959 8 6 0 -1.582306 -0.484278 -0.346608 9 1 0 -0.863193 -0.958601 -0.986530 10 1 0 -2.529883 -0.998070 -0.261037 11 6 0 0.383686 -1.469278 -0.013502 12 1 0 0.600159 -2.022631 -0.920316 13 1 0 -0.632508 -1.544763 0.329132 14 6 0 1.270411 -0.717848 0.653409 15 1 0 1.041527 -0.194146 1.575583 16 1 0 2.303947 -0.604840 0.348561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5300681 3.9276166 2.6192756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2145529984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956752 -0.007188 0.003938 0.290790 Ang= -33.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.182876170024 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0087 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 -0.000808673 -0.018344024 0.021573109 2 1 0.000553185 -0.000923716 0.008411642 3 1 0.000661419 -0.001167051 0.000052349 4 6 -0.018496785 -0.010486824 0.016000772 5 1 0.001007258 0.000375637 -0.001073792 6 6 -0.014598722 -0.023291795 0.010214019 7 1 0.001433772 0.000187384 0.001318930 8 6 -0.054876077 -0.008159854 0.047212093 9 1 -0.004024235 0.015326970 0.056986225 10 1 -0.000784927 -0.001011087 0.000109964 11 6 0.060965306 0.004321416 -0.069108446 12 1 0.000938611 -0.001301217 -0.002971008 13 1 0.010209667 0.027162529 -0.057805395 14 6 0.014560809 0.012922319 -0.020230435 15 1 0.001308645 0.003394356 -0.006748818 16 1 0.001950746 0.000994957 -0.003941208 ------------------------------------------------------------------- Cartesian Forces: Max 0.069108446 RMS 0.022744664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098517796 RMS 0.023706515 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.04D-02 DEPred=-8.68D-02 R= 4.66D-01 Trust test= 4.66D-01 RLast= 4.71D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.01106 0.01668 0.01996 0.02126 Eigenvalues --- 0.02214 0.02246 0.02717 0.02959 0.03040 Eigenvalues --- 0.03051 0.04497 0.08203 0.12399 0.15807 Eigenvalues --- 0.15990 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20355 0.21914 Eigenvalues --- 0.29848 0.34250 0.34295 0.35646 0.35749 Eigenvalues --- 0.35786 0.35789 0.35853 0.35894 0.35947 Eigenvalues --- 0.35957 0.53829 0.57251 0.59152 0.74485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.54881471D-02 EMin= 3.43968890D-03 Quartic linear search produced a step of -0.08521. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.15354548 RMS(Int)= 0.00786543 Iteration 2 RMS(Cart)= 0.01486451 RMS(Int)= 0.00088576 Iteration 3 RMS(Cart)= 0.00008749 RMS(Int)= 0.00088402 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00088402 Iteration 1 RMS(Cart)= 0.00034601 RMS(Int)= 0.00007927 Iteration 2 RMS(Cart)= 0.00005859 RMS(Int)= 0.00008495 Iteration 3 RMS(Cart)= 0.00001127 RMS(Int)= 0.00008722 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00008769 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00008778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03716 0.00243 0.00043 0.00040 0.00084 2.03800 R2 2.04267 0.00132 -0.00009 0.00184 0.00175 2.04442 R3 2.53918 -0.00112 -0.00135 0.00637 0.00500 2.54417 R4 4.15740 0.05108 0.00000 0.00000 0.00000 4.15740 R5 2.06862 -0.00040 0.00004 -0.00065 -0.00061 2.06801 R6 2.77152 -0.00428 0.00025 -0.00517 -0.00533 2.76619 R7 2.06819 -0.00168 0.00001 -0.00190 -0.00190 2.06630 R8 2.52442 0.03411 -0.00008 0.02491 0.02428 2.54870 R9 2.02792 0.01362 0.00126 -0.01021 -0.00814 2.01978 R10 2.04336 -0.00021 -0.00016 0.00059 0.00042 2.04378 R11 4.20281 0.09852 0.00000 0.00000 0.00000 4.20281 R12 2.75652 0.05872 -0.01951 0.24817 0.22841 2.98493 R13 2.04874 -0.00154 -0.00039 0.00032 -0.00007 2.04867 R14 2.03156 -0.00335 0.00107 -0.02979 -0.02750 2.00406 R15 2.53230 0.00229 -0.00205 0.01171 0.00992 2.54223 R16 2.05021 0.00036 -0.00051 0.00297 0.00245 2.05266 R17 2.04746 0.00136 -0.00028 0.00287 0.00259 2.05004 A1 1.96052 -0.00108 0.00121 -0.00957 -0.00888 1.95164 A2 2.18951 0.00210 -0.00243 0.01546 0.01252 2.20203 A3 2.12864 -0.00156 0.00160 -0.01257 -0.01148 2.11716 A4 2.09969 -0.00275 0.00012 -0.00529 -0.00498 2.09472 A5 2.19036 0.00438 -0.00026 0.00882 0.00750 2.19786 A6 1.99303 -0.00151 0.00016 -0.00303 -0.00266 1.99037 A7 2.01469 -0.01587 -0.00166 -0.01727 -0.01824 1.99645 A8 2.14657 0.03100 0.00338 0.03247 0.03413 2.18069 A9 2.12177 -0.01517 -0.00171 -0.01564 -0.01659 2.10518 A10 2.09634 0.06294 0.00546 0.09853 0.10185 2.19819 A11 2.17636 -0.03215 -0.00242 -0.05105 -0.05347 2.12290 A12 2.00910 -0.02987 -0.00292 -0.04413 -0.04710 1.96200 A13 1.31372 0.06498 0.00317 0.04882 0.05388 1.36759 A14 2.00367 -0.01187 -0.00265 -0.01016 -0.01304 1.99064 A15 2.17774 -0.01612 -0.00191 -0.02247 -0.02465 2.15309 A16 2.10162 0.02792 0.00458 0.03207 0.03667 2.13828 A17 1.40383 -0.02699 -0.00692 -0.07374 -0.08206 1.32177 A18 2.15808 -0.00091 -0.00024 -0.00107 -0.00183 2.15626 A19 2.15278 0.00069 0.00022 -0.00019 -0.00049 2.15229 A20 1.97149 -0.00014 0.00009 -0.00121 -0.00164 1.96985 D1 -3.02443 0.00224 -0.00998 0.06146 0.05119 -2.97324 D2 0.10055 0.01090 -0.00857 0.10137 0.09302 0.19357 D3 0.00733 -0.00438 -0.00062 -0.02048 -0.02132 -0.01399 D4 3.13231 0.00429 0.00079 0.01943 0.02051 -3.13036 D5 -3.06155 -0.00941 -0.00682 -0.01972 -0.02771 -3.08926 D6 0.09904 -0.00667 -0.00844 0.00675 -0.00215 0.09689 D7 0.06432 -0.00123 -0.00548 0.01803 0.01193 0.07625 D8 -3.05827 0.00152 -0.00710 0.04450 0.03749 -3.02078 D9 0.07435 -0.01843 -0.00634 -0.06431 -0.07197 0.00238 D10 -3.12649 0.00067 -0.00129 0.00642 0.00339 -3.12310 D11 -3.04710 -0.01556 -0.00805 -0.03628 -0.04495 -3.09205 D12 0.03524 0.00354 -0.00300 0.03445 0.03041 0.06565 D13 1.53507 0.01932 -0.00144 0.10631 0.10248 1.63755 D14 -1.55273 0.00243 -0.00602 0.04289 0.03385 -1.51888 D15 -2.47610 -0.01943 -0.02234 0.10280 0.08169 -2.39441 D16 -1.04661 -0.00627 -0.00002 -0.05083 -0.05159 -1.09820 D17 2.07701 -0.01053 0.00151 -0.08399 -0.08416 1.99285 D18 -3.10978 0.00423 -0.00271 0.03172 0.02866 -3.08112 D19 -0.01527 -0.00595 0.00130 -0.03785 -0.03686 -0.05213 D20 0.05168 0.00882 -0.00440 0.06815 0.06405 0.11573 D21 -3.13700 -0.00136 -0.00039 -0.00142 -0.00146 -3.13846 Item Value Threshold Converged? Maximum Force 0.063751 0.000450 NO RMS Force 0.018027 0.000300 NO Maximum Displacement 0.344047 0.001800 NO RMS Displacement 0.149865 0.001200 NO Predicted change in Energy=-3.266386D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481828 -0.793003 0.194511 2 1 0 1.980616 0.088007 0.566144 3 1 0 2.136792 -1.654065 0.189755 4 6 0 0.164185 -0.914985 -0.053505 5 1 0 -0.261930 -1.897573 -0.278312 6 6 0 -0.808551 0.178386 -0.085848 7 1 0 -1.840676 -0.140407 -0.255245 8 6 0 -0.503389 1.487416 0.025289 9 1 0 0.477054 1.894890 0.148090 10 1 0 -1.268714 2.251464 0.011110 11 6 0 1.289185 1.612031 -1.285228 12 1 0 1.941947 2.314598 -0.779665 13 1 0 0.297568 1.963123 -1.419752 14 6 0 1.676301 0.378569 -1.657407 15 1 0 1.042592 -0.307685 -2.211793 16 1 0 2.685997 0.005151 -1.523456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078461 0.000000 3 H 1.081863 1.789098 0.000000 4 C 1.346319 2.165497 2.120516 0.000000 5 H 2.117623 3.112016 2.456063 1.094345 0.000000 6 C 2.503604 2.865783 3.479781 1.463804 2.155329 7 H 3.415728 3.915243 4.278953 2.158736 2.362330 8 C 3.028207 2.901922 4.106886 2.494674 3.407143 9 H 2.869930 2.387529 3.918105 2.834418 3.887247 10 H 4.107055 3.942937 5.184838 3.476173 4.279239 11 C 2.830358 2.495658 3.682580 3.027966 3.967008 12 H 3.289060 2.602001 4.089991 3.757386 4.780252 13 H 3.406545 3.208191 4.365467 3.188719 4.064590 14 C 2.200000 2.263010 2.784898 2.555832 3.292334 15 H 2.493744 2.958613 2.962675 2.408032 2.822741 16 H 2.244656 2.207002 2.447389 3.060546 3.723038 6 7 8 9 10 6 C 0.000000 7 H 1.093438 0.000000 8 C 1.348716 2.125287 0.000000 9 H 2.157288 3.110785 1.068824 0.000000 10 H 2.125748 2.473688 1.081523 1.787068 0.000000 11 C 2.809687 3.732014 2.224030 1.671517 2.938063 12 H 3.551059 4.539857 2.704043 1.784039 3.307212 13 H 2.487586 3.217608 1.719294 1.579557 2.140968 14 C 2.946923 3.821586 2.968511 2.645230 3.868436 15 H 2.860531 3.488452 3.258371 3.277227 4.102765 16 H 3.782670 4.703224 3.842903 3.353299 4.800057 11 12 13 14 15 11 C 0.000000 12 H 1.084109 0.000000 13 H 1.060502 1.799229 0.000000 14 C 1.345289 2.142243 2.113810 0.000000 15 H 2.145842 3.120287 2.517729 1.086220 0.000000 16 H 2.142405 2.537790 3.090146 1.084836 1.808992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884637 1.192510 -0.618481 2 1 0 0.980553 0.457765 -1.402081 3 1 0 1.706705 1.895789 -0.623839 4 6 0 -0.194278 1.383528 0.163841 5 1 0 -0.246266 2.257016 0.821037 6 6 0 -1.353168 0.494540 0.260780 7 1 0 -2.147618 0.858429 0.918080 8 6 0 -1.459192 -0.705418 -0.345763 9 1 0 -0.719503 -1.161423 -0.968100 10 1 0 -2.349324 -1.312326 -0.250797 11 6 0 0.566160 -1.544297 0.029120 12 1 0 0.804207 -2.085168 -0.879773 13 1 0 -0.379997 -1.787626 0.441725 14 6 0 1.365821 -0.601752 0.560113 15 1 0 1.156921 -0.096622 1.498771 16 1 0 2.334436 -0.340499 0.147316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2308451 3.9810598 2.4238868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6891600140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997730 -0.006074 0.006742 -0.066731 Ang= -7.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.156364736664 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0074 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 -0.006291791 -0.014950891 0.022797704 2 1 -0.001293512 0.000472127 0.006786124 3 1 0.000883210 -0.000875905 -0.001517322 4 6 -0.009206109 -0.000169346 0.008998914 5 1 0.000983016 0.000142185 -0.001472182 6 6 0.000659466 -0.002295344 0.006801100 7 1 0.000297958 0.001074616 0.001087559 8 6 -0.049929288 -0.022405597 0.038254562 9 1 -0.002253177 0.007302751 0.047311615 10 1 -0.001427247 0.000763200 -0.001615715 11 6 0.053758091 -0.010788593 -0.049245685 12 1 0.002057117 -0.000081387 -0.002421412 13 1 -0.001951647 0.019696475 -0.043691251 14 6 0.010389430 0.015713662 -0.023171719 15 1 0.001051433 0.003855404 -0.003645777 16 1 0.002273050 0.002546644 -0.005256514 ------------------------------------------------------------------- Cartesian Forces: Max 0.053758091 RMS 0.018552242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074788953 RMS 0.014232647 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.65D-02 DEPred=-3.27D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1231D+00 Trust test= 8.12D-01 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.01108 0.01780 0.02014 0.02119 Eigenvalues --- 0.02135 0.02438 0.02785 0.02995 0.03027 Eigenvalues --- 0.03065 0.04430 0.09324 0.12002 0.15906 Eigenvalues --- 0.15992 0.15994 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16992 0.20576 0.22650 Eigenvalues --- 0.30708 0.34250 0.34295 0.35663 0.35709 Eigenvalues --- 0.35785 0.35790 0.35882 0.35947 0.35955 Eigenvalues --- 0.36119 0.54335 0.58286 0.59237 0.90388 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.56962238D-02 EMin= 3.85507010D-03 Quartic linear search produced a step of 1.03358. Iteration 1 RMS(Cart)= 0.15505131 RMS(Int)= 0.05757147 Iteration 2 RMS(Cart)= 0.04092970 RMS(Int)= 0.02739888 Iteration 3 RMS(Cart)= 0.03476736 RMS(Int)= 0.00300547 Iteration 4 RMS(Cart)= 0.00119508 RMS(Int)= 0.00294606 Iteration 5 RMS(Cart)= 0.00000581 RMS(Int)= 0.00294606 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00294606 Iteration 1 RMS(Cart)= 0.00038889 RMS(Int)= 0.00005029 Iteration 2 RMS(Cart)= 0.00003003 RMS(Int)= 0.00005237 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00005308 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00005322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03800 0.00213 0.00086 0.00628 0.00715 2.04514 R2 2.04442 0.00124 0.00181 0.00440 0.00621 2.05064 R3 2.54417 -0.00364 0.00516 -0.00729 -0.00185 2.54233 R4 4.15740 0.04248 0.00000 0.00000 0.00000 4.15740 R5 2.06801 -0.00021 -0.00063 -0.00064 -0.00127 2.06674 R6 2.76619 -0.01284 -0.00551 -0.05283 -0.05896 2.70722 R7 2.06630 -0.00076 -0.00196 -0.00191 -0.00387 2.06243 R8 2.54870 -0.00417 0.02510 -0.03269 -0.00856 2.54015 R9 2.01978 0.00551 -0.00841 -0.02793 -0.03638 1.98341 R10 2.04378 0.00157 0.00044 0.00740 0.00784 2.05162 R11 4.20281 0.07479 0.00000 0.00000 0.00000 4.20281 R12 2.98493 0.04702 0.23608 0.39895 0.63347 3.61839 R13 2.04867 0.00006 -0.00007 0.00241 0.00234 2.05101 R14 2.00406 0.00979 -0.02843 0.00684 -0.02074 1.98332 R15 2.54223 0.00231 0.01026 0.00939 0.01999 2.56222 R16 2.05266 -0.00119 0.00254 -0.00460 -0.00206 2.05060 R17 2.05004 0.00059 0.00268 0.00188 0.00455 2.05459 A1 1.95164 0.00096 -0.00918 0.01034 -0.00071 1.95093 A2 2.20203 -0.00215 0.01294 -0.02145 -0.01031 2.19172 A3 2.11716 0.00062 -0.01187 0.00812 -0.00556 2.11161 A4 2.09472 0.00563 -0.00514 0.03748 0.02945 2.12416 A5 2.19786 -0.01267 0.00775 -0.08634 -0.08366 2.11420 A6 1.99037 0.00694 -0.00275 0.04668 0.04119 2.03156 A7 1.99645 0.00449 -0.01885 0.04953 0.03097 2.02742 A8 2.18069 -0.00729 0.03527 -0.08330 -0.05191 2.12878 A9 2.10518 0.00268 -0.01714 0.03191 0.01548 2.12066 A10 2.19819 0.01107 0.10527 0.00795 0.10625 2.30444 A11 2.12290 -0.00621 -0.05526 -0.00969 -0.06856 2.05434 A12 1.96200 -0.00492 -0.04869 0.00031 -0.05306 1.90894 A13 1.36759 0.02126 0.05568 -0.06549 -0.01019 1.35740 A14 1.99064 -0.00576 -0.01347 -0.02944 -0.04598 1.94466 A15 2.15309 -0.00916 -0.02548 -0.05118 -0.07956 2.07353 A16 2.13828 0.01514 0.03790 0.08804 0.12446 2.26275 A17 1.32177 0.01068 -0.08481 -0.00611 -0.09699 1.22478 A18 2.15626 -0.00240 -0.00189 -0.02204 -0.03187 2.12439 A19 2.15229 0.00011 -0.00051 -0.00293 -0.01137 2.14091 A20 1.96985 0.00146 -0.00169 0.01014 0.00009 1.96994 D1 -2.97324 0.00278 0.05291 -0.00484 0.04759 -2.92566 D2 0.19357 0.00790 0.09615 0.10672 0.20296 0.39654 D3 -0.01399 -0.00130 -0.02204 -0.02556 -0.04770 -0.06169 D4 -3.13036 0.00382 0.02120 0.08600 0.10768 -3.02268 D5 -3.08926 -0.00398 -0.02864 -0.11827 -0.14891 3.04501 D6 0.09689 -0.00095 -0.00222 -0.07159 -0.07452 0.02238 D7 0.07625 0.00087 0.01233 -0.01253 -0.00138 0.07487 D8 -3.02078 0.00390 0.03875 0.03415 0.07302 -2.94777 D9 0.00238 -0.00786 -0.07439 -0.16352 -0.23924 -0.23686 D10 -3.12310 -0.00302 0.00350 -0.04461 -0.04460 3.11549 D11 -3.09205 -0.00468 -0.04646 -0.11428 -0.16114 3.02999 D12 0.06565 0.00016 0.03143 0.00463 0.03350 0.09915 D13 1.63755 0.00434 0.10592 0.14443 0.24678 1.88434 D14 -1.51888 -0.00014 0.03499 0.03483 0.06401 -1.45487 D15 -2.39441 0.00197 0.08443 0.14292 0.23003 -2.16438 D16 -1.09820 -0.00096 -0.05332 0.03190 -0.02382 -1.12202 D17 1.99285 0.00354 -0.08698 0.18909 0.10086 2.09371 D18 -3.08112 0.00684 0.02962 0.14691 0.17420 -2.90692 D19 -0.05213 -0.00282 -0.03810 -0.02620 -0.06439 -0.11652 D20 0.11573 0.00172 0.06620 -0.02613 0.04017 0.15591 D21 -3.13846 -0.00794 -0.00151 -0.19924 -0.19842 2.94630 Item Value Threshold Converged? Maximum Force 0.040151 0.000450 NO RMS Force 0.007570 0.000300 NO Maximum Displacement 0.504324 0.001800 NO RMS Displacement 0.145537 0.001200 NO Predicted change in Energy=-2.732418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408748 -0.731052 0.181200 2 1 0 1.861155 0.166614 0.582168 3 1 0 2.122841 -1.545137 0.111261 4 6 0 0.087621 -0.956612 0.064199 5 1 0 -0.307982 -1.951098 -0.160783 6 6 0 -0.847118 0.127729 0.011173 7 1 0 -1.887454 -0.142556 -0.178000 8 6 0 -0.450778 1.411578 0.049753 9 1 0 0.466438 1.856736 0.299064 10 1 0 -1.216142 2.178418 -0.019929 11 6 0 1.280172 1.589609 -1.335319 12 1 0 1.930194 2.210478 -0.727068 13 1 0 0.401056 2.098526 -1.599255 14 6 0 1.711639 0.358758 -1.705748 15 1 0 1.208836 -0.213332 -2.478670 16 1 0 2.721581 0.007261 -1.509359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082244 0.000000 3 H 1.085151 1.794525 0.000000 4 C 1.345341 2.162256 2.119126 0.000000 5 H 2.133688 3.121191 2.479458 1.093673 0.000000 6 C 2.419782 2.768084 3.410155 1.432601 2.154474 7 H 3.367536 3.837382 4.258329 2.149946 2.401219 8 C 2.840066 2.679260 3.920390 2.428663 3.372284 9 H 2.756535 2.209501 3.788361 2.848437 3.912900 10 H 3.923712 3.725538 5.003087 3.396365 4.230543 11 C 2.775217 2.457481 3.553775 3.140712 4.054427 12 H 3.122412 2.428218 3.852862 3.748551 4.759078 13 H 3.491701 3.259260 4.377977 3.492734 4.355616 14 C 2.200000 2.300833 2.663723 2.738675 3.435290 15 H 2.717150 3.152555 3.052351 2.876763 3.270041 16 H 2.264205 2.267203 2.322679 3.216035 3.851244 6 7 8 9 10 6 C 0.000000 7 H 1.091393 0.000000 8 C 1.344188 2.128670 0.000000 9 H 2.190382 3.124990 1.049575 0.000000 10 H 2.083860 2.421273 1.085671 1.742502 0.000000 11 C 2.911270 3.791257 2.224029 1.845190 2.882452 12 H 3.549127 4.518039 2.628825 1.822268 3.224981 13 H 2.834688 3.504239 1.979077 1.914772 2.261854 14 C 3.090053 3.941928 2.977627 2.795306 3.837323 15 H 3.246935 3.858121 3.433303 3.542900 4.200761 16 H 3.880998 4.799808 3.803524 3.431708 4.736875 11 12 13 14 15 11 C 0.000000 12 H 1.085346 0.000000 13 H 1.049525 1.763946 0.000000 14 C 1.355868 2.105813 2.180771 0.000000 15 H 2.136104 3.076251 2.602031 1.085130 0.000000 16 H 2.147505 2.468286 3.125109 1.087245 1.810144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077771 1.380161 -0.600859 2 1 0 0.367996 0.822518 -1.414233 3 1 0 0.229467 2.420868 -0.610237 4 6 0 -1.113377 0.970494 0.153883 5 1 0 -1.642604 1.654367 0.823478 6 6 0 -1.431980 -0.420328 0.282149 7 1 0 -2.227761 -0.668747 0.986534 8 6 0 -0.702756 -1.375950 -0.319399 9 1 0 0.026344 -1.333606 -1.073207 10 1 0 -0.991453 -2.409577 -0.155227 11 6 0 1.433867 -0.862113 0.022830 12 1 0 1.825991 -1.067331 -0.968179 13 1 0 1.071778 -1.734671 0.480037 14 6 0 1.539074 0.395079 0.519599 15 1 0 1.365293 0.610289 1.568880 16 1 0 2.092609 1.181838 0.012935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145795 3.6821952 2.3890237 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1024469393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944430 0.000391 -0.016630 -0.328293 Ang= 38.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.132101387481 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0063 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 0.007861190 -0.020482247 0.021937862 2 1 -0.001720274 -0.000653822 0.003981261 3 1 0.000390303 -0.000197462 -0.000512047 4 6 0.000993495 -0.009093030 -0.005278684 5 1 0.001646694 0.000271647 0.001188380 6 6 -0.004372137 0.002249027 0.000705075 7 1 -0.000924364 0.001638221 0.001037242 8 6 -0.049856921 0.001044171 0.025895026 9 1 0.010077919 0.000867200 0.026954507 10 1 -0.000980078 0.004097669 -0.004179958 11 6 0.044086798 -0.012479873 -0.028037198 12 1 0.001499607 0.002610006 0.001857783 13 1 -0.008543970 0.007181494 -0.024851909 14 6 0.004122609 0.025125421 -0.026089075 15 1 -0.003084181 -0.003283280 0.006951672 16 1 -0.001196688 0.001104860 -0.001559936 ------------------------------------------------------------------- Cartesian Forces: Max 0.049856921 RMS 0.014571338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035973732 RMS 0.009329382 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.43D-02 DEPred=-2.73D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 8.4853D-01 2.7740D+00 Trust test= 8.88D-01 RLast= 9.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01236 0.01914 0.02048 0.02177 Eigenvalues --- 0.02423 0.02450 0.02596 0.03025 0.03081 Eigenvalues --- 0.03780 0.04078 0.06460 0.12928 0.15859 Eigenvalues --- 0.15893 0.15931 0.15975 0.15991 0.16000 Eigenvalues --- 0.16000 0.16081 0.16991 0.20906 0.24012 Eigenvalues --- 0.33051 0.34252 0.34296 0.35641 0.35762 Eigenvalues --- 0.35789 0.35807 0.35906 0.35946 0.35961 Eigenvalues --- 0.39225 0.54069 0.58732 0.60020 0.90487 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.29185449D-02 EMin= 3.69640543D-03 Quartic linear search produced a step of 0.18758. Iteration 1 RMS(Cart)= 0.18433283 RMS(Int)= 0.04718195 Iteration 2 RMS(Cart)= 0.06544328 RMS(Int)= 0.01220655 Iteration 3 RMS(Cart)= 0.01756032 RMS(Int)= 0.00082205 Iteration 4 RMS(Cart)= 0.00017897 RMS(Int)= 0.00081615 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00081615 Iteration 1 RMS(Cart)= 0.00041217 RMS(Int)= 0.00008925 Iteration 2 RMS(Cart)= 0.00007146 RMS(Int)= 0.00009543 Iteration 3 RMS(Cart)= 0.00001239 RMS(Int)= 0.00009766 Iteration 4 RMS(Cart)= 0.00000215 RMS(Int)= 0.00009807 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04514 0.00021 0.00134 0.00365 0.00499 2.05013 R2 2.05064 0.00044 0.00117 0.00368 0.00485 2.05549 R3 2.54233 0.00927 -0.00035 0.01318 0.01287 2.55519 R4 4.15740 0.02943 0.00000 0.00000 0.00000 4.15740 R5 2.06674 -0.00109 -0.00024 -0.00357 -0.00381 2.06294 R6 2.70722 0.02027 -0.01106 0.03211 0.02086 2.72809 R7 2.06243 0.00030 -0.00073 -0.00051 -0.00123 2.06120 R8 2.54015 0.00889 -0.00161 0.00871 0.00685 2.54699 R9 1.98341 0.01527 -0.00682 0.00703 0.00096 1.98437 R10 2.05162 0.00385 0.00147 0.01409 0.01556 2.06718 R11 4.20281 0.03597 0.00000 0.00000 0.00000 4.20281 R12 3.61839 0.02406 0.11882 0.37410 0.49374 4.11213 R13 2.05101 0.00343 0.00044 0.01058 0.01102 2.06202 R14 1.98332 0.01352 -0.00389 0.01331 0.01032 1.99364 R15 2.56222 -0.01018 0.00375 -0.01031 -0.00636 2.55586 R16 2.05060 -0.00179 -0.00039 -0.00637 -0.00676 2.04384 R17 2.05459 -0.00175 0.00085 -0.00327 -0.00241 2.05218 A1 1.95093 0.00105 -0.00013 0.00810 0.00714 1.95808 A2 2.19172 -0.00295 -0.00193 -0.02567 -0.02839 2.16333 A3 2.11161 0.00121 -0.00104 0.00766 0.00583 2.11743 A4 2.12416 -0.00705 0.00552 -0.01944 -0.01444 2.10973 A5 2.11420 0.01192 -0.01569 0.02503 0.00823 2.12243 A6 2.03156 -0.00466 0.00773 -0.00382 0.00341 2.03497 A7 2.02742 -0.00476 0.00581 -0.00973 -0.00428 2.02314 A8 2.12878 0.01269 -0.00974 0.04658 0.03545 2.16423 A9 2.12066 -0.00823 0.00290 -0.04133 -0.03854 2.08212 A10 2.30444 -0.00029 0.01993 0.04770 0.06637 2.37081 A11 2.05434 0.00298 -0.01286 -0.01229 -0.02569 2.02865 A12 1.90894 -0.00183 -0.00995 -0.02625 -0.03693 1.87201 A13 1.35740 -0.00577 -0.00191 -0.14904 -0.14823 1.20918 A14 1.94466 -0.00182 -0.00862 -0.02476 -0.03515 1.90951 A15 2.07353 0.00062 -0.01492 -0.02384 -0.04040 2.03313 A16 2.26275 0.00126 0.02335 0.04377 0.06548 2.32822 A17 1.22478 0.00844 -0.01819 -0.03774 -0.05414 1.17064 A18 2.12439 0.00224 -0.00598 0.00660 -0.00080 2.12359 A19 2.14091 -0.00030 -0.00213 0.00099 -0.00257 2.13835 A20 1.96994 -0.00029 0.00002 0.00675 0.00527 1.97521 D1 -2.92566 0.00385 0.00893 0.06854 0.07733 -2.84833 D2 0.39654 0.00290 0.03807 0.05689 0.09489 0.49142 D3 -0.06169 0.00081 -0.00895 0.02336 0.01448 -0.04720 D4 -3.02268 -0.00014 0.02020 0.01170 0.03205 -2.99063 D5 3.04501 0.00001 -0.02793 0.02650 -0.00220 3.04281 D6 0.02238 0.00341 -0.01398 0.07162 0.05768 0.08005 D7 0.07487 -0.00053 -0.00026 0.01719 0.01645 0.09132 D8 -2.94777 0.00286 0.01370 0.06231 0.07633 -2.87144 D9 -0.23686 -0.00199 -0.04488 -0.03586 -0.08083 -0.31769 D10 3.11549 -0.00763 -0.00837 -0.09341 -0.10223 3.01325 D11 3.02999 0.00125 -0.03023 0.00909 -0.02158 3.00841 D12 0.09915 -0.00439 0.00628 -0.04846 -0.04299 0.05617 D13 1.88434 -0.01041 0.04629 -0.00417 0.04110 1.92544 D14 -1.45487 -0.00469 0.01201 0.05025 0.06099 -1.39388 D15 -2.16438 -0.00234 0.04315 -0.06068 -0.01781 -2.18219 D16 -1.12202 -0.00977 -0.00447 -0.28867 -0.29382 -1.41584 D17 2.09371 -0.01073 0.01892 -0.20747 -0.18866 1.90505 D18 -2.90692 -0.00748 0.03268 -0.07620 -0.04416 -2.95108 D19 -0.11652 -0.00166 -0.01208 -0.02403 -0.03635 -0.15287 D20 0.15591 -0.00654 0.00754 -0.16222 -0.15445 0.00146 D21 2.94630 -0.00072 -0.03722 -0.11005 -0.14664 2.79967 Item Value Threshold Converged? Maximum Force 0.020585 0.000450 NO RMS Force 0.006901 0.000300 NO Maximum Displacement 0.912216 0.001800 NO RMS Displacement 0.237538 0.001200 NO Predicted change in Energy=-1.561829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415419 -0.876803 0.193829 2 1 0 1.867367 -0.081403 0.776968 3 1 0 2.091922 -1.716400 0.050474 4 6 0 0.083992 -1.005240 -0.003948 5 1 0 -0.341872 -1.946749 -0.355967 6 6 0 -0.795920 0.139224 0.003801 7 1 0 -1.835938 -0.057235 -0.259787 8 6 0 -0.373217 1.414209 0.114838 9 1 0 0.504411 1.891381 0.438492 10 1 0 -1.133810 2.189099 -0.018113 11 6 0 1.194289 1.671636 -1.441748 12 1 0 1.883791 2.466288 -1.152299 13 1 0 0.267114 2.094314 -1.715037 14 6 0 1.717315 0.429122 -1.550711 15 1 0 1.160666 -0.384306 -1.995945 16 1 0 2.785275 0.238780 -1.500160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084882 0.000000 3 H 1.087717 1.803173 0.000000 4 C 1.352150 2.154932 2.130842 0.000000 5 H 2.129585 3.105446 2.478226 1.091658 0.000000 6 C 2.440992 2.782006 3.432950 1.443642 2.164920 7 H 3.383605 3.845766 4.275180 2.156455 2.410757 8 C 2.907610 2.774074 3.985193 2.465133 3.393918 9 H 2.924489 2.421588 3.960660 2.960222 4.009813 10 H 3.992899 3.846348 5.065863 3.418632 4.224518 11 C 3.036207 2.906696 3.809365 3.235072 4.078165 12 H 3.634239 3.195790 4.357162 4.075474 5.006258 13 H 3.713477 3.674866 4.579136 3.545221 4.306754 14 C 2.200000 2.387727 2.703218 2.667885 3.363395 15 H 2.258886 2.877539 2.613339 2.347943 2.718157 16 H 2.447576 2.475961 2.589967 3.329138 3.983059 6 7 8 9 10 6 C 0.000000 7 H 1.090740 0.000000 8 C 1.347810 2.108327 0.000000 9 H 2.224830 3.124409 1.050083 0.000000 10 H 2.077652 2.365884 1.093907 1.726526 0.000000 11 C 2.898074 3.683518 2.224030 2.014826 2.777508 12 H 3.732646 4.582699 2.794028 2.182619 3.235603 13 H 2.811907 3.342117 2.054510 2.176046 2.202527 14 C 2.969326 3.811644 2.848644 2.750684 3.684466 15 H 2.846278 3.478628 3.169048 3.396455 3.974778 16 H 3.885455 4.793929 3.737101 3.419327 4.621627 11 12 13 14 15 11 C 0.000000 12 H 1.091176 0.000000 13 H 1.054986 1.751766 0.000000 14 C 1.352505 2.082424 2.214260 0.000000 15 H 2.129593 3.059500 2.649699 1.081554 0.000000 16 H 2.141897 2.428060 3.135333 1.085967 1.809252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.929319 1.199889 -0.552088 2 1 0 -0.412448 1.007630 -1.486353 3 1 0 -1.240851 2.238055 -0.461054 4 6 0 -1.467587 0.233735 0.225808 5 1 0 -2.199571 0.478927 0.997688 6 6 0 -0.935021 -1.107974 0.243010 7 1 0 -1.377308 -1.787132 0.972968 8 6 0 0.171670 -1.488243 -0.425737 9 1 0 0.737834 -1.107077 -1.223763 10 1 0 0.533100 -2.501235 -0.226117 11 6 0 1.755309 -0.034924 0.145454 12 1 0 2.509291 0.026957 -0.640898 13 1 0 1.844184 -0.960268 0.644288 14 6 0 1.052380 1.092780 0.397332 15 1 0 0.412634 1.181327 1.264883 16 1 0 1.308534 2.051245 -0.044315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124406 3.7089885 2.3438087 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5781842177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959376 -0.012907 0.001324 -0.281831 Ang= -32.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.126992167601 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0060 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 -0.000684899 -0.017635231 0.027019843 2 1 -0.000756377 0.002236720 -0.004029571 3 1 -0.000671162 0.002276901 -0.001042118 4 6 0.001019578 0.000693104 0.001355262 5 1 -0.000223197 0.000163896 0.000749561 6 6 0.003653957 -0.002215970 0.000488786 7 1 -0.001509002 -0.000869076 0.001748926 8 6 -0.041822863 0.004607971 0.017677957 9 1 0.013523206 -0.005364453 0.018684128 10 1 -0.000231745 0.002327136 -0.000767927 11 6 0.041779043 -0.002097162 -0.014366161 12 1 -0.002067631 0.002544286 0.003899992 13 1 -0.010016150 -0.003249246 -0.015690974 14 6 -0.000243498 0.015427760 -0.033871427 15 1 0.000684197 0.000520618 -0.007196608 16 1 -0.002433457 0.000632746 0.005340330 ------------------------------------------------------------------- Cartesian Forces: Max 0.041822863 RMS 0.012550239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040118594 RMS 0.010129391 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.11D-03 DEPred=-1.56D-02 R= 3.27D-01 Trust test= 3.27D-01 RLast= 7.13D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.01249 0.01877 0.02075 0.02177 Eigenvalues --- 0.02252 0.02430 0.02526 0.03083 0.03340 Eigenvalues --- 0.03473 0.05065 0.07494 0.15728 0.15833 Eigenvalues --- 0.15868 0.15888 0.15945 0.15984 0.15999 Eigenvalues --- 0.16000 0.16708 0.18783 0.21157 0.25891 Eigenvalues --- 0.32572 0.34248 0.34298 0.35653 0.35749 Eigenvalues --- 0.35773 0.35842 0.35896 0.35918 0.35991 Eigenvalues --- 0.37498 0.54326 0.58479 0.59189 0.93720 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45070480D-02 EMin= 5.37389160D-03 Quartic linear search produced a step of -0.34854. Iteration 1 RMS(Cart)= 0.12870173 RMS(Int)= 0.03360567 Iteration 2 RMS(Cart)= 0.08551535 RMS(Int)= 0.00439977 Iteration 3 RMS(Cart)= 0.00654023 RMS(Int)= 0.00046505 Iteration 4 RMS(Cart)= 0.00004331 RMS(Int)= 0.00046489 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00046489 Iteration 1 RMS(Cart)= 0.00024515 RMS(Int)= 0.00005011 Iteration 2 RMS(Cart)= 0.00003865 RMS(Int)= 0.00005336 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00005445 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00005464 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05013 -0.00084 -0.00174 0.00021 -0.00153 2.04860 R2 2.05549 -0.00204 -0.00169 0.00021 -0.00148 2.05400 R3 2.55519 0.00190 -0.00448 0.02622 0.02183 2.57702 R4 4.15740 0.02666 0.00000 0.00000 0.00000 4.15740 R5 2.06294 -0.00030 0.00133 -0.00508 -0.00375 2.05918 R6 2.72809 -0.00141 -0.00727 0.05925 0.05180 2.77988 R7 2.06120 0.00117 0.00043 0.00154 0.00197 2.06317 R8 2.54699 -0.00228 -0.00239 0.02947 0.02678 2.57378 R9 1.98437 0.00414 -0.00034 0.02814 0.02811 2.01248 R10 2.06718 0.00190 -0.00542 0.01826 0.01284 2.08002 R11 4.20281 0.04012 0.00000 0.00000 0.00000 4.20281 R12 4.11213 0.01237 -0.17209 0.44768 0.27586 4.38799 R13 2.06202 0.00158 -0.00384 0.01564 0.01180 2.07382 R14 1.99364 0.00725 -0.00360 0.02177 0.01870 2.01234 R15 2.55586 -0.00170 0.00222 -0.01230 -0.00993 2.54593 R16 2.04384 0.00222 0.00236 -0.00115 0.00120 2.04504 R17 2.05218 -0.00226 0.00084 -0.00750 -0.00665 2.04553 A1 1.95808 0.00062 -0.00249 0.00644 0.00413 1.96220 A2 2.16333 -0.00102 0.00990 -0.01716 -0.00709 2.15624 A3 2.11743 0.00171 -0.00203 0.00921 0.00734 2.12478 A4 2.10973 0.00372 0.00503 -0.03340 -0.02815 2.08158 A5 2.12243 -0.00782 -0.00287 0.04579 0.04245 2.16488 A6 2.03497 0.00397 -0.00119 -0.01386 -0.01477 2.02020 A7 2.02314 0.00731 0.00149 -0.01561 -0.01357 2.00958 A8 2.16423 -0.01560 -0.01236 0.05161 0.03846 2.20270 A9 2.08212 0.00865 0.01343 -0.03912 -0.02503 2.05708 A10 2.37081 -0.02712 -0.02313 -0.01661 -0.04023 2.33059 A11 2.02865 0.01419 0.00895 0.02329 0.03259 2.06123 A12 1.87201 0.01213 0.01287 -0.00766 0.00537 1.87738 A13 1.20918 0.00876 0.05166 -0.11474 -0.06184 1.14734 A14 1.90951 0.00607 0.01225 -0.00050 0.01205 1.92156 A15 2.03313 0.00907 0.01408 0.01724 0.03166 2.06479 A16 2.32822 -0.01572 -0.02282 -0.01903 -0.04126 2.28696 A17 1.17064 0.00797 0.01887 -0.08312 -0.06392 1.10672 A18 2.12359 -0.00086 0.00028 0.01534 0.01473 2.13832 A19 2.13835 -0.00074 0.00090 0.00000 0.00001 2.13835 A20 1.97521 0.00111 -0.00184 0.00740 0.00465 1.97986 D1 -2.84833 -0.00394 -0.02695 0.02158 -0.00549 -2.85382 D2 0.49142 -0.00360 -0.03307 0.03217 -0.00073 0.49069 D3 -0.04720 0.00108 -0.00505 0.01730 0.01208 -0.03512 D4 -2.99063 0.00141 -0.01117 0.02789 0.01684 -2.97379 D5 3.04281 -0.00037 0.00077 -0.07023 -0.06984 2.97297 D6 0.08005 -0.00381 -0.02010 -0.04545 -0.06583 0.01423 D7 0.09132 -0.00010 -0.00573 -0.05757 -0.06349 0.02783 D8 -2.87144 -0.00354 -0.02660 -0.03279 -0.05948 -2.93091 D9 -0.31769 -0.00027 0.02817 -0.10390 -0.07647 -0.39416 D10 3.01325 0.00379 0.03563 -0.09635 -0.06150 2.95176 D11 3.00841 -0.00358 0.00752 -0.08100 -0.07369 2.93472 D12 0.05617 0.00049 0.01498 -0.07345 -0.05871 -0.00255 D13 1.92544 0.00773 -0.01433 -0.06203 -0.07790 1.84754 D14 -1.39388 0.00450 -0.02126 -0.06662 -0.08904 -1.48291 D15 -2.18219 0.00020 0.00621 -0.04274 -0.03589 -2.21809 D16 -1.41584 0.02125 0.10241 0.27181 0.37392 -1.04192 D17 1.90505 0.02386 0.06576 0.28608 0.35121 2.25626 D18 -2.95108 0.00770 0.01539 -0.05547 -0.04029 -2.99137 D19 -0.15287 0.00612 0.01267 0.02819 0.04083 -0.11204 D20 0.00146 0.00448 0.05383 -0.07221 -0.01835 -0.01689 D21 2.79967 0.00290 0.05111 0.01145 0.06277 2.86244 Item Value Threshold Converged? Maximum Force 0.026423 0.000450 NO RMS Force 0.007761 0.000300 NO Maximum Displacement 0.555666 0.001800 NO RMS Displacement 0.187378 0.001200 NO Predicted change in Energy=-1.289637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433009 -0.893923 0.113184 2 1 0 1.967403 -0.088166 0.603481 3 1 0 2.060493 -1.765236 -0.055629 4 6 0 0.072773 -0.965930 0.047986 5 1 0 -0.398676 -1.913407 -0.211652 6 6 0 -0.815616 0.206448 0.064941 7 1 0 -1.863568 -0.002421 -0.159018 8 6 0 -0.426304 1.509955 0.130568 9 1 0 0.456007 1.995418 0.476965 10 1 0 -1.185056 2.287229 -0.047428 11 6 0 1.161956 1.554905 -1.425618 12 1 0 1.668749 2.345846 -0.858253 13 1 0 0.250989 1.924502 -1.834904 14 6 0 1.816190 0.394731 -1.628236 15 1 0 1.441720 -0.376663 -2.288434 16 1 0 2.850737 0.252631 -1.343266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084072 0.000000 3 H 1.086932 1.804344 0.000000 4 C 1.363699 2.160709 2.144914 0.000000 5 H 2.121305 3.097463 2.468564 1.089674 0.000000 6 C 2.503888 2.849915 3.489137 1.471052 2.178102 7 H 3.425826 3.907057 4.303075 2.172698 2.408432 8 C 3.039075 2.916757 4.116516 2.527035 3.440535 9 H 3.071670 2.577140 4.123172 3.016699 4.059998 10 H 4.123080 4.000523 5.191929 3.489166 4.276763 11 C 2.904848 2.732338 3.702375 3.116479 3.992302 12 H 3.390481 2.854869 4.206978 3.786326 4.778448 13 H 3.624326 3.597587 4.478202 3.454219 4.217411 14 C 2.200000 2.288365 2.682953 2.774999 3.498548 15 H 2.456706 2.953429 2.701191 2.771301 3.172012 16 H 2.333621 2.164774 2.520770 3.337298 4.065827 6 7 8 9 10 6 C 0.000000 7 H 1.091782 0.000000 8 C 1.361984 2.106387 0.000000 9 H 2.233204 3.126701 1.064959 0.000000 10 H 2.116309 2.390675 1.100701 1.747349 0.000000 11 C 2.819733 3.630886 2.224030 2.076592 2.818541 12 H 3.406080 4.298901 2.462870 1.837485 2.967335 13 H 2.774665 3.315565 2.119824 2.322024 2.321393 14 C 3.135076 3.982078 3.060375 2.973914 3.884325 15 H 3.312697 3.949607 3.591714 3.774364 4.361007 16 H 3.927764 4.867460 3.806843 3.476389 4.701746 11 12 13 14 15 11 C 0.000000 12 H 1.097419 0.000000 13 H 1.064884 1.772405 0.000000 14 C 1.347249 2.102727 2.198355 0.000000 15 H 2.133934 3.083668 2.630378 1.082191 0.000000 16 H 2.134170 2.452322 3.129785 1.082445 1.809608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362499 1.479641 -0.517952 2 1 0 0.623100 0.933803 -1.417597 3 1 0 0.935799 2.396582 -0.408562 4 6 0 -0.779893 1.258643 0.193227 5 1 0 -1.111333 2.005351 0.914313 6 6 0 -1.483047 -0.032576 0.241401 7 1 0 -2.284580 -0.096966 0.979903 8 6 0 -1.102970 -1.179542 -0.387099 9 1 0 -0.489329 -1.383558 -1.233243 10 1 0 -1.619688 -2.113572 -0.118525 11 6 0 1.053302 -1.261296 0.151523 12 1 0 1.250315 -1.780800 -0.794855 13 1 0 0.497982 -1.891438 0.806137 14 6 0 1.649408 -0.071826 0.363419 15 1 0 1.614385 0.434330 1.319303 16 1 0 2.387554 0.338004 -0.313979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1711851 3.7656018 2.2748423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6750278984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906691 0.011957 -0.008893 0.421533 Ang= 49.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.119692338049 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0057 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 -0.018981031 -0.011286302 0.023562472 2 1 -0.001739157 0.000691750 -0.000172252 3 1 -0.002329691 0.001854578 -0.000850900 4 6 0.004823679 0.018162696 -0.002582823 5 1 -0.001732101 0.000759981 0.000127474 6 6 0.019978618 0.000226606 0.001231028 7 1 0.000137929 -0.002175746 0.000814249 8 6 -0.034735480 -0.013101842 0.016342651 9 1 0.006869895 -0.007145145 0.012512589 10 1 0.002648671 -0.004005926 0.000298209 11 6 0.030979290 0.010813995 -0.011279607 12 1 0.000003779 -0.000564090 -0.002873630 13 1 -0.003906191 -0.004962246 -0.014389497 14 6 -0.001700871 0.010556965 -0.022529824 15 1 -0.000917993 -0.000564367 -0.000153648 16 1 0.000600654 0.000739094 -0.000056491 ------------------------------------------------------------------- Cartesian Forces: Max 0.034735480 RMS 0.011022905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029357368 RMS 0.008728293 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.30D-03 DEPred=-1.29D-02 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.4270D+00 1.9495D+00 Trust test= 5.66D-01 RLast= 6.50D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00866 0.01603 0.01871 0.02047 0.02127 Eigenvalues --- 0.02210 0.02399 0.02538 0.03056 0.03231 Eigenvalues --- 0.03422 0.05805 0.07963 0.13299 0.15798 Eigenvalues --- 0.15857 0.15939 0.15948 0.15960 0.15999 Eigenvalues --- 0.16016 0.16347 0.17400 0.20929 0.24167 Eigenvalues --- 0.32874 0.34248 0.34297 0.35710 0.35749 Eigenvalues --- 0.35792 0.35824 0.35910 0.35938 0.36173 Eigenvalues --- 0.39177 0.53930 0.59091 0.61578 0.86981 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10879761D-02 EMin= 8.65623596D-03 Quartic linear search produced a step of -0.19610. Iteration 1 RMS(Cart)= 0.18153618 RMS(Int)= 0.01558926 Iteration 2 RMS(Cart)= 0.02765564 RMS(Int)= 0.00056146 Iteration 3 RMS(Cart)= 0.00039916 RMS(Int)= 0.00049617 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00049617 Iteration 1 RMS(Cart)= 0.00013269 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00001917 RMS(Int)= 0.00002702 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00002750 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04860 -0.00042 0.00030 -0.00422 -0.00392 2.04468 R2 2.05400 -0.00270 0.00029 -0.00932 -0.00903 2.04498 R3 2.57702 -0.01865 -0.00428 -0.01338 -0.01761 2.55941 R4 4.15740 0.02230 0.00000 0.00000 0.00000 4.15740 R5 2.05918 0.00006 0.00074 -0.00121 -0.00048 2.05871 R6 2.77988 -0.02826 -0.01016 -0.04799 -0.05828 2.72161 R7 2.06317 0.00012 -0.00039 0.00239 0.00201 2.06517 R8 2.57378 -0.02175 -0.00525 -0.02054 -0.02597 2.54781 R9 2.01248 0.00350 -0.00551 0.01884 0.01356 2.02604 R10 2.08002 -0.00470 -0.00252 -0.00562 -0.00813 2.07189 R11 4.20281 0.02936 0.00000 0.00000 0.00000 4.20281 R12 4.38799 0.01294 -0.05410 0.15445 0.10037 4.48836 R13 2.07382 -0.00189 -0.00231 0.00107 -0.00125 2.07257 R14 2.01234 0.00148 -0.00367 0.01346 0.01011 2.02245 R15 2.54593 -0.00009 0.00195 0.00214 0.00419 2.55012 R16 2.04504 0.00081 -0.00024 0.00730 0.00707 2.05211 R17 2.04553 0.00046 0.00130 -0.00295 -0.00165 2.04388 A1 1.96220 0.00199 -0.00081 0.01295 0.01133 1.97354 A2 2.15624 -0.00172 0.00139 0.00154 0.00215 2.15838 A3 2.12478 -0.00013 -0.00144 0.00600 0.00377 2.12855 A4 2.08158 0.00710 0.00552 0.02570 0.03133 2.11290 A5 2.16488 -0.00940 -0.00832 -0.03566 -0.04432 2.12056 A6 2.02020 0.00258 0.00290 0.00850 0.01157 2.03176 A7 2.00958 0.00450 0.00266 0.02528 0.02806 2.03764 A8 2.20270 -0.01205 -0.00754 -0.07072 -0.07889 2.12381 A9 2.05708 0.00764 0.00491 0.05020 0.05534 2.11242 A10 2.33059 -0.01181 0.00789 -0.13824 -0.13214 2.19845 A11 2.06123 0.00431 -0.00639 0.06237 0.05448 2.11572 A12 1.87738 0.00749 -0.00105 0.06033 0.05765 1.93503 A13 1.14734 -0.00128 0.01213 -0.02195 -0.00904 1.13829 A14 1.92156 0.00638 -0.00236 0.05077 0.04831 1.96987 A15 2.06479 0.00680 -0.00621 0.06807 0.06180 2.12660 A16 2.28696 -0.01355 0.00809 -0.11604 -0.10771 2.17926 A17 1.10672 0.01221 0.01253 -0.06103 -0.04865 1.05807 A18 2.13832 -0.00015 -0.00289 0.00343 0.00072 2.13903 A19 2.13835 -0.00066 0.00000 -0.00523 -0.00506 2.13330 A20 1.97986 0.00078 -0.00091 0.00516 0.00443 1.98429 D1 -2.85382 0.00087 0.00108 -0.06756 -0.06669 -2.92051 D2 0.49069 -0.00120 0.00014 -0.06003 -0.05983 0.43086 D3 -0.03512 0.00179 -0.00237 0.01534 0.01291 -0.02220 D4 -2.97379 -0.00027 -0.00330 0.02287 0.01977 -2.95402 D5 2.97297 0.00495 0.01370 -0.04615 -0.03284 2.94013 D6 0.01423 0.00337 0.01291 -0.08369 -0.07077 -0.05654 D7 0.02783 0.00241 0.01245 -0.04091 -0.02878 -0.00095 D8 -2.93091 0.00083 0.01166 -0.07845 -0.06671 -2.99762 D9 -0.39416 0.00502 0.01500 -0.06191 -0.04729 -0.44145 D10 2.95176 0.00391 0.01206 0.03975 0.05148 3.00324 D11 2.93472 0.00376 0.01445 -0.09760 -0.08350 2.85122 D12 -0.00255 0.00265 0.01151 0.00406 0.01527 0.01273 D13 1.84754 0.00572 0.01528 0.18184 0.19576 2.04330 D14 -1.48291 0.00673 0.01746 0.09078 0.10794 -1.37497 D15 -2.21809 -0.00012 0.00704 -0.05796 -0.05072 -2.26881 D16 -1.04192 -0.00374 -0.07332 -0.09561 -0.16923 -1.21116 D17 2.25626 -0.00185 -0.06887 -0.12716 -0.19638 2.05988 D18 -2.99137 0.00071 0.00790 0.02849 0.03626 -2.95511 D19 -0.11204 0.00065 -0.00801 0.04551 0.03734 -0.07470 D20 -0.01689 -0.00154 0.00360 0.05915 0.06290 0.04601 D21 2.86244 -0.00160 -0.01231 0.07617 0.06398 2.92642 Item Value Threshold Converged? Maximum Force 0.028116 0.000450 NO RMS Force 0.007237 0.000300 NO Maximum Displacement 0.475104 0.001800 NO RMS Displacement 0.189238 0.001200 NO Predicted change in Energy=-7.084289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422059 -0.783070 0.171824 2 1 0 1.873982 0.123810 0.551364 3 1 0 2.127695 -1.596760 0.066722 4 6 0 0.084284 -0.979845 0.094496 5 1 0 -0.328045 -1.969662 -0.098079 6 6 0 -0.835022 0.125308 0.006594 7 1 0 -1.870572 -0.115261 -0.246525 8 6 0 -0.412163 1.404326 0.061920 9 1 0 0.486800 1.750440 0.532607 10 1 0 -1.096710 2.238174 -0.133472 11 6 0 1.257871 1.642417 -1.387427 12 1 0 1.855509 2.334557 -0.781909 13 1 0 0.391905 2.104446 -1.814082 14 6 0 1.683317 0.393094 -1.668932 15 1 0 1.190306 -0.241442 -2.399376 16 1 0 2.659588 0.035386 -1.371035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081996 0.000000 3 H 1.082156 1.805439 0.000000 4 C 1.354379 2.151697 2.134686 0.000000 5 H 2.131599 3.106980 2.489352 1.089421 0.000000 6 C 2.438620 2.763237 3.427365 1.440213 2.157981 7 H 3.385617 3.836074 4.275407 2.164547 2.416657 8 C 2.856773 2.665658 3.931593 2.435527 3.378827 9 H 2.724618 2.137884 3.756772 2.794354 3.860167 10 H 3.945291 3.710060 5.014338 3.435456 4.277614 11 C 2.888115 2.538635 3.655600 3.232593 4.150261 12 H 3.288933 2.581736 4.031069 3.858832 4.874611 13 H 3.652778 3.422690 4.499925 3.640076 4.478990 14 C 2.200000 2.244679 2.677590 2.748007 3.477897 15 H 2.637829 3.050851 2.966012 2.826291 3.253936 16 H 2.140505 2.078609 2.239186 3.132198 3.816619 6 7 8 9 10 6 C 0.000000 7 H 1.092843 0.000000 8 C 1.348243 2.128671 0.000000 9 H 2.159851 3.105654 1.072135 0.000000 10 H 2.133612 2.479979 1.096396 1.785791 0.000000 11 C 2.936855 3.765401 2.224030 2.071895 2.733383 12 H 3.569520 4.491316 2.592241 1.985575 3.024129 13 H 2.955875 3.535977 2.157794 2.375136 2.249068 14 C 3.036631 3.861579 2.899910 2.849704 3.672942 15 H 3.166252 3.744284 3.366666 3.613729 4.063650 16 H 3.757425 4.670071 3.655545 3.359505 4.526987 11 12 13 14 15 11 C 0.000000 12 H 1.096759 0.000000 13 H 1.070235 1.805677 0.000000 14 C 1.349466 2.141434 2.148846 0.000000 15 H 2.139517 3.113594 2.546214 1.085930 0.000000 16 H 2.132517 2.505953 3.101562 1.081574 1.814637 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502864 1.351730 -0.559017 2 1 0 0.097386 0.955250 -1.367238 3 1 0 -0.501361 2.433202 -0.520614 4 6 0 -1.380457 0.610183 0.158119 5 1 0 -2.106871 1.082144 0.818734 6 6 0 -1.234291 -0.817215 0.282151 7 1 0 -1.861079 -1.312887 1.027639 8 6 0 -0.257024 -1.487535 -0.360795 9 1 0 0.232222 -1.175802 -1.262423 10 1 0 -0.071491 -2.549859 -0.162981 11 6 0 1.670054 -0.453165 0.042638 12 1 0 2.109167 -0.608176 -0.950353 13 1 0 1.652719 -1.345310 0.633553 14 6 0 1.342117 0.776260 0.492114 15 1 0 1.067327 0.966682 1.525300 16 1 0 1.556768 1.673205 -0.072880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4756128 3.6664053 2.3661495 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7104756807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956321 -0.008345 0.006026 -0.292137 Ang= -33.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.117669051776 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0056 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 -0.006325019 -0.016281570 0.021903638 2 1 0.000182009 -0.000830951 0.005519604 3 1 -0.000411863 -0.000906547 0.000951382 4 6 0.004219886 -0.002017306 -0.004993152 5 1 0.000218514 -0.001076866 0.000789331 6 6 -0.002469473 0.000914920 -0.000564351 7 1 0.001131944 0.000305773 -0.000522658 8 6 -0.029718789 0.009672584 0.022051847 9 1 0.003839135 -0.001395664 0.008674718 10 1 0.002785321 -0.004765676 -0.000439554 11 6 0.019761424 0.000907722 -0.014488701 12 1 -0.002908569 -0.004205406 -0.003472778 13 1 -0.002134874 0.002747416 -0.010154280 14 6 0.008665105 0.016017775 -0.024121962 15 1 -0.001687944 -0.000292190 0.004811576 16 1 0.004853192 0.001205986 -0.005944660 ------------------------------------------------------------------- Cartesian Forces: Max 0.029718789 RMS 0.009371697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033192431 RMS 0.007644693 Search for a local minimum. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.02D-03 DEPred=-7.08D-03 R= 2.86D-01 Trust test= 2.86D-01 RLast= 4.85D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.01463 0.01894 0.02052 0.02201 Eigenvalues --- 0.02345 0.02457 0.02975 0.03013 0.03272 Eigenvalues --- 0.03774 0.05430 0.07567 0.15366 0.15703 Eigenvalues --- 0.15824 0.15889 0.15938 0.15996 0.15998 Eigenvalues --- 0.16038 0.16625 0.19917 0.21319 0.24039 Eigenvalues --- 0.32116 0.34244 0.34294 0.35189 0.35711 Eigenvalues --- 0.35804 0.35836 0.35887 0.35944 0.36178 Eigenvalues --- 0.39517 0.52716 0.58272 0.59321 0.81316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.55817941D-03 EMin= 1.14785783D-02 Quartic linear search produced a step of -0.39402. Iteration 1 RMS(Cart)= 0.16678387 RMS(Int)= 0.02150682 Iteration 2 RMS(Cart)= 0.07362413 RMS(Int)= 0.00621435 Iteration 3 RMS(Cart)= 0.00720530 RMS(Int)= 0.00578221 Iteration 4 RMS(Cart)= 0.00047364 RMS(Int)= 0.00578197 Iteration 5 RMS(Cart)= 0.00003439 RMS(Int)= 0.00578196 Iteration 6 RMS(Cart)= 0.00000257 RMS(Int)= 0.00578196 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.00578196 Iteration 1 RMS(Cart)= 0.00325894 RMS(Int)= 0.00061788 Iteration 2 RMS(Cart)= 0.00043553 RMS(Int)= 0.00065348 Iteration 3 RMS(Cart)= 0.00006078 RMS(Int)= 0.00066372 Iteration 4 RMS(Cart)= 0.00000851 RMS(Int)= 0.00066525 Iteration 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.00066547 Iteration 6 RMS(Cart)= 0.00000017 RMS(Int)= 0.00066550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04468 0.00132 0.00155 -0.00073 0.00082 2.04550 R2 2.04498 0.00032 0.00356 -0.00756 -0.00400 2.04098 R3 2.55941 -0.00259 0.00694 -0.02273 -0.01407 2.54534 R4 4.15740 0.03319 0.00000 0.00000 0.00000 4.15740 R5 2.05871 0.00076 0.00019 0.00019 0.00038 2.05909 R6 2.72161 0.00353 0.02296 -0.07051 -0.04930 2.67231 R7 2.06517 -0.00102 -0.00079 -0.00120 -0.00199 2.06318 R8 2.54781 0.00208 0.01023 -0.01920 -0.01271 2.53510 R9 2.02604 0.00453 -0.00534 0.00382 0.00268 2.02873 R10 2.07189 -0.00529 0.00320 -0.01716 -0.01395 2.05794 R11 4.20281 0.02465 0.00000 0.00000 0.00000 4.20281 R12 4.48836 0.00866 -0.03955 0.30611 0.26898 4.75733 R13 2.07257 -0.00616 0.00049 -0.01113 -0.01064 2.06193 R14 2.02245 0.00820 -0.00398 -0.00067 0.00095 2.02340 R15 2.55012 0.00272 -0.00165 0.01337 0.01306 2.56318 R16 2.05211 -0.00230 -0.00278 0.00380 0.00102 2.05313 R17 2.04388 0.00234 0.00065 0.00442 0.00507 2.04895 A1 1.97354 0.00046 -0.00447 0.00470 -0.00045 1.97309 A2 2.15838 -0.00042 -0.00085 -0.00216 -0.00365 2.15473 A3 2.12855 -0.00112 -0.00149 -0.01270 -0.01483 2.11372 A4 2.11290 -0.00095 -0.01234 0.03255 0.02211 2.13501 A5 2.12056 0.00176 0.01746 -0.04034 -0.02825 2.09231 A6 2.03176 -0.00055 -0.00456 0.01157 0.00965 2.04142 A7 2.03764 -0.00162 -0.01105 0.01333 0.00625 2.04389 A8 2.12381 0.00322 0.03108 -0.05375 -0.03458 2.08923 A9 2.11242 -0.00204 -0.02180 0.03634 0.02081 2.13323 A10 2.19845 0.00914 0.05207 -0.02811 0.01843 2.21688 A11 2.11572 -0.00391 -0.02147 0.00721 -0.00874 2.10698 A12 1.93503 -0.00346 -0.02271 0.01943 -0.00177 1.93326 A13 1.13829 -0.01304 0.00356 -0.13160 -0.10542 1.03287 A14 1.96987 -0.00522 -0.01903 0.02128 -0.00010 1.96977 A15 2.12660 -0.00558 -0.02435 0.02314 -0.00241 2.12419 A16 2.17926 0.01029 0.04244 -0.05291 -0.00909 2.17017 A17 1.05807 0.01709 0.01917 -0.09114 -0.06905 0.98902 A18 2.13903 -0.00052 -0.00028 -0.00616 -0.00701 2.13202 A19 2.13330 0.00052 0.00199 -0.00733 -0.00591 2.12739 A20 1.98429 -0.00047 -0.00175 0.00004 -0.00231 1.98198 D1 -2.92051 0.00537 0.02628 0.06976 0.09414 -2.82637 D2 0.43086 0.00392 0.02358 0.04647 0.07177 0.50263 D3 -0.02220 -0.00026 -0.00509 0.01673 0.00992 -0.01229 D4 -2.95402 -0.00172 -0.00779 -0.00656 -0.01246 -2.96648 D5 2.94013 0.00130 0.01294 0.05221 0.05788 2.99801 D6 -0.05654 0.00490 0.02789 0.08042 0.10472 0.04818 D7 -0.00095 -0.00003 0.01134 0.02716 0.03493 0.03398 D8 -2.99762 0.00357 0.02629 0.05537 0.08178 -2.91585 D9 -0.44145 0.00101 0.01863 -0.01731 -0.00799 -0.44944 D10 3.00324 -0.00600 -0.02029 -0.01438 -0.04447 2.95877 D11 2.85122 0.00470 0.03290 0.01442 0.04285 2.89407 D12 0.01273 -0.00232 -0.00602 0.01736 0.00637 0.01910 D13 2.04330 -0.01212 -0.07713 -0.07496 -0.16985 1.87345 D14 -1.37497 -0.00605 -0.04253 -0.07849 -0.13784 -1.51281 D15 -2.26881 -0.01201 0.01998 -0.34178 -0.30902 -2.57782 D16 -1.21116 -0.00520 0.06668 -0.05557 0.00596 -1.20519 D17 2.05988 -0.00017 0.07738 0.01523 0.08269 2.14257 D18 -2.95511 -0.00135 -0.01429 0.03870 0.02181 -2.93329 D19 -0.07470 -0.00370 -0.01471 -0.02624 -0.04340 -0.11809 D20 0.04601 -0.00663 -0.02479 -0.03897 -0.06131 -0.01529 D21 2.92642 -0.00899 -0.02521 -0.10391 -0.12652 2.79991 Item Value Threshold Converged? Maximum Force 0.018604 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.648653 0.001800 NO RMS Displacement 0.222090 0.001200 NO Predicted change in Energy=-7.949386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332371 -0.756511 0.145424 2 1 0 1.777494 0.061681 0.696863 3 1 0 2.023540 -1.564650 -0.043478 4 6 0 0.002673 -0.936245 0.027811 5 1 0 -0.432291 -1.889698 -0.270539 6 6 0 -0.865549 0.179139 0.070953 7 1 0 -1.916406 0.000996 -0.165624 8 6 0 -0.354916 1.415458 0.173146 9 1 0 0.590773 1.690913 0.600133 10 1 0 -0.987503 2.291563 0.038151 11 6 0 1.173332 1.529836 -1.438587 12 1 0 1.626942 2.388420 -0.940962 13 1 0 0.230585 1.761194 -1.890448 14 6 0 1.866516 0.384785 -1.657944 15 1 0 1.495774 -0.399248 -2.312356 16 1 0 2.927469 0.308288 -1.447856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082431 0.000000 3 H 1.080041 1.803773 0.000000 4 C 1.346935 2.143240 2.117518 0.000000 5 H 2.138029 3.102723 2.487634 1.089623 0.000000 6 C 2.389945 2.718682 3.376497 1.414125 2.141124 7 H 3.350391 3.793740 4.241385 2.144458 2.405894 8 C 2.750482 2.579566 3.819035 2.383170 3.335700 9 H 2.597424 2.017935 3.614658 2.752340 3.824330 10 H 3.831981 3.612683 4.893202 3.376285 4.229242 11 C 2.785995 2.660946 3.499290 3.098761 3.954184 12 H 3.340298 2.849359 4.073025 3.824940 4.795018 13 H 3.420167 3.460555 4.205618 3.317806 4.048767 14 C 2.200000 2.378536 2.536031 2.839154 3.518902 15 H 2.488979 3.057322 2.604708 2.827383 3.179291 16 H 2.493326 2.446033 2.509435 3.504410 4.183922 6 7 8 9 10 6 C 0.000000 7 H 1.091790 0.000000 8 C 1.341519 2.133944 0.000000 9 H 2.164801 3.118998 1.073555 0.000000 10 H 2.116196 2.480138 1.089013 1.779764 0.000000 11 C 2.874044 3.674816 2.224030 2.126428 2.725838 12 H 3.481006 4.342380 2.472985 1.983717 2.793451 13 H 2.747999 3.268468 2.172732 2.517472 2.341906 14 C 3.239683 4.084704 3.057766 2.903859 3.828572 15 H 3.404488 4.051126 3.591090 3.697349 4.351093 16 H 4.087841 5.020127 3.824595 3.400891 4.633423 11 12 13 14 15 11 C 0.000000 12 H 1.091127 0.000000 13 H 1.070736 1.801319 0.000000 14 C 1.356379 2.141498 2.150541 0.000000 15 H 2.142150 3.109505 2.538940 1.086468 0.000000 16 H 2.137583 2.505047 3.095158 1.084256 1.815962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023489 1.357288 -0.564671 2 1 0 0.239068 0.826519 -1.470764 3 1 0 0.417521 2.341574 -0.508288 4 6 0 -1.059595 1.012760 0.224012 5 1 0 -1.488848 1.697893 0.954501 6 6 0 -1.480445 -0.335904 0.285164 7 1 0 -2.229564 -0.589623 1.037793 8 6 0 -0.809305 -1.273440 -0.400601 9 1 0 -0.223059 -1.129297 -1.288328 10 1 0 -1.007683 -2.331575 -0.236448 11 6 0 1.319944 -0.971372 0.166285 12 1 0 1.629421 -1.541693 -0.710937 13 1 0 0.882017 -1.583995 0.927461 14 6 0 1.691394 0.321019 0.343802 15 1 0 1.553447 0.837630 1.289580 16 1 0 2.396649 0.810462 -0.318521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6565833 3.5702353 2.3676257 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8589193033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982761 0.018957 -0.009883 0.183638 Ang= 21.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.115490697871 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0055 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 0.015017715 -0.020908969 0.017024336 2 1 0.000967818 0.002002490 -0.001354304 3 1 0.002323845 -0.002104466 0.001108776 4 6 0.001970703 -0.019001885 -0.003470306 5 1 0.001587647 -0.001931114 -0.000363270 6 6 -0.016876554 0.003742500 -0.003954489 7 1 -0.000854799 0.001879907 0.000795824 8 6 -0.022767597 0.024774764 0.020555331 9 1 0.003865887 -0.002317320 0.007565665 10 1 0.000480865 -0.000500837 0.000034101 11 6 0.021725317 0.003950665 -0.019977715 12 1 0.000157495 -0.003016749 -0.002018066 13 1 -0.003638021 -0.000399026 -0.008094682 14 6 -0.001647202 0.015439671 -0.014365595 15 1 -0.000134539 0.000628477 0.002777787 16 1 -0.002178581 -0.002238107 0.003736607 ------------------------------------------------------------------- Cartesian Forces: Max 0.024774764 RMS 0.009962401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041882229 RMS 0.009843977 Search for a local minimum. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.18D-03 DEPred=-7.95D-03 R= 2.74D-01 Trust test= 2.74D-01 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01311 0.01460 0.01663 0.02038 0.02232 Eigenvalues --- 0.02371 0.02477 0.02777 0.03070 0.03372 Eigenvalues --- 0.05129 0.05573 0.07421 0.15082 0.15731 Eigenvalues --- 0.15842 0.15862 0.15899 0.15990 0.15999 Eigenvalues --- 0.16026 0.17297 0.17391 0.21190 0.27572 Eigenvalues --- 0.32133 0.34244 0.34295 0.35455 0.35756 Eigenvalues --- 0.35779 0.35827 0.35892 0.35941 0.36064 Eigenvalues --- 0.45298 0.53432 0.59179 0.66675 0.84769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.85951421D-03 EMin= 1.31072380D-02 Quartic linear search produced a step of -0.40177. Iteration 1 RMS(Cart)= 0.11804911 RMS(Int)= 0.00498321 Iteration 2 RMS(Cart)= 0.00698280 RMS(Int)= 0.00213040 Iteration 3 RMS(Cart)= 0.00005882 RMS(Int)= 0.00213033 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00213033 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00213033 Iteration 1 RMS(Cart)= 0.00112968 RMS(Int)= 0.00021363 Iteration 2 RMS(Cart)= 0.00015359 RMS(Int)= 0.00022600 Iteration 3 RMS(Cart)= 0.00002176 RMS(Int)= 0.00022961 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00023015 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00023023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04550 0.00122 -0.00033 0.00705 0.00672 2.05222 R2 2.04098 0.00287 0.00161 0.00495 0.00656 2.04754 R3 2.54534 0.02101 0.00565 0.01140 0.01676 2.56210 R4 4.15740 0.01800 0.00000 0.00000 0.00000 4.15740 R5 2.05909 0.00116 -0.00015 0.00197 0.00181 2.06090 R6 2.67231 0.04188 0.01981 0.04630 0.06709 2.73940 R7 2.06318 0.00034 0.00080 -0.00212 -0.00132 2.06186 R8 2.53510 0.02201 0.00510 0.01609 0.02257 2.55768 R9 2.02873 0.00192 -0.00108 0.00500 0.00281 2.03154 R10 2.05794 -0.00069 0.00561 -0.00773 -0.00212 2.05581 R11 4.20281 0.01422 0.00000 0.00000 0.00000 4.20281 R12 4.75733 0.01284 -0.10807 0.31049 0.20169 4.95902 R13 2.06193 -0.00323 0.00428 -0.01404 -0.00976 2.05217 R14 2.02340 0.00029 -0.00038 0.01219 0.00975 2.03315 R15 2.56318 -0.00917 -0.00525 -0.00595 -0.01214 2.55104 R16 2.05313 -0.00208 -0.00041 -0.00884 -0.00925 2.04388 R17 2.04895 -0.00125 -0.00204 0.00189 -0.00015 2.04880 A1 1.97309 -0.00079 0.00018 0.00686 0.00742 1.98051 A2 2.15473 0.00030 0.00147 -0.01503 -0.01320 2.14154 A3 2.11372 0.00074 0.00596 0.00336 0.00969 2.12340 A4 2.13501 -0.01338 -0.00888 -0.02418 -0.03432 2.10069 A5 2.09231 0.02242 0.01135 0.03905 0.05255 2.14486 A6 2.04142 -0.00848 -0.00388 -0.00720 -0.01249 2.02893 A7 2.04389 -0.00825 -0.00251 -0.01724 -0.02150 2.02239 A8 2.08923 0.02131 0.01389 0.05936 0.07742 2.16665 A9 2.13323 -0.01248 -0.00836 -0.03862 -0.04947 2.08376 A10 2.21688 -0.00549 -0.00740 0.05338 0.04723 2.26411 A11 2.10698 0.00329 0.00351 -0.02219 -0.02034 2.08664 A12 1.93326 0.00263 0.00071 -0.01916 -0.01878 1.91448 A13 1.03287 0.00823 0.04236 -0.07760 -0.04180 0.99107 A14 1.96977 0.00189 0.00004 -0.02677 -0.02583 1.94394 A15 2.12419 0.00036 0.00097 -0.03665 -0.03518 2.08901 A16 2.17017 -0.00105 0.00365 0.05558 0.05864 2.22881 A17 0.98902 -0.00262 0.02774 -0.01955 0.00785 0.99688 A18 2.13202 -0.00006 0.00282 -0.00660 -0.00376 2.12826 A19 2.12739 0.00180 0.00237 0.00696 0.00936 2.13675 A20 1.98198 -0.00022 0.00093 0.00303 0.00399 1.98597 D1 -2.82637 -0.00060 -0.03782 0.02404 -0.01322 -2.83959 D2 0.50263 -0.00342 -0.02883 -0.02464 -0.05394 0.44868 D3 -0.01229 0.00018 -0.00398 0.00696 0.00344 -0.00884 D4 -2.96648 -0.00263 0.00500 -0.04172 -0.03728 -3.00376 D5 2.99801 0.00177 -0.02325 0.01410 -0.00596 2.99205 D6 0.04818 0.00001 -0.04207 -0.00095 -0.04185 0.00633 D7 0.03398 -0.00015 -0.01403 -0.02987 -0.04245 -0.00847 D8 -2.91585 -0.00191 -0.03285 -0.04493 -0.07833 -2.99418 D9 -0.44944 0.00314 0.00321 0.02809 0.03458 -0.41486 D10 2.95877 0.00048 0.01787 -0.02881 -0.00713 2.95164 D11 2.89407 0.00054 -0.01722 0.00904 -0.00633 2.88775 D12 0.01910 -0.00212 -0.00256 -0.04786 -0.04803 -0.02894 D13 1.87345 -0.00493 0.06824 -0.09866 -0.02300 1.85045 D14 -1.51281 -0.00226 0.05538 -0.04812 0.01414 -1.49867 D15 -2.57782 0.01298 0.12415 0.04309 0.16246 -2.41537 D16 -1.20519 -0.00725 -0.00239 -0.01474 -0.01537 -1.22056 D17 2.14257 -0.01375 -0.03322 0.03271 0.00298 2.14556 D18 -2.93329 -0.00532 -0.00876 -0.03519 -0.04306 -2.97635 D19 -0.11809 0.00043 0.01744 -0.02176 -0.00344 -0.12154 D20 -0.01529 0.00188 0.02463 -0.08419 -0.06045 -0.07574 D21 2.79991 0.00763 0.05083 -0.07077 -0.02083 2.77907 Item Value Threshold Converged? Maximum Force 0.041853 0.000450 NO RMS Force 0.009513 0.000300 NO Maximum Displacement 0.316774 0.001800 NO RMS Displacement 0.120120 0.001200 NO Predicted change in Energy=-6.792919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416325 -0.872489 0.153116 2 1 0 1.893980 -0.063357 0.697652 3 1 0 2.059087 -1.732280 0.006099 4 6 0 0.072868 -0.951865 -0.011297 5 1 0 -0.391670 -1.893355 -0.306545 6 6 0 -0.793379 0.210193 0.014284 7 1 0 -1.831546 0.036603 -0.273039 8 6 0 -0.357479 1.478702 0.195240 9 1 0 0.538882 1.836154 0.669034 10 1 0 -1.038973 2.309603 0.025914 11 6 0 1.115259 1.563655 -1.469132 12 1 0 1.611134 2.420324 -1.022432 13 1 0 0.185478 1.845622 -1.931246 14 6 0 1.784440 0.399026 -1.604081 15 1 0 1.384292 -0.428010 -2.174777 16 1 0 2.842106 0.307392 -1.384104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085988 0.000000 3 H 1.083513 1.814060 0.000000 4 C 1.355805 2.146742 2.134108 0.000000 5 H 2.126570 3.095399 2.475864 1.090583 0.000000 6 C 2.464603 2.786345 3.451063 1.449627 2.165459 7 H 3.399518 3.851205 4.282978 2.161567 2.408133 8 C 2.945548 2.774785 4.023179 2.476996 3.409358 9 H 2.893583 2.333506 3.935001 2.907416 3.965718 10 H 4.021240 3.832021 5.092661 3.445976 4.265488 11 C 2.942299 2.819313 3.732333 3.088641 3.946310 12 H 3.501782 3.034363 4.301472 3.841915 4.809526 13 H 3.639735 3.670734 4.479409 3.394822 4.117366 14 C 2.200000 2.350271 2.685252 2.700249 3.416733 15 H 2.370163 2.940001 2.629199 2.583583 2.965058 16 H 2.405830 2.317349 2.589603 3.337515 4.057305 6 7 8 9 10 6 C 0.000000 7 H 1.091091 0.000000 8 C 1.353465 2.114665 0.000000 9 H 2.201674 3.121669 1.075043 0.000000 10 H 2.113758 2.425711 1.087889 1.768441 0.000000 11 C 2.770430 3.527916 2.224030 2.231192 2.726228 12 H 3.426535 4.253912 2.498963 2.086153 2.852080 13 H 2.723578 3.176568 2.225169 2.624203 2.354790 14 C 3.049577 3.870192 2.998512 2.963748 3.778737 15 H 3.153021 3.764849 3.505182 3.732080 4.267292 16 H 3.896369 4.811530 3.755482 3.443448 4.589094 11 12 13 14 15 11 C 0.000000 12 H 1.085962 0.000000 13 H 1.075894 1.785699 0.000000 14 C 1.349954 2.110449 2.180908 0.000000 15 H 2.130034 3.080968 2.581834 1.081574 0.000000 16 H 2.137155 2.471959 3.118204 1.084179 1.814167 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279574 1.479445 -0.547655 2 1 0 0.091984 1.047366 -1.472113 3 1 0 -0.105700 2.546038 -0.469259 4 6 0 -1.169810 0.842791 0.252569 5 1 0 -1.729364 1.398326 1.005995 6 6 0 -1.304959 -0.600086 0.288050 7 1 0 -1.949584 -0.998783 1.072893 8 6 0 -0.562498 -1.451108 -0.457859 9 1 0 -0.045981 -1.280433 -1.385112 10 1 0 -0.596730 -2.518078 -0.248320 11 6 0 1.457756 -0.779262 0.185182 12 1 0 1.917752 -1.243826 -0.681939 13 1 0 1.181590 -1.512361 0.922641 14 6 0 1.514466 0.561206 0.334532 15 1 0 1.204950 1.048646 1.249084 16 1 0 2.098797 1.195192 -0.322783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2253917 3.8274515 2.3679832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3602569912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996038 -0.011696 -0.000943 -0.088155 Ang= -10.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111584463384 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0053 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 -0.007126969 -0.009765172 0.020699549 2 1 0.000324766 0.000116328 -0.002251836 3 1 0.000024535 0.001279968 -0.000760937 4 6 -0.002354105 0.003801224 0.003490510 5 1 -0.000356075 0.000349688 -0.001240029 6 6 0.005725497 -0.003580198 0.002989285 7 1 -0.000393807 -0.000820633 -0.000478564 8 6 -0.018678552 0.000868065 0.013907658 9 1 0.003261308 -0.006762902 0.004305078 10 1 -0.000489741 0.000062233 0.000677977 11 6 0.019343129 0.009383948 -0.013756161 12 1 0.000176460 0.001247238 0.000152128 13 1 -0.000963023 -0.005120414 -0.005866830 14 6 0.002431305 0.009532257 -0.021241302 15 1 0.000608654 -0.000197124 -0.003181778 16 1 -0.001533383 -0.000394507 0.002555252 ------------------------------------------------------------------- Cartesian Forces: Max 0.021241302 RMS 0.007320662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024923910 RMS 0.005872883 Search for a local minimum. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.91D-03 DEPred=-6.79D-03 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.4000D+00 1.0445D+00 Trust test= 5.75D-01 RLast= 3.48D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.01475 0.01772 0.02129 0.02332 Eigenvalues --- 0.02391 0.02456 0.02831 0.03058 0.03328 Eigenvalues --- 0.04889 0.05960 0.07764 0.15646 0.15808 Eigenvalues --- 0.15898 0.15926 0.15933 0.15997 0.16000 Eigenvalues --- 0.16033 0.17366 0.20054 0.21188 0.27615 Eigenvalues --- 0.32408 0.34239 0.34300 0.35414 0.35766 Eigenvalues --- 0.35815 0.35834 0.35891 0.35943 0.36118 Eigenvalues --- 0.45648 0.53349 0.59208 0.64491 0.87419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.51175728D-03 EMin= 1.32520472D-02 Quartic linear search produced a step of -0.27401. Iteration 1 RMS(Cart)= 0.05924504 RMS(Int)= 0.00280111 Iteration 2 RMS(Cart)= 0.00530224 RMS(Int)= 0.00050725 Iteration 3 RMS(Cart)= 0.00002509 RMS(Int)= 0.00050690 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050690 Iteration 1 RMS(Cart)= 0.00033733 RMS(Int)= 0.00006306 Iteration 2 RMS(Cart)= 0.00004400 RMS(Int)= 0.00006654 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00006748 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00006761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05222 -0.00090 -0.00184 -0.00117 -0.00302 2.04920 R2 2.04754 -0.00090 -0.00180 0.00000 -0.00179 2.04575 R3 2.56210 -0.00285 -0.00459 0.01073 0.00617 2.56827 R4 4.15740 0.02148 0.00000 0.00000 0.00000 4.15740 R5 2.06090 0.00019 -0.00050 0.00107 0.00057 2.06148 R6 2.73940 -0.01014 -0.01838 0.01189 -0.00659 2.73281 R7 2.06186 0.00063 0.00036 0.00127 0.00163 2.06349 R8 2.55768 -0.00408 -0.00619 0.00788 0.00156 2.55924 R9 2.03154 0.00026 -0.00077 0.00056 0.00015 2.03169 R10 2.05581 0.00025 0.00058 -0.00143 -0.00085 2.05497 R11 4.20281 0.02492 0.00000 0.00000 0.00000 4.20281 R12 4.95902 0.00549 -0.05527 0.21406 0.15957 5.11860 R13 2.05217 0.00113 0.00267 -0.00162 0.00105 2.05322 R14 2.03315 -0.00068 -0.00267 0.00011 -0.00218 2.03097 R15 2.55104 0.00243 0.00333 0.00512 0.00854 2.55958 R16 2.04388 0.00160 0.00253 0.00242 0.00495 2.04883 R17 2.04880 -0.00094 0.00004 -0.00181 -0.00177 2.04703 A1 1.98051 -0.00060 -0.00203 -0.00221 -0.00437 1.97614 A2 2.14154 0.00074 0.00362 0.00872 0.01222 2.15375 A3 2.12340 0.00057 -0.00265 0.00184 -0.00093 2.12247 A4 2.10069 0.00425 0.00940 -0.00400 0.00541 2.10610 A5 2.14486 -0.00769 -0.01440 -0.00025 -0.01497 2.12989 A6 2.02893 0.00326 0.00342 0.00158 0.00502 2.03396 A7 2.02239 0.00375 0.00589 0.00894 0.01506 2.03745 A8 2.16665 -0.00884 -0.02121 -0.01524 -0.03678 2.12987 A9 2.08376 0.00515 0.01356 0.00786 0.02174 2.10549 A10 2.26411 -0.01094 -0.01294 -0.07916 -0.09281 2.17130 A11 2.08664 0.00459 0.00557 0.03276 0.03788 2.12453 A12 1.91448 0.00570 0.00515 0.03744 0.04200 1.95648 A13 0.99107 0.01005 0.01145 -0.04257 -0.02824 0.96284 A14 1.94394 0.00409 0.00708 0.02762 0.03455 1.97849 A15 2.08901 0.00413 0.00964 0.02528 0.03482 2.12383 A16 2.22881 -0.00838 -0.01607 -0.04737 -0.06342 2.16539 A17 0.99688 0.00020 -0.00215 -0.06073 -0.06072 0.93616 A18 2.12826 0.00004 0.00103 -0.00074 0.00035 2.12861 A19 2.13675 -0.00023 -0.00256 0.00115 -0.00136 2.13539 A20 1.98597 0.00018 -0.00109 0.00151 0.00048 1.98645 D1 -2.83959 -0.00238 0.00362 -0.03425 -0.03067 -2.87025 D2 0.44868 -0.00121 0.01478 -0.01198 0.00281 0.45150 D3 -0.00884 0.00040 -0.00094 -0.00114 -0.00209 -0.01094 D4 -3.00376 0.00157 0.01021 0.02113 0.03139 -2.97237 D5 2.99205 -0.00017 0.00163 -0.02237 -0.02110 2.97094 D6 0.00633 -0.00117 0.01147 -0.03491 -0.02352 -0.01719 D7 -0.00847 0.00082 0.01163 -0.00051 0.01095 0.00249 D8 -2.99418 -0.00017 0.02146 -0.01305 0.00853 -2.98565 D9 -0.41486 0.00016 -0.00948 -0.01653 -0.02629 -0.44115 D10 2.95164 0.00322 0.00195 0.03277 0.03443 2.98607 D11 2.88775 -0.00070 0.00173 -0.02947 -0.02797 2.85978 D12 -0.02894 0.00237 0.01316 0.01983 0.03275 0.00381 D13 1.85045 0.00633 0.00630 0.00865 0.01413 1.86459 D14 -1.49867 0.00362 -0.00387 -0.03564 -0.03997 -1.53864 D15 -2.41537 -0.00433 -0.04452 -0.12234 -0.16678 -2.58214 D16 -1.22056 0.00425 0.00421 -0.02301 -0.01903 -1.23960 D17 2.14556 0.00426 -0.00082 -0.05655 -0.05765 2.08791 D18 -2.97635 0.00256 0.01180 0.02439 0.03608 -2.94028 D19 -0.12154 0.00254 0.00094 0.03300 0.03382 -0.08772 D20 -0.07574 0.00237 0.01656 0.05960 0.07629 0.00055 D21 2.77907 0.00235 0.00571 0.06821 0.07403 2.85311 Item Value Threshold Converged? Maximum Force 0.010869 0.000450 NO RMS Force 0.003871 0.000300 NO Maximum Displacement 0.248195 0.001800 NO RMS Displacement 0.062238 0.001200 NO Predicted change in Energy=-2.595169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401118 -0.836337 0.159278 2 1 0 1.879729 -0.006134 0.666819 3 1 0 2.061760 -1.679735 0.003793 4 6 0 0.054216 -0.951180 0.018771 5 1 0 -0.396367 -1.902794 -0.266605 6 6 0 -0.818290 0.202099 0.020467 7 1 0 -1.859311 0.030957 -0.261223 8 6 0 -0.344953 1.460690 0.181730 9 1 0 0.571695 1.704815 0.687747 10 1 0 -0.979374 2.332627 0.041146 11 6 0 1.123411 1.576867 -1.484619 12 1 0 1.576465 2.430958 -0.988846 13 1 0 0.207818 1.816151 -1.994036 14 6 0 1.781791 0.400894 -1.619583 15 1 0 1.417382 -0.390006 -2.265463 16 1 0 2.813713 0.276046 -1.314687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084392 0.000000 3 H 1.082563 1.809331 0.000000 4 C 1.359072 2.155360 2.135708 0.000000 5 H 2.132993 3.106318 2.482995 1.090887 0.000000 6 C 2.454259 2.782164 3.440387 1.446141 2.165872 7 H 3.399914 3.852668 4.286198 2.169003 2.424793 8 C 2.885412 2.708522 3.960580 2.450104 3.393622 9 H 2.724826 2.153773 3.760753 2.787404 3.855227 10 H 3.965228 3.746430 5.034773 3.442702 4.286420 11 C 2.933099 2.776075 3.701530 3.129597 3.987646 12 H 3.467587 2.961860 4.256600 3.843357 4.816129 13 H 3.618898 3.632652 4.432792 3.425362 4.144829 14 C 2.200000 2.324414 2.653818 2.738033 3.447013 15 H 2.465531 2.993226 2.688522 2.718615 3.094131 16 H 2.324950 2.208692 2.475662 3.301366 4.018760 6 7 8 9 10 6 C 0.000000 7 H 1.091954 0.000000 8 C 1.354291 2.129231 0.000000 9 H 2.153015 3.100344 1.075125 0.000000 10 H 2.136709 2.482620 1.087441 1.793894 0.000000 11 C 2.815221 3.575355 2.224029 2.244980 2.705704 12 H 3.423649 4.253704 2.450207 2.085141 2.757329 13 H 2.777820 3.234592 2.272854 2.708646 2.412082 14 C 3.080536 3.903795 2.981767 2.913471 3.756813 15 H 3.251814 3.864053 3.538313 3.718187 4.298560 16 H 3.870342 4.796562 3.690503 3.328328 4.522755 11 12 13 14 15 11 C 0.000000 12 H 1.086518 0.000000 13 H 1.074743 1.805987 0.000000 14 C 1.354471 2.135685 2.149548 0.000000 15 H 2.136522 3.100468 2.530583 1.084195 0.000000 16 H 2.139657 2.506113 3.102277 1.083241 1.815858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321822 1.440323 -0.547041 2 1 0 0.087192 1.007564 -1.453315 3 1 0 -0.153745 2.506961 -0.469731 4 6 0 -1.219979 0.801289 0.247958 5 1 0 -1.790911 1.351943 0.996858 6 6 0 -1.307868 -0.641223 0.300466 7 1 0 -1.939715 -1.066754 1.082806 8 6 0 -0.513481 -1.437218 -0.454151 9 1 0 -0.063114 -1.139840 -1.384005 10 1 0 -0.481377 -2.514606 -0.310168 11 6 0 1.502786 -0.739974 0.174200 12 1 0 1.911579 -1.206740 -0.717730 13 1 0 1.270468 -1.441934 0.954170 14 6 0 1.509387 0.604239 0.340450 15 1 0 1.275675 1.065826 1.293232 16 1 0 1.989815 1.272964 -0.363403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3194298 3.7469465 2.3710684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4145713829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.001555 -0.001833 -0.015100 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.109003866609 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0052 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 -0.009031210 -0.012329097 0.016916557 2 1 -0.000604898 -0.000012588 -0.000007619 3 1 -0.000200387 0.000037764 0.000306862 4 6 0.002106102 0.003045567 -0.000579121 5 1 0.000145330 0.000367190 -0.000013290 6 6 0.002191769 -0.001872107 0.000538175 7 1 0.001000865 -0.000263949 -0.000386503 8 6 -0.018805033 0.000234985 0.017555581 9 1 0.003782743 -0.000780954 0.003150639 10 1 0.000797500 -0.002032839 -0.000369931 11 6 0.016094794 0.000633599 -0.012468380 12 1 0.000314466 -0.000980667 -0.001672660 13 1 -0.001685063 -0.000655587 -0.005118532 14 6 0.004025855 0.013942403 -0.018488074 15 1 -0.000313630 0.000167601 0.001113863 16 1 0.000180799 0.000498679 -0.000477567 ------------------------------------------------------------------- Cartesian Forces: Max 0.018805033 RMS 0.006828878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021834068 RMS 0.004319999 Search for a local minimum. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -2.58D-03 DEPred=-2.60D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 2.4000D+00 9.7119D-01 Trust test= 9.94D-01 RLast= 3.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01048 0.01373 0.01749 0.02147 0.02307 Eigenvalues --- 0.02344 0.02466 0.03002 0.03041 0.03323 Eigenvalues --- 0.05268 0.05757 0.07768 0.15613 0.15667 Eigenvalues --- 0.15876 0.15892 0.15945 0.15992 0.16005 Eigenvalues --- 0.16023 0.17441 0.20719 0.22320 0.27664 Eigenvalues --- 0.33847 0.34251 0.34609 0.35436 0.35767 Eigenvalues --- 0.35809 0.35889 0.35918 0.36035 0.36319 Eigenvalues --- 0.46194 0.52951 0.59455 0.70254 0.87144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28245568D-03 EMin= 1.04815485D-02 Quartic linear search produced a step of 0.04508. Iteration 1 RMS(Cart)= 0.04738844 RMS(Int)= 0.00444868 Iteration 2 RMS(Cart)= 0.00875584 RMS(Int)= 0.00031620 Iteration 3 RMS(Cart)= 0.00004725 RMS(Int)= 0.00031528 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00031528 Iteration 1 RMS(Cart)= 0.00019404 RMS(Int)= 0.00003503 Iteration 2 RMS(Cart)= 0.00002394 RMS(Int)= 0.00003688 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00003735 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00003741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04920 -0.00028 -0.00014 -0.00049 -0.00062 2.04858 R2 2.04575 -0.00020 -0.00008 -0.00067 -0.00075 2.04500 R3 2.56827 -0.00605 0.00028 -0.00535 -0.00504 2.56324 R4 4.15740 0.02183 0.00000 0.00000 0.00000 4.15740 R5 2.06148 -0.00038 0.00003 -0.00100 -0.00097 2.06051 R6 2.73281 -0.00500 -0.00030 -0.01103 -0.01144 2.72137 R7 2.06349 -0.00081 0.00007 -0.00213 -0.00206 2.06143 R8 2.55924 -0.00084 0.00007 0.00185 0.00178 2.56102 R9 2.03169 0.00382 0.00001 0.00885 0.00904 2.04073 R10 2.05497 -0.00205 -0.00004 -0.00686 -0.00690 2.04807 R11 4.20281 0.02030 0.00000 0.00000 0.00000 4.20281 R12 5.11860 0.00402 0.00719 0.22558 0.23306 5.35166 R13 2.05322 -0.00140 0.00005 -0.00531 -0.00526 2.04796 R14 2.03097 0.00287 -0.00010 0.00530 0.00542 2.03639 R15 2.55958 -0.00195 0.00038 -0.00102 -0.00053 2.55905 R16 2.04883 -0.00068 0.00022 -0.00113 -0.00091 2.04792 R17 2.04703 -0.00002 -0.00008 -0.00089 -0.00097 2.04606 A1 1.97614 0.00039 -0.00020 0.00330 0.00309 1.97923 A2 2.15375 -0.00072 0.00055 -0.00422 -0.00368 2.15007 A3 2.12247 0.00023 -0.00004 0.00188 0.00183 2.12430 A4 2.10610 0.00073 0.00024 0.00213 0.00246 2.10856 A5 2.12989 -0.00134 -0.00067 -0.00523 -0.00619 2.12371 A6 2.03396 0.00064 0.00023 0.00481 0.00515 2.03910 A7 2.03745 -0.00069 0.00068 -0.00056 0.00030 2.03774 A8 2.12987 0.00040 -0.00166 -0.00364 -0.00576 2.12411 A9 2.10549 0.00020 0.00098 0.00376 0.00499 2.11049 A10 2.17130 0.00260 -0.00418 -0.01176 -0.01614 2.15516 A11 2.12453 -0.00179 0.00171 0.00374 0.00556 2.13008 A12 1.95648 -0.00048 0.00189 0.01235 0.01417 1.97064 A13 0.96284 0.00302 -0.00127 -0.03943 -0.03910 0.92374 A14 1.97849 -0.00038 0.00156 0.00752 0.00868 1.98718 A15 2.12383 -0.00106 0.00157 0.00110 0.00235 2.12618 A16 2.16539 0.00116 -0.00286 -0.01616 -0.01919 2.14620 A17 0.93616 0.00456 -0.00274 -0.05363 -0.05568 0.88047 A18 2.12861 0.00016 0.00002 0.00017 0.00016 2.12877 A19 2.13539 -0.00041 -0.00006 -0.00169 -0.00177 2.13361 A20 1.98645 0.00029 0.00002 0.00478 0.00478 1.99123 D1 -2.87025 0.00017 -0.00138 -0.00521 -0.00668 -2.87693 D2 0.45150 -0.00003 0.00013 -0.01726 -0.01705 0.43445 D3 -0.01094 -0.00021 -0.00009 -0.00038 -0.00055 -0.01149 D4 -2.97237 -0.00041 0.00141 -0.01242 -0.01092 -2.98330 D5 2.97094 0.00004 -0.00095 -0.00166 -0.00293 2.96801 D6 -0.01719 0.00066 -0.00106 0.00121 0.00002 -0.01717 D7 0.00249 -0.00018 0.00049 -0.01303 -0.01271 -0.01022 D8 -2.98565 0.00045 0.00038 -0.01016 -0.00976 -2.99541 D9 -0.44115 0.00041 -0.00119 0.00906 0.00745 -0.43370 D10 2.98607 -0.00097 0.00155 -0.01255 -0.01144 2.97463 D11 2.85978 0.00113 -0.00126 0.01245 0.01098 2.87075 D12 0.00381 -0.00024 0.00148 -0.00916 -0.00791 -0.00410 D13 1.86459 -0.00127 0.00064 -0.05115 -0.05133 1.81326 D14 -1.53864 -0.00026 -0.00180 -0.03216 -0.03469 -1.57333 D15 -2.58214 -0.00447 -0.00752 -0.08666 -0.09366 -2.67580 D16 -1.23960 -0.00185 -0.00086 -0.03747 -0.03856 -1.27816 D17 2.08791 -0.00004 -0.00260 0.00695 0.00395 2.09186 D18 -2.94028 0.00014 0.00163 0.02003 0.02151 -2.91877 D19 -0.08772 0.00035 0.00152 0.03490 0.03628 -0.05144 D20 0.00055 -0.00172 0.00344 -0.02752 -0.02394 -0.02339 D21 2.85311 -0.00150 0.00334 -0.01265 -0.00916 2.84394 Item Value Threshold Converged? Maximum Force 0.006035 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.128951 0.001800 NO RMS Displacement 0.050156 0.001200 NO Predicted change in Energy=-7.233566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393373 -0.834346 0.163294 2 1 0 1.863391 -0.009436 0.686552 3 1 0 2.054361 -1.676876 0.007348 4 6 0 0.051218 -0.941020 -0.001265 5 1 0 -0.400584 -1.884723 -0.308204 6 6 0 -0.807206 0.215108 0.016858 7 1 0 -1.843514 0.062098 -0.287504 8 6 0 -0.317599 1.462584 0.218698 9 1 0 0.604618 1.662903 0.743668 10 1 0 -0.927314 2.348406 0.083900 11 6 0 1.085546 1.559135 -1.504139 12 1 0 1.508227 2.439941 -1.035093 13 1 0 0.179345 1.750990 -2.054811 14 6 0 1.783370 0.403700 -1.612979 15 1 0 1.453463 -0.407967 -2.250785 16 1 0 2.810110 0.315424 -1.280850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084062 0.000000 3 H 1.082165 1.810564 0.000000 4 C 1.356406 2.150560 2.134043 0.000000 5 H 2.131639 3.103518 2.483854 1.090373 0.000000 6 C 2.442406 2.762427 3.430490 1.440087 2.163399 7 H 3.388845 3.833412 4.278364 2.162912 2.423342 8 C 2.864678 2.672536 3.940441 2.441663 3.389539 9 H 2.682390 2.093917 3.714572 2.764342 3.834386 10 H 3.939771 3.702789 5.009904 3.432943 4.283757 11 C 2.933230 2.804387 3.700671 3.095035 3.936878 12 H 3.488592 3.014905 4.281720 3.823947 4.782745 13 H 3.616326 3.667449 4.417969 3.388271 4.074968 14 C 2.200000 2.337718 2.650979 2.721441 3.421838 15 H 2.452180 2.992460 2.659018 2.703845 3.064625 16 H 2.326943 2.207369 2.489954 3.290512 4.011888 6 7 8 9 10 6 C 0.000000 7 H 1.090863 0.000000 8 C 1.355231 2.132139 0.000000 9 H 2.148863 3.101491 1.079910 0.000000 10 H 2.137728 2.490897 1.083791 1.803337 0.000000 11 C 2.775311 3.507238 2.224030 2.301021 2.682615 12 H 3.379010 4.176984 2.420921 2.141095 2.681862 13 H 2.761164 3.172962 2.344989 2.831979 2.481065 14 C 3.066435 3.876579 2.981669 2.920417 3.742872 15 H 3.262062 3.865940 3.568469 3.738421 4.326251 16 H 3.844357 4.765199 3.653379 3.283072 4.468097 11 12 13 14 15 11 C 0.000000 12 H 1.083735 0.000000 13 H 1.077613 1.811189 0.000000 14 C 1.354192 2.134464 2.140865 0.000000 15 H 2.135962 3.097012 2.514533 1.083715 0.000000 16 H 2.137942 2.503771 3.095285 1.082726 1.817845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320326 1.437041 -0.548995 2 1 0 0.054583 0.995940 -1.465545 3 1 0 -0.139093 2.501614 -0.478844 4 6 0 -1.193659 0.806586 0.275416 5 1 0 -1.733530 1.359097 1.044951 6 6 0 -1.294731 -0.629418 0.314500 7 1 0 -1.896225 -1.057690 1.117477 8 6 0 -0.536225 -1.418759 -0.484412 9 1 0 -0.121369 -1.090192 -1.425764 10 1 0 -0.493958 -2.494225 -0.357169 11 6 0 1.475102 -0.758963 0.197894 12 1 0 1.873230 -1.272967 -0.669157 13 1 0 1.255829 -1.410164 1.028018 14 6 0 1.518901 0.589795 0.310897 15 1 0 1.312874 1.094102 1.247734 16 1 0 1.993289 1.216796 -0.433498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3211990 3.7766776 2.4042011 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6369638243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000470 -0.004983 0.005436 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.108171725901 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0051 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 -0.005058191 -0.012772382 0.016042204 2 1 0.000083874 0.000158210 0.000077229 3 1 0.000122920 -0.000055635 0.000333919 4 6 0.000549862 -0.001169091 0.000731238 5 1 -0.000011174 -0.000000310 -0.000219624 6 6 -0.001145752 0.001055498 0.000823425 7 1 0.000242515 0.000174945 -0.000321635 8 6 -0.014964822 -0.000435565 0.015339170 9 1 0.001944005 -0.000123909 0.001259702 10 1 0.000068643 -0.000907587 0.000258469 11 6 0.014272742 0.001889492 -0.014685057 12 1 0.000199953 -0.000072202 -0.000774717 13 1 -0.001591063 -0.000455335 -0.002117119 14 6 0.004770700 0.012251653 -0.016627818 15 1 -0.000012547 0.000160929 0.000613689 16 1 0.000528335 0.000301290 -0.000733077 ------------------------------------------------------------------- Cartesian Forces: Max 0.016627818 RMS 0.006121933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022020952 RMS 0.004239815 Search for a local minimum. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -8.32D-04 DEPred=-7.23D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 2.4000D+00 8.3820D-01 Trust test= 1.15D+00 RLast= 2.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00829 0.01366 0.01702 0.02115 0.02265 Eigenvalues --- 0.02364 0.02468 0.03032 0.03153 0.03369 Eigenvalues --- 0.05237 0.05606 0.07693 0.15632 0.15721 Eigenvalues --- 0.15864 0.15895 0.15965 0.15982 0.16018 Eigenvalues --- 0.16080 0.17518 0.20942 0.22852 0.27749 Eigenvalues --- 0.33628 0.34251 0.34455 0.35515 0.35793 Eigenvalues --- 0.35802 0.35892 0.35924 0.35989 0.36737 Eigenvalues --- 0.45734 0.55282 0.59655 0.66335 0.97620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.76982304D-04 EMin= 8.29193031D-03 Quartic linear search produced a step of 0.28954. Iteration 1 RMS(Cart)= 0.03930918 RMS(Int)= 0.00069842 Iteration 2 RMS(Cart)= 0.00135284 RMS(Int)= 0.00023915 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00023915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023915 Iteration 1 RMS(Cart)= 0.00014717 RMS(Int)= 0.00002607 Iteration 2 RMS(Cart)= 0.00001759 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00002774 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04858 0.00019 -0.00018 0.00004 -0.00014 2.04844 R2 2.04500 0.00007 -0.00022 0.00055 0.00033 2.04533 R3 2.56324 -0.00112 -0.00146 0.00255 0.00112 2.56436 R4 4.15740 0.02202 0.00000 0.00000 0.00000 4.15740 R5 2.06051 0.00007 -0.00028 0.00048 0.00020 2.06071 R6 2.72137 0.00093 -0.00331 0.00549 0.00210 2.72347 R7 2.06143 -0.00017 -0.00060 0.00002 -0.00058 2.06086 R8 2.56102 0.00072 0.00051 -0.00060 -0.00019 2.56082 R9 2.04073 0.00334 0.00262 0.00443 0.00717 2.04791 R10 2.04807 -0.00081 -0.00200 -0.00164 -0.00364 2.04443 R11 4.20281 0.01972 0.00000 0.00000 0.00000 4.20281 R12 5.35166 0.00101 0.06748 0.05311 0.12083 5.47249 R13 2.04796 -0.00032 -0.00152 -0.00003 -0.00155 2.04641 R14 2.03639 0.00308 0.00157 0.00720 0.00891 2.04530 R15 2.55905 0.00036 -0.00015 0.00402 0.00394 2.56300 R16 2.04792 -0.00048 -0.00026 -0.00057 -0.00083 2.04709 R17 2.04606 0.00025 -0.00028 0.00049 0.00020 2.04626 A1 1.97923 -0.00011 0.00089 -0.00437 -0.00352 1.97571 A2 2.15007 -0.00011 -0.00106 0.00148 0.00037 2.15044 A3 2.12430 0.00018 0.00053 -0.00130 -0.00081 2.12349 A4 2.10856 -0.00027 0.00071 -0.00146 -0.00070 2.10786 A5 2.12371 0.00037 -0.00179 -0.00224 -0.00426 2.11945 A6 2.03910 -0.00018 0.00149 0.00123 0.00279 2.04189 A7 2.03774 -0.00145 0.00009 0.00129 0.00147 2.03922 A8 2.12411 0.00286 -0.00167 -0.00329 -0.00534 2.11877 A9 2.11049 -0.00145 0.00145 0.00021 0.00181 2.11230 A10 2.15516 0.00428 -0.00467 -0.01141 -0.01622 2.13893 A11 2.13008 -0.00254 0.00161 0.00233 0.00404 2.13412 A12 1.97064 -0.00190 0.00410 0.00555 0.00961 1.98025 A13 0.92374 0.00618 -0.01132 -0.01037 -0.02044 0.90329 A14 1.98718 -0.00166 0.00251 -0.00208 0.00015 1.98732 A15 2.12618 -0.00143 0.00068 -0.00116 -0.00071 2.12547 A16 2.14620 0.00297 -0.00556 -0.00038 -0.00608 2.14012 A17 0.88047 0.00211 -0.01612 -0.01582 -0.03136 0.84911 A18 2.12877 0.00011 0.00005 -0.00105 -0.00104 2.12773 A19 2.13361 -0.00018 -0.00051 -0.00251 -0.00306 2.13055 A20 1.99123 -0.00003 0.00138 -0.00050 0.00084 1.99207 D1 -2.87693 -0.00031 -0.00193 0.00571 0.00372 -2.87321 D2 0.43445 0.00025 -0.00494 0.02316 0.01827 0.45272 D3 -0.01149 -0.00055 -0.00016 -0.01416 -0.01437 -0.02586 D4 -2.98330 0.00001 -0.00316 0.00329 0.00018 -2.98311 D5 2.96801 -0.00103 -0.00085 -0.01807 -0.01915 2.94886 D6 -0.01717 -0.00061 0.00000 -0.00524 -0.00534 -0.02252 D7 -0.01022 -0.00048 -0.00368 -0.00104 -0.00483 -0.01506 D8 -2.99541 -0.00006 -0.00283 0.01178 0.00897 -2.98643 D9 -0.43370 -0.00141 0.00216 -0.01738 -0.01552 -0.44922 D10 2.97463 -0.00039 -0.00331 -0.00131 -0.00495 2.96969 D11 2.87075 -0.00099 0.00318 -0.00410 -0.00107 2.86968 D12 -0.00410 0.00003 -0.00229 0.01197 0.00951 0.00540 D13 1.81326 0.00064 -0.01486 0.00199 -0.01343 1.79983 D14 -1.57333 -0.00049 -0.01005 -0.01293 -0.02351 -1.59685 D15 -2.67580 -0.00597 -0.02712 -0.05362 -0.08033 -2.75613 D16 -1.27816 -0.00139 -0.01117 -0.03197 -0.04329 -1.32145 D17 2.09186 -0.00056 0.00114 -0.01458 -0.01374 2.07812 D18 -2.91877 0.00007 0.00623 0.02278 0.02890 -2.88987 D19 -0.05144 -0.00036 0.01051 0.00422 0.01463 -0.03680 D20 -0.02339 -0.00079 -0.00693 0.00393 -0.00291 -0.02630 D21 2.84394 -0.00122 -0.00265 -0.01463 -0.01718 2.82676 Item Value Threshold Converged? Maximum Force 0.004962 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.111006 0.001800 NO RMS Displacement 0.038617 0.001200 NO Predicted change in Energy=-2.553035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380183 -0.843532 0.152454 2 1 0 1.859541 -0.028951 0.683207 3 1 0 2.034534 -1.690269 -0.009799 4 6 0 0.035176 -0.943646 0.002855 5 1 0 -0.422972 -1.882241 -0.310656 6 6 0 -0.812836 0.221353 0.029463 7 1 0 -1.849338 0.083037 -0.280133 8 6 0 -0.303466 1.460870 0.230743 9 1 0 0.623739 1.630497 0.765473 10 1 0 -0.895390 2.356954 0.099990 11 6 0 1.067697 1.554205 -1.517830 12 1 0 1.464428 2.461196 -1.078884 13 1 0 0.163119 1.705215 -2.092602 14 6 0 1.804443 0.418374 -1.599001 15 1 0 1.509908 -0.411310 -2.230155 16 1 0 2.832037 0.374166 -1.260437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083986 0.000000 3 H 1.082342 1.808552 0.000000 4 C 1.357000 2.151245 2.134254 0.000000 5 H 2.131843 3.103597 2.483285 1.090481 0.000000 6 C 2.440992 2.762541 3.429775 1.441198 2.166283 7 H 3.387546 3.833582 4.278102 2.164614 2.428533 8 C 2.855008 2.665124 3.931130 2.438915 3.388773 9 H 2.658725 2.070686 3.690376 2.748491 3.820076 10 H 3.927353 3.690844 4.997652 3.430649 4.285159 11 C 2.938816 2.824529 3.706149 3.101265 3.935546 12 H 3.527679 3.076022 4.324653 3.847840 4.797697 13 H 3.607996 3.686502 4.401088 3.379908 4.048293 14 C 2.200000 2.326287 2.650450 2.747972 3.451672 15 H 2.424968 2.959074 2.615521 2.728471 3.095826 16 H 2.363669 2.210431 2.542046 3.339906 4.072903 6 7 8 9 10 6 C 0.000000 7 H 1.090558 0.000000 8 C 1.355129 2.132871 0.000000 9 H 2.142696 3.099037 1.083705 0.000000 10 H 2.138360 2.495037 1.081867 1.810624 0.000000 11 C 2.776152 3.493612 2.224030 2.327314 2.667482 12 H 3.381015 4.156283 2.416862 2.190542 2.639953 13 H 2.767218 3.156975 2.382297 2.895919 2.520449 14 C 3.088828 3.898972 2.979604 2.907583 3.732795 15 H 3.301708 3.915546 3.584606 3.732031 4.344919 16 H 3.869405 4.791766 3.638121 3.249501 4.435755 11 12 13 14 15 11 C 0.000000 12 H 1.082913 0.000000 13 H 1.082326 1.814535 0.000000 14 C 1.356279 2.135240 2.143256 0.000000 15 H 2.136868 3.094961 2.512458 1.083274 0.000000 16 H 2.138139 2.501801 3.096339 1.082834 1.818063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334996 1.435889 -0.531793 2 1 0 0.039774 1.009867 -1.455416 3 1 0 -0.163754 2.501729 -0.453526 4 6 0 -1.211177 0.793519 0.281296 5 1 0 -1.752555 1.335619 1.057302 6 6 0 -1.296267 -0.644925 0.307618 7 1 0 -1.884858 -1.088705 1.111319 8 6 0 -0.522558 -1.412745 -0.497492 9 1 0 -0.126384 -1.054086 -1.440268 10 1 0 -0.458488 -2.486741 -0.384065 11 6 0 1.476407 -0.752762 0.220050 12 1 0 1.888739 -1.301289 -0.617686 13 1 0 1.259512 -1.369094 1.082906 14 6 0 1.530040 0.600975 0.283412 15 1 0 1.333626 1.139414 1.202644 16 1 0 2.015689 1.193589 -0.481757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3376891 3.7488885 2.3943658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5321351406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000578 -0.000316 -0.003645 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107916632513 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0051 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 -0.004650659 -0.013259272 0.016498122 2 1 -0.000020493 0.000460051 -0.000044683 3 1 0.000103672 0.000066154 -0.000043046 4 6 0.000464675 0.000255827 -0.000630367 5 1 -0.000170961 0.000212473 0.000172857 6 6 -0.000467414 -0.000690303 -0.000698634 7 1 0.000132840 0.000018845 0.000022256 8 6 -0.012189449 -0.000292644 0.015934726 9 1 0.000840735 0.000706803 -0.000246541 10 1 -0.000111143 -0.000325997 0.000323610 11 6 0.013333041 0.000875017 -0.016034531 12 1 -0.000213176 -0.000028675 -0.000001993 13 1 -0.000211444 -0.001066270 0.000357164 14 6 0.003334137 0.013261059 -0.016263401 15 1 -0.000091621 -0.000016928 0.000516346 16 1 -0.000082740 -0.000176140 0.000138116 ------------------------------------------------------------------- Cartesian Forces: Max 0.016498122 RMS 0.006063406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020524212 RMS 0.003704676 Search for a local minimum. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -2.55D-04 DEPred=-2.55D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.4000D+00 5.0802D-01 Trust test= 9.99D-01 RLast= 1.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.01428 0.01723 0.02152 0.02261 Eigenvalues --- 0.02474 0.02529 0.03055 0.03186 0.03498 Eigenvalues --- 0.05332 0.05674 0.07658 0.15593 0.15694 Eigenvalues --- 0.15865 0.15895 0.15967 0.16007 0.16045 Eigenvalues --- 0.16103 0.17778 0.20949 0.22442 0.28354 Eigenvalues --- 0.33114 0.34250 0.34344 0.35522 0.35791 Eigenvalues --- 0.35830 0.35877 0.35931 0.35946 0.36792 Eigenvalues --- 0.45467 0.54575 0.59906 0.63199 0.93508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59209569D-04 EMin= 7.24322523D-03 Quartic linear search produced a step of 0.07936. Iteration 1 RMS(Cart)= 0.02916435 RMS(Int)= 0.00035498 Iteration 2 RMS(Cart)= 0.00055773 RMS(Int)= 0.00006768 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006768 Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 0.00031 -0.00001 0.00087 0.00086 2.04929 R2 2.04533 0.00002 0.00003 0.00011 0.00014 2.04547 R3 2.56436 -0.00067 0.00009 -0.00167 -0.00157 2.56278 R4 4.15740 0.02052 0.00000 0.00000 0.00000 4.15740 R5 2.06071 -0.00016 0.00002 -0.00037 -0.00035 2.06036 R6 2.72347 0.00022 0.00017 -0.00311 -0.00297 2.72050 R7 2.06086 -0.00013 -0.00005 -0.00051 -0.00055 2.06030 R8 2.56082 0.00147 -0.00002 0.00044 0.00039 2.56121 R9 2.04791 0.00134 0.00057 0.00257 0.00317 2.05107 R10 2.04443 -0.00025 -0.00029 -0.00167 -0.00196 2.04248 R11 4.20281 0.01729 0.00000 0.00000 0.00000 4.20281 R12 5.47249 0.00112 0.00959 0.03707 0.04671 5.51921 R13 2.04641 -0.00010 -0.00012 -0.00072 -0.00085 2.04556 R14 2.04530 0.00028 0.00071 0.00131 0.00205 2.04735 R15 2.56300 -0.00156 0.00031 -0.00129 -0.00095 2.56205 R16 2.04709 -0.00026 -0.00007 -0.00076 -0.00083 2.04626 R17 2.04626 -0.00003 0.00002 -0.00014 -0.00012 2.04614 A1 1.97571 0.00008 -0.00028 0.00059 0.00030 1.97600 A2 2.15044 -0.00032 0.00003 -0.00124 -0.00122 2.14922 A3 2.12349 0.00030 -0.00006 0.00295 0.00288 2.12637 A4 2.10786 -0.00035 -0.00006 0.00238 0.00233 2.11019 A5 2.11945 0.00122 -0.00034 -0.00035 -0.00077 2.11868 A6 2.04189 -0.00082 0.00022 -0.00056 -0.00031 2.04158 A7 2.03922 -0.00123 0.00012 -0.00117 -0.00102 2.03820 A8 2.11877 0.00247 -0.00042 0.00261 0.00207 2.12084 A9 2.11230 -0.00121 0.00014 -0.00046 -0.00026 2.11204 A10 2.13893 0.00314 -0.00129 0.00617 0.00484 2.14377 A11 2.13412 -0.00165 0.00032 -0.00445 -0.00410 2.13003 A12 1.98025 -0.00144 0.00076 -0.00074 0.00002 1.98027 A13 0.90329 0.00470 -0.00162 -0.00437 -0.00567 0.89762 A14 1.98732 -0.00065 0.00001 -0.00035 -0.00038 1.98695 A15 2.12547 -0.00013 -0.00006 0.00212 0.00205 2.12751 A16 2.14012 0.00092 -0.00048 0.00071 0.00023 2.14035 A17 0.84911 0.00317 -0.00249 -0.01259 -0.01497 0.83414 A18 2.12773 0.00008 -0.00008 0.00005 -0.00005 2.12769 A19 2.13055 0.00017 -0.00024 0.00109 0.00083 2.13138 A20 1.99207 -0.00010 0.00007 0.00092 0.00097 1.99304 D1 -2.87321 -0.00012 0.00030 -0.00160 -0.00132 -2.87453 D2 0.45272 -0.00034 0.00145 -0.01111 -0.00965 0.44307 D3 -0.02586 0.00016 -0.00114 0.00839 0.00724 -0.01862 D4 -2.98311 -0.00006 0.00001 -0.00112 -0.00109 -2.98420 D5 2.94886 0.00013 -0.00152 0.01991 0.01831 2.96717 D6 -0.02252 0.00007 -0.00042 0.01356 0.01310 -0.00942 D7 -0.01506 -0.00013 -0.00038 0.01044 0.01002 -0.00504 D8 -2.98643 -0.00018 0.00071 0.00409 0.00481 -2.98162 D9 -0.44922 0.00002 -0.00123 0.01495 0.01362 -0.43560 D10 2.96969 -0.00002 -0.00039 0.01062 0.01013 2.97981 D11 2.86968 -0.00005 -0.00008 0.00839 0.00825 2.87794 D12 0.00540 -0.00010 0.00075 0.00405 0.00476 0.01016 D13 1.79983 -0.00042 -0.00107 -0.03466 -0.03592 1.76392 D14 -1.59685 -0.00048 -0.00187 -0.03134 -0.03338 -1.63022 D15 -2.75613 -0.00222 -0.00637 -0.03839 -0.04461 -2.80075 D16 -1.32145 -0.00053 -0.00344 0.00395 0.00046 -1.32099 D17 2.07812 -0.00109 -0.00109 -0.00671 -0.00789 2.07023 D18 -2.88987 -0.00067 0.00229 -0.00210 0.00016 -2.88970 D19 -0.03680 -0.00009 0.00116 0.00686 0.00799 -0.02881 D20 -0.02630 -0.00013 -0.00023 0.00900 0.00880 -0.01750 D21 2.82676 0.00045 -0.00136 0.01796 0.01663 2.84339 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.000842 0.000300 NO Maximum Displacement 0.085365 0.001800 NO RMS Displacement 0.029353 0.001200 NO Predicted change in Energy=-8.409206D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375619 -0.850443 0.150907 2 1 0 1.855400 -0.043845 0.694247 3 1 0 2.027872 -1.697282 -0.019534 4 6 0 0.032201 -0.937991 -0.012647 5 1 0 -0.432601 -1.868248 -0.340247 6 6 0 -0.805992 0.231746 0.028212 7 1 0 -1.844792 0.102608 -0.276576 8 6 0 -0.289419 1.466352 0.242296 9 1 0 0.646550 1.629710 0.767014 10 1 0 -0.881989 2.363260 0.129977 11 6 0 1.050641 1.541555 -1.531088 12 1 0 1.420761 2.464633 -1.103686 13 1 0 0.142315 1.660042 -2.109608 14 6 0 1.813698 0.422403 -1.589193 15 1 0 1.543550 -0.422918 -2.209665 16 1 0 2.836989 0.404337 -1.235721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084440 0.000000 3 H 1.082415 1.809168 0.000000 4 C 1.356167 2.150175 2.135246 0.000000 5 H 2.132328 3.103800 2.487170 1.090294 0.000000 6 C 2.438363 2.757274 3.428442 1.439626 2.164523 7 H 3.385572 3.828233 4.278224 2.162315 2.425409 8 C 2.854513 2.661805 3.930264 2.439120 3.388129 9 H 2.657496 2.065768 3.687219 2.752887 3.824435 10 H 3.927482 3.688611 4.997764 3.428461 4.281205 11 C 2.942172 2.848376 3.705381 3.080753 3.904468 12 H 3.544823 3.116719 4.343444 3.833578 4.774060 13 H 3.596318 3.701283 4.381251 3.340532 3.988734 14 C 2.200000 2.330928 2.646274 2.740421 3.442791 15 H 2.404845 2.945106 2.579776 2.715947 3.080402 16 H 2.373354 2.211145 2.559411 3.341346 4.081266 6 7 8 9 10 6 C 0.000000 7 H 1.090266 0.000000 8 C 1.355335 2.132654 0.000000 9 H 2.147093 3.102887 1.085382 0.000000 10 H 2.135294 2.490547 1.080832 1.811172 0.000000 11 C 2.755739 3.468127 2.224030 2.335023 2.677572 12 H 3.350433 4.114257 2.394357 2.189982 2.614356 13 H 2.740363 3.119969 2.399034 2.920639 2.561144 14 C 3.084659 3.899973 2.977799 2.893361 3.740214 15 H 3.310139 3.936226 3.597392 3.725387 4.372636 16 H 3.859873 4.788536 3.617573 3.210998 4.419650 11 12 13 14 15 11 C 0.000000 12 H 1.082466 0.000000 13 H 1.083411 1.814847 0.000000 14 C 1.355778 2.135607 2.143852 0.000000 15 H 2.136020 3.094546 2.512408 1.082835 0.000000 16 H 2.138117 2.503588 3.098667 1.082770 1.818213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306072 1.446529 -0.528979 2 1 0 0.044682 1.016138 -1.460507 3 1 0 -0.104072 2.506686 -0.445999 4 6 0 -1.181643 0.818596 0.294588 5 1 0 -1.699699 1.365386 1.082864 6 6 0 -1.303022 -0.615853 0.306655 7 1 0 -1.901141 -1.051520 1.107359 8 6 0 -0.556019 -1.396964 -0.511137 9 1 0 -0.144067 -1.040963 -1.450079 10 1 0 -0.530069 -2.472761 -0.410224 11 6 0 1.446549 -0.787866 0.240547 12 1 0 1.837272 -1.376463 -0.579588 13 1 0 1.202429 -1.370712 1.120591 14 6 0 1.546750 0.564007 0.263614 15 1 0 1.370988 1.135618 1.166333 16 1 0 2.044410 1.117888 -0.522479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3281380 3.7691942 2.4063992 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6194499286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000267 -0.001112 0.012385 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107835299505 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0051 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 -0.003736028 -0.013175267 0.016144212 2 1 0.000012298 0.000333909 -0.000172658 3 1 -0.000036686 0.000003608 0.000179056 4 6 0.000357524 -0.001079088 0.000221020 5 1 -0.000045272 0.000049348 0.000005981 6 6 -0.001295905 0.000320804 0.000140305 7 1 -0.000133178 0.000163601 -0.000073613 8 6 -0.011679847 -0.000916039 0.016130925 9 1 -0.000092574 0.000322089 -0.000576821 10 1 -0.000112582 0.000349638 0.000078007 11 6 0.012826552 0.001464962 -0.015983508 12 1 0.000156463 0.000289537 -0.000319825 13 1 0.000374120 -0.001084531 0.000576576 14 6 0.003422041 0.013054432 -0.016295727 15 1 0.000091257 -0.000018718 -0.000108315 16 1 -0.000108182 -0.000078285 0.000054385 ------------------------------------------------------------------- Cartesian Forces: Max 0.016295727 RMS 0.005988397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021099118 RMS 0.003832623 Search for a local minimum. Step number 13 out of a maximum of 68 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 10 11 12 13 DE= -8.13D-05 DEPred=-8.41D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 2.4000D+00 2.7774D-01 Trust test= 9.67D-01 RLast= 9.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 1 1 0 0 Eigenvalues --- 0.00733 0.01403 0.01764 0.02150 0.02231 Eigenvalues --- 0.02482 0.02602 0.03046 0.03266 0.03971 Eigenvalues --- 0.05343 0.05654 0.07850 0.15605 0.15665 Eigenvalues --- 0.15868 0.15912 0.15933 0.16010 0.16020 Eigenvalues --- 0.16100 0.17444 0.20950 0.22217 0.28621 Eigenvalues --- 0.33308 0.34233 0.34353 0.35611 0.35790 Eigenvalues --- 0.35828 0.35888 0.35934 0.36068 0.36845 Eigenvalues --- 0.45234 0.52551 0.58930 0.61232 0.87185 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.66474763D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99725 0.00275 Iteration 1 RMS(Cart)= 0.01237252 RMS(Int)= 0.00007367 Iteration 2 RMS(Cart)= 0.00009995 RMS(Int)= 0.00001211 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001211 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 0.00017 0.00000 0.00036 0.00035 2.04965 R2 2.04547 -0.00005 0.00000 -0.00005 -0.00005 2.04541 R3 2.56278 0.00033 0.00000 -0.00025 -0.00024 2.56254 R4 4.15740 0.02110 0.00000 0.00000 0.00000 4.15740 R5 2.06036 -0.00002 0.00000 -0.00021 -0.00021 2.06015 R6 2.72050 0.00180 0.00001 0.00187 0.00188 2.72238 R7 2.06030 0.00013 0.00000 0.00005 0.00006 2.06036 R8 2.56121 0.00137 0.00000 0.00068 0.00068 2.56189 R9 2.05107 0.00075 -0.00001 0.00101 0.00101 2.05208 R10 2.04248 0.00034 0.00001 0.00001 0.00001 2.04249 R11 4.20281 0.01831 0.00000 0.00000 0.00000 4.20281 R12 5.51921 0.00052 -0.00013 -0.00115 -0.00127 5.51794 R13 2.04556 0.00017 0.00000 0.00008 0.00008 2.04564 R14 2.04735 0.00003 -0.00001 0.00084 0.00084 2.04819 R15 2.56205 -0.00108 0.00000 -0.00119 -0.00119 2.56086 R16 2.04626 0.00005 0.00000 -0.00002 -0.00002 2.04625 R17 2.04614 -0.00008 0.00000 -0.00021 -0.00021 2.04593 A1 1.97600 0.00006 0.00000 -0.00080 -0.00080 1.97520 A2 2.14922 -0.00013 0.00000 -0.00057 -0.00057 2.14865 A3 2.12637 0.00009 -0.00001 0.00058 0.00057 2.12694 A4 2.11019 -0.00052 -0.00001 0.00036 0.00036 2.11056 A5 2.11868 0.00105 0.00000 0.00024 0.00023 2.11891 A6 2.04158 -0.00053 0.00000 -0.00054 -0.00053 2.04105 A7 2.03820 -0.00084 0.00000 0.00002 0.00003 2.03823 A8 2.12084 0.00193 -0.00001 -0.00008 -0.00011 2.12073 A9 2.11204 -0.00106 0.00000 -0.00016 -0.00015 2.11189 A10 2.14377 0.00191 -0.00001 0.00065 0.00063 2.14440 A11 2.13003 -0.00091 0.00001 -0.00007 -0.00005 2.12998 A12 1.98027 -0.00113 0.00000 -0.00001 -0.00001 1.98026 A13 0.89762 0.00590 0.00002 0.00117 0.00124 0.89886 A14 1.98695 -0.00021 0.00000 0.00053 0.00053 1.98747 A15 2.12751 0.00007 -0.00001 0.00255 0.00254 2.13005 A16 2.14035 0.00016 0.00000 -0.00390 -0.00390 2.13645 A17 0.83414 0.00273 0.00004 -0.00322 -0.00316 0.83098 A18 2.12769 0.00003 0.00000 -0.00055 -0.00055 2.12713 A19 2.13138 0.00004 0.00000 -0.00024 -0.00025 2.13113 A20 1.99304 -0.00007 0.00000 -0.00031 -0.00032 1.99272 D1 -2.87453 -0.00034 0.00000 0.00041 0.00041 -2.87412 D2 0.44307 -0.00020 0.00003 -0.00003 0.00000 0.44307 D3 -0.01862 -0.00023 -0.00002 -0.00321 -0.00324 -0.02186 D4 -2.98420 -0.00009 0.00000 -0.00365 -0.00364 -2.98785 D5 2.96717 -0.00043 -0.00005 -0.00123 -0.00130 2.96587 D6 -0.00942 -0.00052 -0.00004 0.00030 0.00026 -0.00916 D7 -0.00504 -0.00029 -0.00003 -0.00174 -0.00177 -0.00681 D8 -2.98162 -0.00038 -0.00001 -0.00020 -0.00022 -2.98184 D9 -0.43560 -0.00061 -0.00004 0.00300 0.00294 -0.43265 D10 2.97981 0.00013 -0.00003 0.00037 0.00032 2.98013 D11 2.87794 -0.00074 -0.00002 0.00458 0.00454 2.88248 D12 0.01016 0.00001 -0.00001 0.00195 0.00192 0.01208 D13 1.76392 0.00096 0.00010 -0.00789 -0.00783 1.75609 D14 -1.63022 0.00026 0.00009 -0.00549 -0.00543 -1.63565 D15 -2.80075 -0.00223 0.00012 -0.02462 -0.02447 -2.82522 D16 -1.32099 -0.00062 0.00000 -0.01746 -0.01747 -1.33846 D17 2.07023 -0.00072 0.00002 -0.01435 -0.01435 2.05588 D18 -2.88970 0.00006 0.00000 0.01543 0.01543 -2.87427 D19 -0.02881 0.00006 -0.00002 0.01048 0.01046 -0.01835 D20 -0.01750 0.00013 -0.00002 0.01170 0.01168 -0.00582 D21 2.84339 0.00013 -0.00005 0.00675 0.00670 2.85010 Item Value Threshold Converged? Maximum Force 0.001978 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.034442 0.001800 NO RMS Displacement 0.012359 0.001200 NO Predicted change in Energy=-3.682760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371778 -0.857325 0.145553 2 1 0 1.855622 -0.052031 0.687595 3 1 0 2.020889 -1.706673 -0.024218 4 6 0 0.027625 -0.940604 -0.013051 5 1 0 -0.441637 -1.869131 -0.338828 6 6 0 -0.807591 0.232355 0.031271 7 1 0 -1.847592 0.106620 -0.270940 8 6 0 -0.286354 1.465695 0.243609 9 1 0 0.653844 1.626748 0.762550 10 1 0 -0.876792 2.364354 0.134017 11 6 0 1.048954 1.543238 -1.533255 12 1 0 1.412276 2.476227 -1.121730 13 1 0 0.137731 1.644126 -2.111391 14 6 0 1.820094 0.429924 -1.581295 15 1 0 1.559182 -0.420166 -2.199183 16 1 0 2.842776 0.422562 -1.226017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084626 0.000000 3 H 1.082386 1.808821 0.000000 4 C 1.356037 2.149893 2.135436 0.000000 5 H 2.132335 3.103675 2.487852 1.090184 0.000000 6 C 2.439286 2.757597 3.429753 1.440620 2.164980 7 H 3.386296 3.828545 4.279492 2.163245 2.425883 8 C 2.855774 2.662457 3.931797 2.440232 3.388866 9 H 2.658333 2.065959 3.687752 2.754088 3.825478 10 H 3.928793 3.689370 4.999485 3.429628 4.281977 11 C 2.947086 2.850925 3.712650 3.086034 3.910598 12 H 3.566542 3.140430 4.367104 3.849827 4.788744 13 H 3.588025 3.696271 4.373835 3.331063 3.977514 14 C 2.200000 2.319786 2.651387 2.747850 3.456126 15 H 2.392491 2.925216 2.568802 2.719503 3.092523 16 H 2.383936 2.204909 2.579431 3.354785 4.101991 6 7 8 9 10 6 C 0.000000 7 H 1.090295 0.000000 8 C 1.355692 2.132911 0.000000 9 H 2.148230 3.104202 1.085914 0.000000 10 H 2.135594 2.490744 1.080839 1.811618 0.000000 11 C 2.759151 3.470921 2.224030 2.331052 2.676289 12 H 3.360384 4.118935 2.402222 2.201669 2.613283 13 H 2.734543 3.113309 2.399523 2.919967 2.567068 14 C 3.089357 3.908130 2.973251 2.878565 3.735974 15 H 3.316975 3.949903 3.595791 3.712325 4.373939 16 H 3.865505 4.797035 3.611009 3.193100 4.410831 11 12 13 14 15 11 C 0.000000 12 H 1.082508 0.000000 13 H 1.083858 1.815568 0.000000 14 C 1.355150 2.136556 2.141409 0.000000 15 H 2.135123 3.093797 2.507894 1.082826 0.000000 16 H 2.137313 2.504944 3.097317 1.082661 1.817926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336523 1.443405 -0.522143 2 1 0 0.029020 1.023197 -1.452852 3 1 0 -0.160552 2.508021 -0.437375 4 6 0 -1.202939 0.793810 0.294059 5 1 0 -1.738118 1.326256 1.080561 6 6 0 -1.293023 -0.643972 0.301312 7 1 0 -1.885294 -1.095097 1.097833 8 6 0 -0.523678 -1.406218 -0.514158 9 1 0 -0.111017 -1.038006 -1.448685 10 1 0 -0.475004 -2.481521 -0.416339 11 6 0 1.463183 -0.759659 0.247847 12 1 0 1.877550 -1.352457 -0.557581 13 1 0 1.218647 -1.333685 1.134099 14 6 0 1.537337 0.593434 0.256444 15 1 0 1.349638 1.170713 1.153121 16 1 0 2.028988 1.147784 -0.532943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3315178 3.7617997 2.4006808 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5851778781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.000244 0.001005 -0.010361 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107786941471 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0051 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 -0.003809067 -0.013074572 0.016651958 2 1 -0.000012305 0.000261874 -0.000046500 3 1 -0.000047532 0.000073784 -0.000035563 4 6 0.000033035 -0.000386539 0.000047778 5 1 -0.000055007 0.000031757 -0.000007497 6 6 -0.000517027 0.000359205 0.000004723 7 1 -0.000072645 0.000126324 0.000049970 8 6 -0.011478712 -0.001251091 0.016079499 9 1 -0.000423410 0.000216546 -0.000541309 10 1 -0.000109490 0.000311499 0.000106177 11 6 0.012081155 0.001755530 -0.016308952 12 1 -0.000068759 0.000027169 0.000069403 13 1 0.000460097 -0.000764801 0.000619202 14 6 0.004066176 0.012643053 -0.016830072 15 1 0.000044688 -0.000166388 -0.000082083 16 1 -0.000091196 -0.000163351 0.000223266 ------------------------------------------------------------------- Cartesian Forces: Max 0.016830072 RMS 0.006006724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021082735 RMS 0.003754768 Search for a local minimum. Step number 14 out of a maximum of 68 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 10 11 12 13 14 DE= -4.84D-05 DEPred=-3.68D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 2.4000D+00 1.2856D-01 Trust test= 1.31D+00 RLast= 4.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 1 1 0 0 Eigenvalues --- 0.00680 0.01296 0.01659 0.02081 0.02182 Eigenvalues --- 0.02471 0.02729 0.03095 0.03232 0.04078 Eigenvalues --- 0.05351 0.05773 0.07909 0.14760 0.15669 Eigenvalues --- 0.15776 0.15910 0.15920 0.16011 0.16028 Eigenvalues --- 0.16098 0.16905 0.20959 0.22942 0.28811 Eigenvalues --- 0.34128 0.34282 0.34884 0.35622 0.35804 Eigenvalues --- 0.35817 0.35891 0.35933 0.36338 0.37873 Eigenvalues --- 0.45187 0.47189 0.60260 0.61639 0.76120 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.73142256D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48284 -0.39912 -0.08372 Iteration 1 RMS(Cart)= 0.01107569 RMS(Int)= 0.00006382 Iteration 2 RMS(Cart)= 0.00006919 RMS(Int)= 0.00002550 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002550 Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04965 0.00017 0.00024 0.00040 0.00065 2.05029 R2 2.04541 -0.00008 -0.00001 -0.00020 -0.00021 2.04520 R3 2.56254 0.00040 -0.00025 0.00049 0.00024 2.56278 R4 4.15740 0.02108 0.00000 0.00000 0.00000 4.15740 R5 2.06015 0.00000 -0.00013 0.00002 -0.00011 2.06004 R6 2.72238 0.00085 0.00066 0.00120 0.00184 2.72422 R7 2.06036 0.00004 -0.00002 0.00002 0.00000 2.06036 R8 2.56189 0.00030 0.00036 -0.00088 -0.00054 2.56135 R9 2.05208 -0.00001 0.00075 -0.00184 -0.00108 2.05100 R10 2.04249 0.00031 -0.00016 0.00091 0.00075 2.04324 R11 4.20281 0.01811 0.00000 0.00000 0.00000 4.20281 R12 5.51794 0.00104 0.00330 -0.01649 -0.01318 5.50476 R13 2.04564 0.00003 -0.00003 0.00002 -0.00001 2.04564 R14 2.04819 -0.00040 0.00058 -0.00161 -0.00102 2.04717 R15 2.56086 -0.00013 -0.00065 0.00044 -0.00020 2.56066 R16 2.04625 0.00017 -0.00008 0.00055 0.00047 2.04672 R17 2.04593 -0.00001 -0.00011 0.00013 0.00002 2.04596 A1 1.97520 0.00009 -0.00036 0.00054 0.00018 1.97538 A2 2.14865 -0.00014 -0.00038 -0.00053 -0.00091 2.14774 A3 2.12694 0.00008 0.00051 0.00036 0.00087 2.12781 A4 2.11056 -0.00023 0.00037 0.00010 0.00048 2.11104 A5 2.11891 0.00059 0.00005 0.00061 0.00063 2.11954 A6 2.04105 -0.00035 -0.00028 -0.00078 -0.00105 2.03999 A7 2.03823 -0.00029 -0.00007 0.00088 0.00083 2.03906 A8 2.12073 0.00090 0.00012 -0.00023 -0.00015 2.12058 A9 2.11189 -0.00058 -0.00009 -0.00073 -0.00080 2.11109 A10 2.14440 0.00083 0.00071 0.00156 0.00225 2.14665 A11 2.12998 -0.00038 -0.00037 -0.00031 -0.00066 2.12932 A12 1.98026 -0.00052 0.00000 -0.00160 -0.00161 1.97865 A13 0.89886 0.00482 0.00012 0.00339 0.00362 0.90248 A14 1.98747 0.00017 0.00022 0.00214 0.00234 1.98982 A15 2.13005 0.00025 0.00140 0.00235 0.00374 2.13380 A16 2.13645 -0.00038 -0.00186 -0.00230 -0.00417 2.13229 A17 0.83098 0.00368 -0.00278 0.00187 -0.00087 0.83011 A18 2.12713 0.00008 -0.00027 0.00085 0.00058 2.12771 A19 2.13113 0.00009 -0.00005 0.00088 0.00083 2.13196 A20 1.99272 -0.00011 -0.00007 -0.00045 -0.00052 1.99220 D1 -2.87412 -0.00013 0.00009 0.00000 0.00008 -2.87404 D2 0.44307 -0.00015 -0.00081 0.00057 -0.00023 0.44284 D3 -0.02186 0.00004 -0.00096 0.00168 0.00071 -0.02114 D4 -2.98785 0.00002 -0.00185 0.00225 0.00040 -2.98744 D5 2.96587 0.00004 0.00091 0.00420 0.00508 2.97095 D6 -0.00916 -0.00010 0.00122 0.00474 0.00595 -0.00321 D7 -0.00681 0.00001 -0.00002 0.00467 0.00464 -0.00217 D8 -2.98184 -0.00013 0.00030 0.00521 0.00551 -2.97633 D9 -0.43265 -0.00006 0.00256 -0.00064 0.00188 -0.43077 D10 2.98013 0.00031 0.00100 0.00120 0.00217 2.98230 D11 2.88248 -0.00024 0.00289 -0.00024 0.00263 2.88511 D12 0.01208 0.00013 0.00133 0.00161 0.00292 0.01500 D13 1.75609 0.00073 -0.00679 -0.00179 -0.00865 1.74743 D14 -1.63565 0.00039 -0.00542 -0.00337 -0.00885 -1.64450 D15 -2.82522 -0.00135 -0.01555 -0.00549 -0.02097 -2.84619 D16 -1.33846 0.00015 -0.00840 0.00618 -0.00224 -1.34070 D17 2.05588 -0.00008 -0.00759 -0.00353 -0.01116 2.04472 D18 -2.87427 -0.00011 0.00746 -0.00384 0.00361 -2.87066 D19 -0.01835 0.00014 0.00572 0.00168 0.00739 -0.01096 D20 -0.00582 0.00012 0.00637 0.00654 0.01293 0.00710 D21 2.85010 0.00036 0.00463 0.01206 0.01671 2.86680 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.034302 0.001800 NO RMS Displacement 0.011073 0.001200 NO Predicted change in Energy=-1.875161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369138 -0.861786 0.140876 2 1 0 1.855665 -0.058774 0.684585 3 1 0 2.016289 -1.711612 -0.033216 4 6 0 0.024283 -0.940947 -0.014947 5 1 0 -0.448691 -1.866958 -0.342322 6 6 0 -0.808967 0.234384 0.034936 7 1 0 -1.851247 0.111569 -0.260546 8 6 0 -0.283860 1.466464 0.243193 9 1 0 0.660383 1.627985 0.753371 10 1 0 -0.874528 2.366118 0.139225 11 6 0 1.048015 1.542533 -1.536310 12 1 0 1.400191 2.482171 -1.130273 13 1 0 0.133905 1.625974 -2.111651 14 6 0 1.827223 0.434668 -1.576495 15 1 0 1.575850 -0.420003 -2.192452 16 1 0 2.847154 0.434135 -1.213285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084968 0.000000 3 H 1.082274 1.809119 0.000000 4 C 1.356164 2.149776 2.135965 0.000000 5 H 2.132687 3.103889 2.489138 1.090127 0.000000 6 C 2.440687 2.758306 3.431271 1.441595 2.165124 7 H 3.388132 3.829294 4.281765 2.164653 2.426607 8 C 2.857205 2.664348 3.932844 2.440741 3.388466 9 H 2.660158 2.068475 3.689188 2.755785 3.826907 10 H 3.931082 3.692083 5.001445 3.430498 4.281608 11 C 2.949038 2.854621 3.712991 3.087109 3.910290 12 H 3.577546 3.155562 4.378462 3.854194 4.791050 13 H 3.576120 3.690769 4.359214 3.316213 3.958601 14 C 2.200000 2.314472 2.650278 2.753424 3.464167 15 H 2.383763 2.913096 2.554318 2.724017 3.100875 16 H 2.386985 2.197253 2.585949 3.360873 4.112931 6 7 8 9 10 6 C 0.000000 7 H 1.090294 0.000000 8 C 1.355407 2.132181 0.000000 9 H 2.148782 3.104164 1.085342 0.000000 10 H 2.135291 2.489336 1.081238 1.810516 0.000000 11 C 2.761965 3.475767 2.224030 2.323833 2.679904 12 H 3.360154 4.116799 2.398770 2.196603 2.607574 13 H 2.726420 3.108190 2.396927 2.912994 2.575111 14 C 3.096178 3.920110 2.971959 2.865972 3.738136 15 H 3.328187 3.969864 3.598561 3.702729 4.382185 16 H 3.868485 4.804866 3.604203 3.174111 4.405992 11 12 13 14 15 11 C 0.000000 12 H 1.082504 0.000000 13 H 1.083318 1.816495 0.000000 14 C 1.355044 2.138630 2.138441 0.000000 15 H 2.135574 3.095431 2.504347 1.083076 0.000000 16 H 2.137707 2.508993 3.096654 1.082673 1.817838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327463 1.447529 -0.517656 2 1 0 0.037239 1.027503 -1.449175 3 1 0 -0.143885 2.510416 -0.428845 4 6 0 -1.200082 0.800402 0.294097 5 1 0 -1.734042 1.332881 1.081326 6 6 0 -1.300268 -0.637706 0.296220 7 1 0 -1.901334 -1.087947 1.086628 8 6 0 -0.529610 -1.402515 -0.515126 9 1 0 -0.104535 -1.036102 -1.444114 10 1 0 -0.491051 -2.478959 -0.421013 11 6 0 1.458281 -0.768611 0.254784 12 1 0 1.868873 -1.376365 -0.541371 13 1 0 1.197090 -1.326980 1.145615 14 6 0 1.544449 0.583683 0.250272 15 1 0 1.362074 1.171923 1.141208 16 1 0 2.037727 1.126935 -0.545803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3334618 3.7575991 2.3965485 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5699441330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000100 0.000735 0.003087 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107766994045 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0051 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 -0.004317333 -0.012968805 0.016916101 2 1 -0.000076480 0.000117696 -0.000031169 3 1 -0.000089848 0.000026322 -0.000011499 4 6 0.000046948 0.000099439 0.000002359 5 1 -0.000015531 0.000014538 -0.000002798 6 6 0.000005508 -0.000099104 -0.000168066 7 1 -0.000029484 -0.000011852 0.000081013 8 6 -0.011830064 -0.000948113 0.016450511 9 1 -0.000268406 0.000112599 -0.000207498 10 1 -0.000027880 0.000198936 0.000002933 11 6 0.012014117 0.001141280 -0.016202609 12 1 0.000051440 -0.000136062 -0.000052009 13 1 0.000321724 -0.000273870 0.000130843 14 6 0.004221987 0.012752814 -0.016837271 15 1 0.000033759 -0.000012793 -0.000111354 16 1 -0.000040457 -0.000013023 0.000040511 ------------------------------------------------------------------- Cartesian Forces: Max 0.016916101 RMS 0.006050248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021357306 RMS 0.003786219 Search for a local minimum. Step number 15 out of a maximum of 68 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 10 11 12 13 14 15 DE= -1.99D-05 DEPred=-1.88D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 2.4000D+00 1.2073D-01 Trust test= 1.06D+00 RLast= 4.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 1 1 0 0 Eigenvalues --- 0.00642 0.01174 0.01650 0.02143 0.02192 Eigenvalues --- 0.02461 0.02737 0.03137 0.03318 0.04210 Eigenvalues --- 0.05320 0.05741 0.07875 0.13813 0.15671 Eigenvalues --- 0.15749 0.15910 0.15932 0.16004 0.16042 Eigenvalues --- 0.16201 0.16792 0.21013 0.22923 0.28719 Eigenvalues --- 0.33279 0.34262 0.34422 0.35649 0.35722 Eigenvalues --- 0.35813 0.35915 0.35938 0.35997 0.36976 Eigenvalues --- 0.45393 0.48490 0.60163 0.61295 0.76438 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.79290180D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11198 -0.09040 -0.06308 0.04150 Iteration 1 RMS(Cart)= 0.00151135 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05029 0.00004 0.00004 0.00013 0.00017 2.05047 R2 2.04520 -0.00007 -0.00003 -0.00021 -0.00024 2.04497 R3 2.56278 -0.00003 0.00009 -0.00020 -0.00011 2.56267 R4 4.15740 0.02136 0.00000 0.00000 0.00000 4.15740 R5 2.06004 0.00000 0.00000 -0.00001 -0.00001 2.06003 R6 2.72422 0.00009 0.00037 -0.00028 0.00010 2.72432 R7 2.06036 0.00001 0.00002 -0.00001 0.00001 2.06037 R8 2.56135 0.00021 -0.00006 0.00011 0.00005 2.56140 R9 2.05100 -0.00004 -0.00023 -0.00077 -0.00100 2.05000 R10 2.04324 0.00018 0.00017 0.00043 0.00060 2.04384 R11 4.20281 0.01829 0.00000 0.00000 0.00000 4.20281 R12 5.50476 0.00148 -0.00344 -0.00313 -0.00658 5.49818 R13 2.04564 -0.00012 0.00004 -0.00041 -0.00037 2.04527 R14 2.04717 -0.00028 -0.00018 -0.00085 -0.00104 2.04614 R15 2.56066 -0.00024 -0.00001 -0.00027 -0.00028 2.56038 R16 2.04672 0.00007 0.00009 0.00013 0.00022 2.04693 R17 2.04596 -0.00002 0.00000 -0.00002 -0.00002 2.04594 A1 1.97538 0.00012 -0.00001 0.00089 0.00088 1.97626 A2 2.14774 -0.00011 -0.00006 -0.00067 -0.00073 2.14701 A3 2.12781 0.00000 -0.00001 0.00011 0.00010 2.12791 A4 2.11104 -0.00011 -0.00004 0.00016 0.00012 2.11115 A5 2.11954 0.00030 0.00011 0.00033 0.00044 2.11998 A6 2.03999 -0.00017 -0.00012 -0.00025 -0.00037 2.03963 A7 2.03906 -0.00015 0.00014 -0.00003 0.00010 2.03916 A8 2.12058 0.00039 -0.00011 0.00040 0.00031 2.12089 A9 2.11109 -0.00021 -0.00008 0.00009 0.00001 2.11110 A10 2.14665 0.00013 0.00006 0.00099 0.00106 2.14772 A11 2.12932 -0.00005 0.00010 0.00003 0.00012 2.12944 A12 1.97865 -0.00008 -0.00018 -0.00087 -0.00105 1.97760 A13 0.90248 0.00408 0.00067 0.00112 0.00176 0.90425 A14 1.98982 0.00033 0.00029 0.00138 0.00167 1.99149 A15 2.13380 0.00010 0.00039 0.00017 0.00056 2.13435 A16 2.13229 -0.00046 -0.00056 -0.00170 -0.00226 2.13003 A17 0.83011 0.00442 0.00046 0.00013 0.00058 0.83068 A18 2.12771 0.00000 0.00005 -0.00020 -0.00014 2.12757 A19 2.13196 0.00000 0.00005 -0.00015 -0.00010 2.13186 A20 1.99220 0.00000 -0.00011 -0.00016 -0.00026 1.99194 D1 -2.87404 0.00001 0.00007 -0.00091 -0.00083 -2.87488 D2 0.44284 -0.00013 0.00038 -0.00248 -0.00211 0.44074 D3 -0.02114 0.00007 -0.00029 0.00068 0.00039 -0.02075 D4 -2.98744 -0.00008 0.00001 -0.00089 -0.00088 -2.98833 D5 2.97095 0.00028 -0.00022 0.00345 0.00324 2.97419 D6 -0.00321 0.00007 0.00013 0.00031 0.00044 -0.00277 D7 -0.00217 0.00014 0.00007 0.00190 0.00197 -0.00019 D8 -2.97633 -0.00007 0.00041 -0.00123 -0.00082 -2.97715 D9 -0.43077 0.00033 -0.00029 0.00209 0.00181 -0.42897 D10 2.98230 0.00035 -0.00017 0.00149 0.00133 2.98363 D11 2.88511 0.00010 0.00005 -0.00116 -0.00111 2.88400 D12 0.01500 0.00013 0.00017 -0.00176 -0.00159 0.01341 D13 1.74743 0.00058 0.00035 -0.00140 -0.00103 1.74640 D14 -1.64450 0.00056 0.00028 -0.00074 -0.00046 -1.64495 D15 -2.84619 -0.00068 -0.00102 0.00120 0.00017 -2.84602 D16 -1.34070 0.00012 -0.00065 -0.00081 -0.00145 -1.34214 D17 2.04472 0.00022 -0.00123 -0.00018 -0.00140 2.04332 D18 -2.87066 0.00013 0.00073 0.00235 0.00309 -2.86758 D19 -0.01096 0.00009 0.00072 0.00009 0.00081 -0.01016 D20 0.00710 0.00004 0.00133 0.00181 0.00314 0.01025 D21 2.86680 0.00000 0.00133 -0.00046 0.00087 2.86767 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-2.235635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369478 -0.862285 0.141133 2 1 0 1.855312 -0.058150 0.683985 3 1 0 2.016500 -1.712231 -0.032076 4 6 0 0.024755 -0.941131 -0.015476 5 1 0 -0.448434 -1.867215 -0.342314 6 6 0 -0.808840 0.234024 0.034261 7 1 0 -1.851697 0.110491 -0.258905 8 6 0 -0.284473 1.466416 0.242706 9 1 0 0.659741 1.629416 0.751337 10 1 0 -0.875988 2.366012 0.139764 11 6 0 1.049044 1.543489 -1.535524 12 1 0 1.402387 2.482834 -1.130344 13 1 0 0.135254 1.625746 -2.110510 14 6 0 1.826543 0.434623 -1.576168 15 1 0 1.574632 -0.418783 -2.193858 16 1 0 2.846592 0.432662 -1.213321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085060 0.000000 3 H 1.082149 1.809615 0.000000 4 C 1.356106 2.149382 2.135865 0.000000 5 H 2.132700 3.103748 2.489210 1.090120 0.000000 6 C 2.440980 2.757755 3.431451 1.441646 2.164927 7 H 3.388553 3.828759 4.282139 2.164772 2.426402 8 C 2.858097 2.664153 3.933672 2.441017 3.388544 9 H 2.661700 2.069252 3.690682 2.756614 3.827604 10 H 3.932431 3.692254 5.002807 3.431126 4.281987 11 C 2.949848 2.853338 3.714302 3.087564 3.911406 12 H 3.578764 3.154922 4.379714 3.855429 4.792646 13 H 3.575402 3.688266 4.359021 3.315152 3.958281 14 C 2.200000 2.313427 2.651280 2.752253 3.463578 15 H 2.385574 2.913900 2.557646 2.724025 3.101446 16 H 2.386063 2.196202 2.585528 3.359301 4.111603 6 7 8 9 10 6 C 0.000000 7 H 1.090302 0.000000 8 C 1.355434 2.132215 0.000000 9 H 2.148964 3.104037 1.084811 0.000000 10 H 2.135653 2.489643 1.081554 1.809713 0.000000 11 C 2.762365 3.478152 2.224030 2.321351 2.681209 12 H 3.361990 4.120253 2.400806 2.195579 2.611095 13 H 2.725481 3.110051 2.395659 2.909513 2.575720 14 C 3.094990 3.920420 2.971411 2.864652 3.738764 15 H 3.327403 3.970379 3.598206 3.702204 4.382512 16 H 3.867571 4.805062 3.604473 3.174022 4.407525 11 12 13 14 15 11 C 0.000000 12 H 1.082308 0.000000 13 H 1.082768 1.816852 0.000000 14 C 1.354895 2.138653 2.136529 0.000000 15 H 2.135453 3.095175 2.501771 1.083190 0.000000 16 H 2.137506 2.509147 3.095118 1.082664 1.817771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331300 1.447166 -0.518106 2 1 0 0.035391 1.026725 -1.448763 3 1 0 -0.151241 2.510579 -0.429914 4 6 0 -1.201833 0.797576 0.293824 5 1 0 -1.738010 1.328635 1.080496 6 6 0 -1.298423 -0.640828 0.296351 7 1 0 -1.900655 -1.092305 1.085175 8 6 0 -0.525896 -1.404297 -0.514525 9 1 0 -0.099911 -1.038090 -1.442557 10 1 0 -0.485715 -2.481026 -0.420721 11 6 0 1.460823 -0.765026 0.253973 12 1 0 1.874523 -1.370873 -0.541761 13 1 0 1.200269 -1.322852 1.144663 14 6 0 1.542050 0.587429 0.250926 15 1 0 1.358941 1.173881 1.143028 16 1 0 2.033872 1.133208 -0.544309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3327147 3.7583218 2.3963160 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5709897521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000043 0.000082 -0.001305 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107764689232 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0051 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 -0.004394781 -0.012783253 0.016875955 2 1 -0.000030638 0.000032461 0.000003305 3 1 -0.000042746 0.000020131 -0.000018522 4 6 -0.000053683 0.000071025 0.000029784 5 1 -0.000000854 -0.000002460 -0.000026320 6 6 0.000003098 -0.000030586 0.000040054 7 1 0.000006461 0.000000924 -0.000000737 8 6 -0.012091912 -0.000883664 0.016304686 9 1 -0.000063381 0.000070209 -0.000041599 10 1 0.000009682 0.000053532 -0.000029728 11 6 0.012033468 0.001009527 -0.016231646 12 1 0.000004486 -0.000098507 0.000030754 13 1 0.000031480 -0.000037308 -0.000030946 14 6 0.004599978 0.012638078 -0.016975680 15 1 -0.000004016 -0.000031437 0.000024671 16 1 -0.000006642 -0.000028671 0.000045966 ------------------------------------------------------------------- Cartesian Forces: Max 0.016975680 RMS 0.006053160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021375579 RMS 0.003794561 Search for a local minimum. Step number 16 out of a maximum of 68 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 10 11 12 13 14 15 16 DE= -2.30D-06 DEPred=-2.24D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 2.4000D+00 3.2600D-02 Trust test= 1.03D+00 RLast= 1.09D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 1 1 0 0 Eigenvalues --- 0.00686 0.01231 0.01743 0.02185 0.02204 Eigenvalues --- 0.02474 0.02743 0.03157 0.03443 0.04465 Eigenvalues --- 0.05277 0.05756 0.08066 0.11986 0.15605 Eigenvalues --- 0.15677 0.15883 0.15918 0.15954 0.16028 Eigenvalues --- 0.16134 0.16777 0.21028 0.22169 0.28743 Eigenvalues --- 0.31001 0.34232 0.34346 0.35428 0.35687 Eigenvalues --- 0.35814 0.35864 0.35940 0.35981 0.36932 Eigenvalues --- 0.45524 0.47884 0.61074 0.63386 0.77195 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.66883945D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98133 0.11375 -0.17215 0.05162 0.02545 Iteration 1 RMS(Cart)= 0.00099396 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05047 0.00001 0.00001 0.00006 0.00007 2.05054 R2 2.04497 -0.00004 -0.00001 -0.00011 -0.00013 2.04484 R3 2.56267 -0.00001 0.00008 -0.00008 0.00000 2.56267 R4 4.15740 0.02138 0.00000 0.00000 0.00000 4.15740 R5 2.06003 0.00001 0.00001 0.00001 0.00002 2.06005 R6 2.72432 0.00000 0.00010 -0.00023 -0.00013 2.72419 R7 2.06037 -0.00001 0.00001 -0.00002 -0.00001 2.06036 R8 2.56140 0.00008 -0.00011 0.00009 -0.00002 2.56138 R9 2.05000 0.00019 -0.00024 -0.00013 -0.00038 2.04962 R10 2.04384 0.00004 0.00011 0.00016 0.00027 2.04411 R11 4.20281 0.01837 0.00000 0.00000 0.00000 4.20281 R12 5.49818 0.00152 -0.00222 0.00089 -0.00134 5.49684 R13 2.04527 -0.00007 0.00002 -0.00025 -0.00023 2.04504 R14 2.04614 0.00005 -0.00019 -0.00002 -0.00022 2.04592 R15 2.56038 0.00011 0.00010 0.00007 0.00017 2.56055 R16 2.04693 0.00001 0.00006 -0.00004 0.00002 2.04695 R17 2.04594 0.00001 0.00002 0.00000 0.00002 2.04596 A1 1.97626 0.00005 0.00005 0.00047 0.00052 1.97678 A2 2.14701 -0.00004 0.00000 -0.00045 -0.00045 2.14657 A3 2.12791 -0.00001 -0.00004 0.00004 0.00000 2.12791 A4 2.11115 -0.00007 -0.00004 0.00003 -0.00002 2.11114 A5 2.11998 0.00017 0.00005 -0.00008 -0.00002 2.11996 A6 2.03963 -0.00009 -0.00004 0.00000 -0.00005 2.03958 A7 2.03916 -0.00011 0.00010 -0.00012 -0.00003 2.03913 A8 2.12089 0.00030 -0.00006 0.00007 0.00001 2.12090 A9 2.11110 -0.00017 -0.00006 -0.00005 -0.00011 2.11098 A10 2.14772 0.00015 0.00002 0.00084 0.00087 2.14859 A11 2.12944 -0.00012 0.00004 -0.00004 0.00000 2.12944 A12 1.97760 -0.00003 -0.00013 -0.00049 -0.00062 1.97698 A13 0.90425 0.00400 0.00036 0.00039 0.00072 0.90497 A14 1.99149 0.00013 0.00016 0.00047 0.00063 1.99211 A15 2.13435 -0.00003 0.00010 -0.00037 -0.00028 2.13408 A16 2.13003 -0.00013 -0.00006 -0.00013 -0.00019 2.12983 A17 0.83068 0.00449 0.00053 -0.00055 -0.00003 0.83065 A18 2.12757 0.00002 0.00010 0.00012 0.00022 2.12779 A19 2.13186 0.00001 0.00008 0.00010 0.00018 2.13204 A20 1.99194 -0.00002 -0.00004 0.00003 -0.00001 1.99192 D1 -2.87488 0.00004 0.00003 -0.00058 -0.00055 -2.87543 D2 0.44074 -0.00005 0.00026 -0.00020 0.00006 0.44080 D3 -0.02075 0.00006 0.00013 -0.00024 -0.00011 -0.02087 D4 -2.98833 -0.00004 0.00036 0.00014 0.00050 -2.98782 D5 2.97419 0.00022 0.00006 -0.00026 -0.00019 2.97399 D6 -0.00277 0.00011 0.00020 0.00048 0.00069 -0.00208 D7 -0.00019 0.00013 0.00029 0.00011 0.00040 0.00020 D8 -2.97715 0.00001 0.00043 0.00084 0.00128 -2.97587 D9 -0.42897 0.00028 -0.00043 -0.00040 -0.00082 -0.42978 D10 2.98363 0.00029 -0.00010 -0.00177 -0.00187 2.98176 D11 2.88400 0.00015 -0.00029 0.00038 0.00009 2.88409 D12 0.01341 0.00016 0.00004 -0.00100 -0.00096 0.01245 D13 1.74640 0.00060 0.00071 0.00078 0.00151 1.74791 D14 -1.64495 0.00058 0.00044 0.00209 0.00254 -1.64241 D15 -2.84602 -0.00086 0.00102 0.00132 0.00233 -2.84369 D16 -1.34214 0.00020 0.00115 0.00000 0.00115 -1.34099 D17 2.04332 0.00031 0.00027 0.00021 0.00049 2.04381 D18 -2.86758 0.00002 -0.00091 -0.00077 -0.00167 -2.86925 D19 -0.01016 0.00010 -0.00032 0.00036 0.00004 -0.01012 D20 0.01025 -0.00008 0.00005 -0.00088 -0.00084 0.00941 D21 2.86767 0.00000 0.00063 0.00024 0.00087 2.86854 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-4.906449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369681 -0.862283 0.141038 2 1 0 1.855124 -0.057868 0.683904 3 1 0 2.016822 -1.711913 -0.032853 4 6 0 0.024921 -0.941398 -0.015105 5 1 0 -0.448125 -1.867421 -0.342359 6 6 0 -0.808832 0.233549 0.034959 7 1 0 -1.851713 0.109847 -0.258027 8 6 0 -0.284550 1.466122 0.242471 9 1 0 0.659460 1.630460 0.750623 10 1 0 -0.876002 2.365761 0.138067 11 6 0 1.049314 1.544081 -1.535460 12 1 0 1.403119 2.482590 -1.129070 13 1 0 0.135854 1.626969 -2.110664 14 6 0 1.826170 0.434664 -1.576386 15 1 0 1.573671 -0.418739 -2.193861 16 1 0 2.845888 0.431499 -1.212589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085099 0.000000 3 H 1.082081 1.809903 0.000000 4 C 1.356105 2.149158 2.135808 0.000000 5 H 2.132697 3.103651 2.489164 1.090132 0.000000 6 C 2.440906 2.757302 3.431288 1.441579 2.164845 7 H 3.388462 3.828316 4.281947 2.164690 2.426265 8 C 2.858013 2.663759 3.933449 2.440957 3.388406 9 H 2.662663 2.069907 3.691574 2.757432 3.828384 10 H 3.932350 3.692014 5.002506 3.431097 4.281790 11 C 2.950232 2.853269 3.714215 3.088440 3.912053 12 H 3.578053 3.153587 4.378604 3.855391 4.792558 13 H 3.576153 3.688384 4.359297 3.316652 3.959634 14 C 2.200000 2.313512 2.650780 2.752388 3.463356 15 H 2.385392 2.913927 2.557075 2.723743 3.100710 16 H 2.384400 2.194944 2.583281 3.358075 4.110092 6 7 8 9 10 6 C 0.000000 7 H 1.090296 0.000000 8 C 1.355422 2.132131 0.000000 9 H 2.149283 3.104132 1.084611 0.000000 10 H 2.135760 2.489589 1.081696 1.809292 0.000000 11 C 2.763406 3.479198 2.224030 2.320694 2.680055 12 H 3.362421 4.120990 2.400533 2.193718 2.610303 13 H 2.727224 3.111969 2.395800 2.908804 2.574191 14 C 3.095176 3.920510 2.971075 2.864631 3.737676 15 H 3.327076 3.969901 3.597415 3.702024 4.380894 16 H 3.866851 4.804384 3.603788 3.173669 4.406599 11 12 13 14 15 11 C 0.000000 12 H 1.082188 0.000000 13 H 1.082654 1.817023 0.000000 14 C 1.354985 2.138472 2.136401 0.000000 15 H 2.135674 3.095250 2.501832 1.083202 0.000000 16 H 2.137700 2.509090 3.095153 1.082675 1.817782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334556 1.446408 -0.518115 2 1 0 0.032995 1.026386 -1.448668 3 1 0 -0.156450 2.510049 -0.429550 4 6 0 -1.203932 0.794945 0.293552 5 1 0 -1.741025 1.324751 1.080459 6 6 0 -1.297436 -0.643596 0.295989 7 1 0 -1.898772 -1.096377 1.084741 8 6 0 -0.522505 -1.405416 -0.514123 9 1 0 -0.096687 -1.039445 -1.442091 10 1 0 -0.478813 -2.482049 -0.419148 11 6 0 1.463112 -0.761894 0.253673 12 1 0 1.877527 -1.365804 -0.542997 13 1 0 1.204532 -1.320685 1.144195 14 6 0 1.540556 0.590874 0.251311 15 1 0 1.355501 1.176587 1.143511 16 1 0 2.029758 1.138663 -0.544172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3332208 3.7578121 2.3959900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5711865817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000007 0.000031 -0.001165 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107764276855 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0051 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 -0.004441219 -0.012752219 0.016905712 2 1 -0.000005555 -0.000003571 0.000008154 3 1 -0.000016728 0.000002130 0.000004155 4 6 -0.000025759 0.000025828 0.000011853 5 1 -0.000004304 -0.000009519 -0.000005476 6 6 0.000014689 0.000040638 -0.000014225 7 1 -0.000006624 -0.000001617 0.000010780 8 6 -0.012199912 -0.000755618 0.016216234 9 1 0.000003875 0.000009726 0.000024812 10 1 -0.000011545 -0.000009161 0.000023948 11 6 0.012144141 0.000780437 -0.016199485 12 1 0.000016315 -0.000025030 0.000002993 13 1 -0.000009077 -0.000007666 -0.000053536 14 6 0.004528379 0.012676765 -0.016907004 15 1 0.000002807 0.000012266 -0.000014640 16 1 0.000010516 0.000016613 -0.000014274 ------------------------------------------------------------------- Cartesian Forces: Max 0.016907004 RMS 0.006052028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021436854 RMS 0.003802356 Search for a local minimum. Step number 17 out of a maximum of 68 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 10 11 12 13 14 15 16 17 DE= -4.12D-07 DEPred=-4.91D-07 R= 8.40D-01 Trust test= 8.40D-01 RLast= 5.73D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 1 1 0 0 Eigenvalues --- 0.00717 0.01187 0.01672 0.02187 0.02467 Eigenvalues --- 0.02574 0.02784 0.03141 0.03538 0.04567 Eigenvalues --- 0.05620 0.06024 0.08392 0.10278 0.15129 Eigenvalues --- 0.15727 0.15826 0.15915 0.15952 0.16028 Eigenvalues --- 0.16255 0.16765 0.21067 0.21559 0.28980 Eigenvalues --- 0.31748 0.34213 0.34336 0.35315 0.35659 Eigenvalues --- 0.35817 0.35865 0.35945 0.35995 0.37050 Eigenvalues --- 0.45997 0.47461 0.61741 0.63188 0.76193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.65807121D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84217 0.22156 -0.06970 -0.02817 0.03413 Iteration 1 RMS(Cart)= 0.00045314 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05054 0.00000 -0.00002 0.00001 0.00000 2.05054 R2 2.04484 -0.00001 0.00001 -0.00005 -0.00005 2.04479 R3 2.56267 0.00000 0.00000 0.00006 0.00006 2.56273 R4 4.15740 0.02144 0.00000 0.00000 0.00000 4.15740 R5 2.06005 0.00001 0.00000 0.00003 0.00003 2.06008 R6 2.72419 0.00005 -0.00005 0.00000 -0.00005 2.72414 R7 2.06036 0.00000 0.00000 0.00001 0.00001 2.06037 R8 2.56138 0.00004 -0.00001 -0.00005 -0.00006 2.56132 R9 2.04962 0.00028 -0.00003 0.00004 0.00001 2.04963 R10 2.04411 0.00000 -0.00001 0.00002 0.00002 2.04413 R11 4.20281 0.01839 0.00000 0.00000 0.00000 4.20281 R12 5.49684 0.00150 -0.00009 0.00059 0.00050 5.49734 R13 2.04504 -0.00002 0.00001 -0.00007 -0.00006 2.04498 R14 2.04592 0.00012 -0.00005 0.00009 0.00004 2.04596 R15 2.56055 0.00000 0.00000 0.00013 0.00013 2.56068 R16 2.04695 0.00000 0.00001 -0.00002 -0.00001 2.04695 R17 2.04596 0.00001 0.00000 0.00001 0.00001 2.04597 A1 1.97678 0.00001 0.00000 0.00012 0.00012 1.97690 A2 2.14657 0.00000 0.00005 -0.00011 -0.00006 2.14650 A3 2.12791 -0.00001 -0.00002 -0.00008 -0.00010 2.12781 A4 2.11114 -0.00007 0.00000 -0.00003 -0.00004 2.11110 A5 2.11996 0.00018 0.00002 0.00006 0.00008 2.12004 A6 2.03958 -0.00009 0.00001 -0.00003 -0.00002 2.03955 A7 2.03913 -0.00010 0.00001 0.00003 0.00003 2.03917 A8 2.12090 0.00030 0.00002 -0.00002 0.00000 2.12090 A9 2.11098 -0.00017 0.00003 -0.00001 0.00002 2.11100 A10 2.14859 0.00011 -0.00010 0.00014 0.00004 2.14862 A11 2.12944 -0.00013 0.00001 -0.00011 -0.00010 2.12935 A12 1.97698 0.00001 0.00004 -0.00013 -0.00009 1.97689 A13 0.90497 0.00391 -0.00006 0.00009 0.00001 0.90498 A14 1.99211 0.00008 -0.00002 0.00032 0.00029 1.99240 A15 2.13408 -0.00002 -0.00003 -0.00013 -0.00016 2.13391 A16 2.12983 -0.00010 0.00004 -0.00030 -0.00026 2.12958 A17 0.83065 0.00459 0.00016 -0.00028 -0.00013 0.83052 A18 2.12779 -0.00001 -0.00003 0.00002 -0.00001 2.12778 A19 2.13204 -0.00001 -0.00003 -0.00004 -0.00007 2.13196 A20 1.99192 0.00001 0.00000 0.00003 0.00003 1.99195 D1 -2.87543 0.00007 0.00002 0.00005 0.00007 -2.87536 D2 0.44080 -0.00005 -0.00014 0.00011 -0.00003 0.44077 D3 -0.02087 0.00005 0.00015 -0.00025 -0.00011 -0.02097 D4 -2.98782 -0.00006 -0.00001 -0.00019 -0.00021 -2.98803 D5 2.97399 0.00024 0.00025 0.00016 0.00041 2.97441 D6 -0.00208 0.00010 -0.00012 0.00020 0.00008 -0.00201 D7 0.00020 0.00013 0.00010 0.00022 0.00032 0.00052 D8 -2.97587 -0.00001 -0.00028 0.00026 -0.00002 -2.97589 D9 -0.42978 0.00029 0.00013 -0.00036 -0.00022 -0.43001 D10 2.98176 0.00032 0.00036 0.00013 0.00048 2.98224 D11 2.88409 0.00014 -0.00026 -0.00032 -0.00058 2.88352 D12 0.01245 0.00017 -0.00003 0.00016 0.00013 0.01258 D13 1.74791 0.00053 0.00002 0.00006 0.00008 1.74799 D14 -1.64241 0.00049 -0.00019 -0.00039 -0.00058 -1.64299 D15 -2.84369 -0.00087 0.00060 -0.00003 0.00057 -2.84312 D16 -1.34099 0.00018 0.00034 -0.00005 0.00028 -1.34071 D17 2.04381 0.00035 0.00039 0.00046 0.00085 2.04466 D18 -2.86925 0.00010 -0.00009 0.00013 0.00005 -2.86920 D19 -0.01012 0.00007 -0.00036 0.00016 -0.00020 -0.01032 D20 0.00941 -0.00007 -0.00014 -0.00036 -0.00051 0.00890 D21 2.86854 -0.00011 -0.00041 -0.00034 -0.00075 2.86779 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-9.031926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0821 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3561 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2 -DE/DX = 0.0214 ! ! R5 R(4,5) 1.0901 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4416 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3554 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0846 -DE/DX = 0.0003 ! ! R10 R(8,10) 1.0817 -DE/DX = 0.0 ! ! R11 R(8,11) 2.224 -DE/DX = 0.0184 ! ! R12 R(9,13) 2.9088 -DE/DX = 0.0015 ! ! R13 R(11,12) 1.0822 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.355 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0832 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9893 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9202 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.9592 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.4648 -DE/DX = 0.0002 ! ! A6 A(5,4,6) 116.8592 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 116.8338 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 121.5186 -DE/DX = 0.0003 ! ! A9 A(7,6,8) 120.9505 -DE/DX = -0.0002 ! ! A10 A(6,8,9) 123.1049 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 122.0081 -DE/DX = -0.0001 ! ! A12 A(9,8,10) 113.2725 -DE/DX = 0.0 ! ! A13 A(8,9,13) 51.8508 -DE/DX = 0.0039 ! ! A14 A(12,11,13) 114.1395 -DE/DX = 0.0001 ! ! A15 A(12,11,14) 122.2735 -DE/DX = 0.0 ! ! A16 A(13,11,14) 122.0305 -DE/DX = -0.0001 ! ! A17 A(9,13,11) 47.5927 -DE/DX = 0.0046 ! ! A18 A(11,14,15) 121.9136 -DE/DX = 0.0 ! ! A19 A(11,14,16) 122.1567 -DE/DX = 0.0 ! ! A20 A(15,14,16) 114.1289 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.7499 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) 25.2561 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.1956 -DE/DX = 0.0001 ! ! D4 D(3,1,4,6) -171.1896 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) 170.3973 -DE/DX = 0.0002 ! ! D6 D(1,4,6,8) -0.1192 -DE/DX = 0.0001 ! ! D7 D(5,4,6,7) 0.0116 -DE/DX = 0.0001 ! ! D8 D(5,4,6,8) -170.5049 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -24.6247 -DE/DX = 0.0003 ! ! D10 D(4,6,8,10) 170.8423 -DE/DX = 0.0003 ! ! D11 D(7,6,8,9) 165.2463 -DE/DX = 0.0001 ! ! D12 D(7,6,8,10) 0.7134 -DE/DX = 0.0002 ! ! D13 D(6,8,9,13) 100.1477 -DE/DX = 0.0005 ! ! D14 D(10,8,9,13) -94.1033 -DE/DX = 0.0005 ! ! D15 D(8,9,13,11) -162.9315 -DE/DX = -0.0009 ! ! D16 D(12,11,13,9) -76.8333 -DE/DX = 0.0002 ! ! D17 D(14,11,13,9) 117.1016 -DE/DX = 0.0004 ! ! D18 D(12,11,14,15) -164.396 -DE/DX = 0.0001 ! ! D19 D(12,11,14,16) -0.5797 -DE/DX = 0.0001 ! ! D20 D(13,11,14,15) 0.539 -DE/DX = -0.0001 ! ! D21 D(13,11,14,16) 164.3553 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369681 -0.862283 0.141038 2 1 0 1.855124 -0.057868 0.683904 3 1 0 2.016822 -1.711913 -0.032853 4 6 0 0.024921 -0.941398 -0.015105 5 1 0 -0.448125 -1.867421 -0.342359 6 6 0 -0.808832 0.233549 0.034959 7 1 0 -1.851713 0.109847 -0.258027 8 6 0 -0.284550 1.466122 0.242471 9 1 0 0.659460 1.630460 0.750623 10 1 0 -0.876002 2.365761 0.138067 11 6 0 1.049314 1.544081 -1.535460 12 1 0 1.403119 2.482590 -1.129070 13 1 0 0.135854 1.626969 -2.110664 14 6 0 1.826170 0.434664 -1.576386 15 1 0 1.573671 -0.418739 -2.193861 16 1 0 2.845888 0.431499 -1.212589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085099 0.000000 3 H 1.082081 1.809903 0.000000 4 C 1.356105 2.149158 2.135808 0.000000 5 H 2.132697 3.103651 2.489164 1.090132 0.000000 6 C 2.440906 2.757302 3.431288 1.441579 2.164845 7 H 3.388462 3.828316 4.281947 2.164690 2.426265 8 C 2.858013 2.663759 3.933449 2.440957 3.388406 9 H 2.662663 2.069907 3.691574 2.757432 3.828384 10 H 3.932350 3.692014 5.002506 3.431097 4.281790 11 C 2.950232 2.853269 3.714215 3.088440 3.912053 12 H 3.578053 3.153587 4.378604 3.855391 4.792558 13 H 3.576153 3.688384 4.359297 3.316652 3.959634 14 C 2.200000 2.313512 2.650780 2.752388 3.463356 15 H 2.385392 2.913927 2.557075 2.723743 3.100710 16 H 2.384400 2.194944 2.583281 3.358075 4.110092 6 7 8 9 10 6 C 0.000000 7 H 1.090296 0.000000 8 C 1.355422 2.132131 0.000000 9 H 2.149283 3.104132 1.084611 0.000000 10 H 2.135760 2.489589 1.081696 1.809292 0.000000 11 C 2.763406 3.479198 2.224030 2.320694 2.680055 12 H 3.362421 4.120990 2.400533 2.193718 2.610303 13 H 2.727224 3.111969 2.395800 2.908804 2.574191 14 C 3.095176 3.920510 2.971075 2.864631 3.737676 15 H 3.327076 3.969901 3.597415 3.702024 4.380894 16 H 3.866851 4.804384 3.603788 3.173669 4.406599 11 12 13 14 15 11 C 0.000000 12 H 1.082188 0.000000 13 H 1.082654 1.817023 0.000000 14 C 1.354985 2.138472 2.136401 0.000000 15 H 2.135674 3.095250 2.501832 1.083202 0.000000 16 H 2.137700 2.509090 3.095153 1.082675 1.817782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334556 1.446408 -0.518115 2 1 0 0.032995 1.026386 -1.448668 3 1 0 -0.156450 2.510049 -0.429550 4 6 0 -1.203932 0.794945 0.293552 5 1 0 -1.741025 1.324751 1.080459 6 6 0 -1.297436 -0.643596 0.295989 7 1 0 -1.898772 -1.096377 1.084741 8 6 0 -0.522505 -1.405416 -0.514123 9 1 0 -0.096687 -1.039445 -1.442091 10 1 0 -0.478813 -2.482049 -0.419148 11 6 0 1.463112 -0.761894 0.253673 12 1 0 1.877527 -1.365804 -0.542997 13 1 0 1.204532 -1.320685 1.144195 14 6 0 1.540556 0.590874 0.251311 15 1 0 1.355501 1.176587 1.143511 16 1 0 2.029758 1.138663 -0.544172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3332208 3.7578121 2.3959900 ********************************************************************** 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) Virtual (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 -- -1.05855 -0.95823 -0.93366 -0.80525 -0.75251 Alpha occ. eigenvalues -- -0.66066 -0.62072 -0.58873 -0.53708 -0.51534 Alpha occ. eigenvalues -- -0.50787 -0.46080 -0.45485 -0.43925 -0.42899 Alpha occ. eigenvalues -- -0.33674 -0.33336 Alpha virt. eigenvalues -- 0.01636 0.03860 0.09207 0.17627 0.19503 Alpha virt. eigenvalues -- 0.20989 0.21551 0.21699 0.21986 0.22163 Alpha virt. eigenvalues -- 0.22886 0.23600 0.23727 0.23867 0.24640 Alpha virt. eigenvalues -- 0.24650 0.24900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281733 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847082 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861823 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862867 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863128 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.285400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861523 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289097 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854394 0.000000 0.000000 0.000000 14 C 0.000000 4.286605 0.000000 0.000000 15 H 0.000000 0.000000 0.854541 0.000000 16 H 0.000000 0.000000 0.000000 0.861515 Mulliken charges: 1 1 C -0.281733 2 H 0.152918 3 H 0.138177 4 C -0.142721 5 H 0.137133 6 C -0.139060 7 H 0.136872 8 C -0.285400 9 H 0.153048 10 H 0.138477 11 C -0.289097 12 H 0.138440 13 H 0.145606 14 C -0.286605 15 H 0.145459 16 H 0.138485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009362 4 C -0.005588 6 C -0.002187 8 C 0.006126 11 C -0.005051 14 C -0.002661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3027 Y= -0.0022 Z= -0.1292 Tot= 0.3292 N-N= 1.435711865817D+02 E-N=-2.451183915357D+02 KE=-2.102326605985D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|KK3015|19-Feb-2018| 0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,1.3696814943,-0.8622830459,0. 1410381266|H,1.8551239062,-0.0578684454,0.6839039208|H,2.0168217235,-1 .7119127259,-0.0328530564|C,0.024921102,-0.9413978556,-0.0151052628|H, -0.4481248744,-1.8674213541,-0.3423588329|C,-0.8088317513,0.2335490537 ,0.0349586483|H,-1.8517132065,0.1098467266,-0.2580272523|C,-0.28454987 61,1.4661218004,0.2424710069|H,0.6594603621,1.6304596914,0.7506233186| H,-0.8760020592,2.3657614315,0.1380672524|C,1.0493142321,1.5440806231, -1.5354596658|H,1.4031194619,2.4825896798,-1.1290697614|H,0.1358544454 ,1.6269694163,-2.1106641282|C,1.826169533,0.4346640233,-1.5763863717|H ,1.5736714411,-0.4187387106,-2.1938605123|H,2.8458882259,0.4314988614, -1.2125892597||Version=EM64W-G09RevD.01|State=1-A|HF=0.1077643|RMSD=2. 168e-009|RMSF=6.052e-003|Dipole=0.1064823,0.0682328,-0.0278738|PG=C01 [X(C6H10)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:25:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3696814943,-0.8622830459,0.1410381266 H,0,1.8551239062,-0.0578684454,0.6839039208 H,0,2.0168217235,-1.7119127259,-0.0328530564 C,0,0.024921102,-0.9413978556,-0.0151052628 H,0,-0.4481248744,-1.8674213541,-0.3423588329 C,0,-0.8088317513,0.2335490537,0.0349586483 H,0,-1.8517132065,0.1098467266,-0.2580272523 C,0,-0.2845498761,1.4661218004,0.2424710069 H,0,0.6594603621,1.6304596914,0.7506233186 H,0,-0.8760020592,2.3657614315,0.1380672524 C,0,1.0493142321,1.5440806231,-1.5354596658 H,0,1.4031194619,2.4825896798,-1.1290697614 H,0,0.1358544454,1.6269694163,-2.1106641282 C,0,1.826169533,0.4346640233,-1.5763863717 H,0,1.5736714411,-0.4187387106,-2.1938605123 H,0,2.8458882259,0.4314988614,-1.2125892597 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0821 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3561 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4416 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3554 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.224 frozen, calculate D2E/DX2 analyt! ! R12 R(9,13) 2.9088 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0822 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.355 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2612 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9893 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9202 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.9592 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.4648 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 116.8592 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 116.8338 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.5186 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.9505 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.1049 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 122.0081 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2725 calculate D2E/DX2 analytically ! ! A13 A(8,9,13) 51.8508 calculate D2E/DX2 analytically ! ! A14 A(12,11,13) 114.1395 calculate D2E/DX2 analytically ! ! A15 A(12,11,14) 122.2735 calculate D2E/DX2 analytically ! ! A16 A(13,11,14) 122.0305 calculate D2E/DX2 analytically ! ! A17 A(9,13,11) 47.5927 calculate D2E/DX2 analytically ! ! A18 A(11,14,15) 121.9136 calculate D2E/DX2 analytically ! ! A19 A(11,14,16) 122.1567 calculate D2E/DX2 analytically ! ! A20 A(15,14,16) 114.1289 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.7499 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 25.2561 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.1956 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -171.1896 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 170.3973 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.1192 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0116 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -170.5049 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -24.6247 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 170.8423 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 165.2463 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.7134 calculate D2E/DX2 analytically ! ! D13 D(6,8,9,13) 100.1477 calculate D2E/DX2 analytically ! ! D14 D(10,8,9,13) -94.1033 calculate D2E/DX2 analytically ! ! D15 D(8,9,13,11) -162.9315 calculate D2E/DX2 analytically ! ! D16 D(12,11,13,9) -76.8333 calculate D2E/DX2 analytically ! ! D17 D(14,11,13,9) 117.1016 calculate D2E/DX2 analytically ! ! D18 D(12,11,14,15) -164.396 calculate D2E/DX2 analytically ! ! D19 D(12,11,14,16) -0.5797 calculate D2E/DX2 analytically ! ! D20 D(13,11,14,15) 0.539 calculate D2E/DX2 analytically ! ! D21 D(13,11,14,16) 164.3553 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369681 -0.862283 0.141038 2 1 0 1.855124 -0.057868 0.683904 3 1 0 2.016822 -1.711913 -0.032853 4 6 0 0.024921 -0.941398 -0.015105 5 1 0 -0.448125 -1.867421 -0.342359 6 6 0 -0.808832 0.233549 0.034959 7 1 0 -1.851713 0.109847 -0.258027 8 6 0 -0.284550 1.466122 0.242471 9 1 0 0.659460 1.630460 0.750623 10 1 0 -0.876002 2.365761 0.138067 11 6 0 1.049314 1.544081 -1.535460 12 1 0 1.403119 2.482590 -1.129070 13 1 0 0.135854 1.626969 -2.110664 14 6 0 1.826170 0.434664 -1.576386 15 1 0 1.573671 -0.418739 -2.193861 16 1 0 2.845888 0.431499 -1.212589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085099 0.000000 3 H 1.082081 1.809903 0.000000 4 C 1.356105 2.149158 2.135808 0.000000 5 H 2.132697 3.103651 2.489164 1.090132 0.000000 6 C 2.440906 2.757302 3.431288 1.441579 2.164845 7 H 3.388462 3.828316 4.281947 2.164690 2.426265 8 C 2.858013 2.663759 3.933449 2.440957 3.388406 9 H 2.662663 2.069907 3.691574 2.757432 3.828384 10 H 3.932350 3.692014 5.002506 3.431097 4.281790 11 C 2.950232 2.853269 3.714215 3.088440 3.912053 12 H 3.578053 3.153587 4.378604 3.855391 4.792558 13 H 3.576153 3.688384 4.359297 3.316652 3.959634 14 C 2.200000 2.313512 2.650780 2.752388 3.463356 15 H 2.385392 2.913927 2.557075 2.723743 3.100710 16 H 2.384400 2.194944 2.583281 3.358075 4.110092 6 7 8 9 10 6 C 0.000000 7 H 1.090296 0.000000 8 C 1.355422 2.132131 0.000000 9 H 2.149283 3.104132 1.084611 0.000000 10 H 2.135760 2.489589 1.081696 1.809292 0.000000 11 C 2.763406 3.479198 2.224030 2.320694 2.680055 12 H 3.362421 4.120990 2.400533 2.193718 2.610303 13 H 2.727224 3.111969 2.395800 2.908804 2.574191 14 C 3.095176 3.920510 2.971075 2.864631 3.737676 15 H 3.327076 3.969901 3.597415 3.702024 4.380894 16 H 3.866851 4.804384 3.603788 3.173669 4.406599 11 12 13 14 15 11 C 0.000000 12 H 1.082188 0.000000 13 H 1.082654 1.817023 0.000000 14 C 1.354985 2.138472 2.136401 0.000000 15 H 2.135674 3.095250 2.501832 1.083202 0.000000 16 H 2.137700 2.509090 3.095153 1.082675 1.817782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334556 1.446408 -0.518115 2 1 0 0.032995 1.026386 -1.448668 3 1 0 -0.156450 2.510049 -0.429550 4 6 0 -1.203932 0.794945 0.293552 5 1 0 -1.741025 1.324751 1.080459 6 6 0 -1.297436 -0.643596 0.295989 7 1 0 -1.898772 -1.096377 1.084741 8 6 0 -0.522505 -1.405416 -0.514123 9 1 0 -0.096687 -1.039445 -1.442091 10 1 0 -0.478813 -2.482049 -0.419148 11 6 0 1.463112 -0.761894 0.253673 12 1 0 1.877527 -1.365804 -0.542997 13 1 0 1.204532 -1.320685 1.144195 14 6 0 1.540556 0.590874 0.251311 15 1 0 1.355501 1.176587 1.143511 16 1 0 2.029758 1.138663 -0.544172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3332208 3.7578121 2.3959900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5711865817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 1\Products (TS)\1-Hexene_Optimise_Freq_Minimise_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107764276856 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.35D-01 Max=3.27D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.21D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.03D-03 Max=4.53D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.11D-03 Max=7.68D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.19D-04 Max=7.81D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.96D-05 Max=1.38D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.20D-06 Max=3.96D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=9.36D-07 Max=7.54D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=1.54D-07 Max=7.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.23D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.18D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.05855 -0.95823 -0.93366 -0.80525 -0.75251 Alpha occ. eigenvalues -- -0.66066 -0.62072 -0.58873 -0.53708 -0.51534 Alpha occ. eigenvalues -- -0.50787 -0.46080 -0.45485 -0.43925 -0.42899 Alpha occ. eigenvalues -- -0.33674 -0.33336 Alpha virt. eigenvalues -- 0.01636 0.03860 0.09207 0.17627 0.19503 Alpha virt. eigenvalues -- 0.20989 0.21551 0.21699 0.21986 0.22163 Alpha virt. eigenvalues -- 0.22886 0.23600 0.23727 0.23867 0.24640 Alpha virt. eigenvalues -- 0.24650 0.24900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281733 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847082 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861823 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142721 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862867 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863128 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.285400 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861523 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.289097 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854394 0.000000 0.000000 0.000000 14 C 0.000000 4.286605 0.000000 0.000000 15 H 0.000000 0.000000 0.854541 0.000000 16 H 0.000000 0.000000 0.000000 0.861515 Mulliken charges: 1 1 C -0.281733 2 H 0.152918 3 H 0.138177 4 C -0.142721 5 H 0.137133 6 C -0.139060 7 H 0.136872 8 C -0.285400 9 H 0.153048 10 H 0.138477 11 C -0.289097 12 H 0.138440 13 H 0.145606 14 C -0.286605 15 H 0.145459 16 H 0.138485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009362 4 C -0.005588 6 C -0.002187 8 C 0.006126 11 C -0.005051 14 C -0.002661 APT charges: 1 1 C -0.277962 2 H 0.135426 3 H 0.170894 4 C -0.182573 5 H 0.153991 6 C -0.171376 7 H 0.152669 8 C -0.286220 9 H 0.136334 10 H 0.170728 11 C -0.303134 12 H 0.156505 13 H 0.143747 14 C -0.298835 15 H 0.143376 16 H 0.156423 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028358 4 C -0.028582 6 C -0.018707 8 C 0.020842 11 C -0.002882 14 C 0.000964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3027 Y= -0.0022 Z= -0.1292 Tot= 0.3292 N-N= 1.435711865817D+02 E-N=-2.451183915344D+02 KE=-2.102326606063D+01 Exact polarizability: 49.980 0.972 66.491 -12.533 0.839 33.732 Approx polarizability: 38.929 0.935 56.616 -12.724 0.829 26.060 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -358.5298 -96.8687 -88.9292 -45.2732 -0.0144 0.0096 Low frequencies --- 0.0443 100.9319 210.1669 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.7883998 4.1430345 3.9416861 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -358.5272 94.8342 208.5361 Red. masses -- 7.4148 2.0363 3.9206 Frc consts -- 0.5616 0.0108 0.1005 IR Inten -- 10.2387 0.2332 0.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.15 0.12 -0.04 0.04 0.07 -0.19 0.15 -0.06 2 1 -0.12 -0.02 -0.13 -0.07 0.11 0.03 -0.01 0.15 0.02 3 1 0.34 -0.15 0.17 -0.04 0.04 0.14 -0.28 0.17 -0.08 4 6 0.01 -0.06 0.01 -0.01 -0.02 0.05 -0.12 0.08 -0.06 5 1 0.00 0.05 -0.07 0.00 -0.08 0.10 -0.25 0.06 -0.13 6 6 0.02 0.06 0.01 0.01 -0.02 -0.05 0.13 0.06 0.06 7 1 0.00 -0.04 -0.07 -0.01 -0.08 -0.10 0.27 0.02 0.14 8 6 0.33 0.11 0.11 0.05 0.04 -0.07 0.20 0.13 0.06 9 1 -0.11 0.04 -0.13 0.08 0.10 -0.03 0.03 0.15 -0.02 10 1 0.36 0.11 0.17 0.05 0.03 -0.14 0.31 0.13 0.08 11 6 -0.36 -0.04 -0.13 -0.06 -0.01 0.18 0.04 -0.21 -0.01 12 1 -0.02 0.03 -0.01 -0.07 -0.27 0.36 0.14 -0.16 -0.01 13 1 0.01 0.03 0.03 -0.15 0.25 0.32 0.16 -0.26 0.00 14 6 -0.36 0.08 -0.13 0.06 -0.02 -0.18 -0.07 -0.21 0.02 15 1 0.01 -0.03 0.03 0.18 0.23 -0.32 -0.20 -0.24 0.00 16 1 -0.01 -0.03 0.00 0.04 -0.28 -0.37 -0.16 -0.14 0.01 4 5 6 A A A Frequencies -- 239.3623 324.6470 340.7601 Red. masses -- 2.8842 2.7124 1.8840 Frc consts -- 0.0974 0.1684 0.1289 IR Inten -- 0.7100 0.8369 0.7223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.16 0.00 0.23 0.03 -0.05 0.02 -0.06 2 1 -0.17 -0.14 -0.17 0.05 0.48 -0.05 -0.29 0.05 -0.17 3 1 -0.06 -0.03 -0.32 -0.10 0.23 0.28 0.06 0.00 -0.03 4 6 0.16 -0.01 0.09 0.11 -0.01 -0.06 0.11 0.01 0.10 5 1 0.36 0.01 0.21 0.11 -0.11 0.04 0.41 -0.04 0.34 6 6 0.16 -0.01 0.09 0.12 -0.01 -0.05 -0.10 0.02 -0.10 7 1 0.37 -0.05 0.22 0.16 0.10 0.06 -0.40 0.02 -0.33 8 6 -0.05 0.05 -0.17 -0.03 -0.23 0.03 0.05 0.00 0.06 9 1 -0.16 0.16 -0.18 -0.03 -0.48 -0.06 0.30 -0.01 0.17 10 1 -0.06 0.04 -0.32 -0.13 -0.22 0.28 -0.08 0.00 0.03 11 6 -0.11 0.01 0.09 -0.10 0.01 0.00 0.10 -0.03 0.02 12 1 -0.09 0.00 0.11 -0.12 0.01 -0.02 0.18 0.01 0.03 13 1 -0.16 0.01 0.07 -0.06 0.01 0.01 0.15 -0.06 0.01 14 6 -0.11 0.01 0.08 -0.08 0.01 0.00 -0.11 -0.02 -0.02 15 1 -0.15 0.01 0.07 -0.04 0.00 0.01 -0.17 -0.05 -0.01 16 1 -0.08 0.01 0.10 -0.10 0.00 -0.02 -0.18 0.03 -0.03 7 8 9 A A A Frequencies -- 467.1210 578.0866 579.7358 Red. masses -- 3.4727 2.2874 1.0809 Frc consts -- 0.4464 0.4504 0.2140 IR Inten -- 5.0015 1.5293 1.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 -0.10 -0.04 -0.08 0.05 -0.01 0.00 0.02 2 1 -0.10 -0.03 -0.05 -0.18 -0.45 0.14 0.04 -0.05 0.06 3 1 -0.15 0.02 -0.15 0.17 -0.11 -0.27 -0.04 0.01 -0.06 4 6 0.05 -0.02 0.05 -0.11 0.13 0.13 0.00 0.02 0.04 5 1 0.21 -0.07 0.20 -0.16 0.06 0.11 -0.05 0.01 0.00 6 6 -0.05 -0.02 -0.05 0.12 0.12 -0.14 0.02 0.01 0.00 7 1 -0.22 -0.05 -0.20 0.18 0.04 -0.11 -0.01 0.00 -0.02 8 6 0.15 0.01 0.09 0.03 -0.08 -0.06 0.00 -0.02 0.01 9 1 0.11 -0.03 0.05 0.09 -0.46 -0.16 0.07 -0.06 0.02 10 1 0.18 0.01 0.15 -0.16 -0.08 0.28 -0.08 -0.03 0.01 11 6 -0.26 0.03 -0.10 0.00 0.00 0.01 0.00 0.00 -0.04 12 1 -0.32 0.03 -0.16 -0.12 0.02 -0.06 0.44 -0.05 0.23 13 1 -0.32 0.02 -0.12 0.12 -0.01 0.03 -0.48 0.05 -0.14 14 6 0.25 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.04 15 1 0.31 -0.02 0.11 0.13 0.00 0.04 -0.46 0.00 -0.13 16 1 0.31 0.00 0.15 -0.11 0.00 -0.06 0.43 0.00 0.23 10 11 12 A A A Frequencies -- 656.8198 771.2022 845.1323 Red. masses -- 1.1268 1.2455 1.0455 Frc consts -- 0.2864 0.4364 0.4400 IR Inten -- 24.8155 0.1101 12.8225 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 2 1 0.29 -0.13 0.18 -0.35 0.14 -0.21 -0.01 0.00 -0.01 3 1 -0.32 0.09 -0.28 0.42 -0.12 0.36 0.00 0.00 0.00 4 6 0.05 0.00 0.03 -0.08 0.02 -0.05 0.00 0.00 0.00 5 1 -0.27 0.05 -0.23 0.04 0.00 0.04 -0.02 0.00 -0.02 6 6 0.05 -0.01 0.04 0.08 0.01 0.05 0.00 0.00 0.00 7 1 -0.27 -0.02 -0.22 -0.01 0.01 -0.02 -0.03 0.00 -0.02 8 6 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 9 1 0.32 0.10 0.20 0.35 0.08 0.20 -0.01 0.01 -0.01 10 1 -0.35 -0.06 -0.31 -0.42 -0.06 -0.34 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.02 0.00 -0.04 12 1 -0.10 0.01 -0.06 -0.03 0.01 -0.02 -0.19 -0.41 0.21 13 1 0.06 -0.02 0.00 -0.05 -0.02 -0.03 0.00 0.42 0.26 14 6 -0.03 0.00 -0.01 0.02 0.00 0.01 0.02 0.00 -0.04 15 1 0.06 0.01 0.00 0.05 -0.02 0.03 -0.06 -0.42 0.26 16 1 -0.09 0.00 -0.06 0.03 0.01 0.02 -0.12 0.43 0.22 13 14 15 A A A Frequencies -- 911.8084 942.6586 945.5987 Red. masses -- 1.3271 1.2059 1.0395 Frc consts -- 0.6501 0.6313 0.5476 IR Inten -- 3.1927 29.8478 0.3357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.02 0.03 0.01 0.04 0.00 0.00 0.00 2 1 -0.18 -0.34 0.11 0.22 -0.14 0.17 -0.05 -0.01 -0.02 3 1 0.48 0.01 -0.26 -0.15 0.05 -0.22 -0.01 0.01 -0.03 4 6 0.01 0.06 0.00 -0.05 0.02 -0.06 0.01 0.00 0.00 5 1 -0.11 -0.04 -0.02 0.42 -0.11 0.36 -0.06 0.02 -0.06 6 6 0.00 -0.06 0.00 -0.06 -0.01 -0.06 -0.02 0.00 0.00 7 1 -0.11 0.06 -0.02 0.43 0.05 0.36 0.08 0.01 0.08 8 6 -0.01 -0.10 0.02 0.03 -0.01 0.04 0.00 0.00 0.00 9 1 -0.13 0.36 0.11 0.23 0.11 0.17 0.06 -0.01 0.03 10 1 0.47 -0.07 -0.27 -0.15 -0.03 -0.22 0.00 0.00 0.02 11 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 12 1 -0.06 0.01 -0.03 -0.05 -0.02 -0.01 0.45 -0.03 0.23 13 1 -0.08 0.00 -0.03 0.01 0.02 0.01 -0.44 0.03 -0.14 14 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 15 1 -0.08 0.01 -0.03 -0.02 -0.01 0.00 0.45 -0.04 0.15 16 1 -0.07 0.00 -0.04 -0.01 0.02 0.00 -0.46 0.04 -0.23 16 17 18 A A A Frequencies -- 981.5465 1008.0243 1043.5001 Red. masses -- 1.4548 1.0875 1.5399 Frc consts -- 0.8258 0.6511 0.9880 IR Inten -- 0.1625 5.8685 12.1472 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.03 -0.02 0.03 0.10 0.05 2 1 0.15 0.01 0.07 0.39 -0.02 0.15 -0.35 -0.26 0.02 3 1 -0.20 0.03 -0.07 0.21 -0.09 0.27 0.20 0.07 -0.43 4 6 -0.11 0.03 -0.08 0.02 0.01 0.01 0.01 -0.06 -0.08 5 1 0.48 -0.05 0.39 0.04 0.05 0.00 -0.01 -0.22 0.04 6 6 0.11 0.02 0.08 0.02 -0.01 0.01 -0.01 -0.06 0.08 7 1 -0.49 0.01 -0.39 0.03 -0.05 -0.01 -0.03 -0.22 -0.04 8 6 -0.03 -0.02 -0.03 -0.02 0.04 -0.02 -0.02 0.10 -0.05 9 1 -0.16 0.02 -0.07 0.39 -0.03 0.15 0.31 -0.31 -0.01 10 1 0.19 0.00 0.07 0.24 0.06 0.27 -0.18 0.10 0.43 11 6 0.01 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 12 1 0.07 -0.02 0.04 -0.29 0.00 -0.14 -0.05 0.00 -0.03 13 1 -0.09 0.01 -0.02 -0.29 0.01 -0.09 0.00 -0.02 -0.01 14 6 -0.01 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 15 1 0.10 0.00 0.03 -0.28 0.02 -0.09 0.01 -0.02 0.01 16 1 -0.06 -0.01 -0.04 -0.28 0.03 -0.14 0.06 -0.01 0.03 19 20 21 A A A Frequencies -- 1049.9274 1089.1531 1098.4860 Red. masses -- 1.1821 1.3217 1.2103 Frc consts -- 0.7678 0.9238 0.8604 IR Inten -- 6.0629 15.2109 175.3259 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.05 0.03 -0.02 -0.07 0.03 -0.05 2 1 -0.25 0.16 -0.18 0.25 -0.14 0.16 0.37 -0.08 0.17 3 1 -0.30 0.05 -0.08 0.25 -0.04 0.06 0.27 -0.05 0.15 4 6 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 0.01 0.02 5 1 -0.06 0.05 -0.05 0.02 -0.08 0.05 0.04 0.04 0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.02 7 1 0.07 0.04 0.05 -0.05 -0.06 -0.06 0.02 -0.07 0.00 8 6 -0.03 -0.02 -0.01 0.08 0.03 0.05 -0.04 -0.01 -0.03 9 1 0.25 0.12 0.17 -0.42 -0.11 -0.23 0.21 -0.01 0.08 10 1 0.29 0.01 0.07 -0.36 -0.01 -0.12 0.13 0.01 0.10 11 6 0.07 -0.01 0.04 0.10 0.00 0.02 -0.03 0.00 -0.02 12 1 -0.32 0.00 -0.17 -0.31 -0.05 -0.14 0.27 0.00 0.13 13 1 -0.35 -0.05 -0.12 -0.43 0.02 -0.11 0.31 0.03 0.10 14 6 -0.07 0.00 -0.03 -0.07 0.01 -0.01 -0.07 0.01 -0.03 15 1 0.35 -0.09 0.12 0.22 0.01 0.04 0.47 -0.07 0.14 16 1 0.32 -0.04 0.17 0.12 -0.05 0.05 0.38 -0.08 0.19 22 23 24 A A A Frequencies -- 1132.1016 1162.6029 1255.3844 Red. masses -- 1.5361 1.4163 1.1418 Frc consts -- 1.1599 1.1279 1.0602 IR Inten -- 0.3484 3.4714 0.7511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 0.03 -0.02 -0.04 0.01 0.05 2 1 0.06 -0.04 0.04 0.03 0.22 -0.10 -0.12 -0.19 0.10 3 1 0.03 -0.01 0.02 0.00 0.06 -0.12 -0.03 0.00 0.07 4 6 0.00 0.00 0.00 -0.05 0.10 0.05 0.01 -0.04 -0.02 5 1 0.02 0.00 0.01 0.20 0.59 -0.12 0.28 0.55 -0.22 6 6 0.00 0.00 0.00 -0.07 -0.09 0.05 -0.01 -0.04 0.02 7 1 -0.02 0.00 -0.01 0.12 -0.61 -0.12 -0.20 0.58 0.21 8 6 0.01 0.00 0.00 0.04 -0.03 -0.02 0.04 0.01 -0.05 9 1 -0.06 -0.03 -0.04 0.00 -0.22 -0.10 0.09 -0.20 -0.10 10 1 -0.02 0.00 -0.02 -0.01 -0.06 -0.11 0.03 -0.01 -0.07 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.44 -0.14 -0.02 0.00 -0.01 -0.03 0.00 -0.02 13 1 -0.03 -0.44 -0.18 -0.02 0.00 0.00 -0.01 0.01 0.01 14 6 0.05 0.00 -0.15 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.01 -0.44 0.18 -0.03 0.00 0.00 0.01 0.01 0.00 16 1 -0.11 0.46 0.14 -0.03 0.00 -0.02 0.03 0.00 0.02 25 26 27 A A A Frequencies -- 1298.1006 1317.1520 1329.0195 Red. masses -- 1.2241 1.0199 1.1088 Frc consts -- 1.2153 1.0426 1.1539 IR Inten -- 2.2993 0.1493 2.5467 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.03 0.00 0.00 0.01 -0.02 -0.01 0.02 2 1 0.17 0.40 -0.14 -0.02 -0.03 0.01 0.11 0.27 -0.06 3 1 0.13 -0.01 -0.24 -0.03 0.00 0.00 0.17 -0.02 -0.26 4 6 -0.03 0.07 0.04 0.00 -0.01 -0.01 -0.02 -0.02 0.02 5 1 -0.22 -0.35 0.18 0.02 0.03 -0.02 0.04 0.11 -0.03 6 6 -0.04 -0.07 0.04 0.01 0.01 -0.01 0.01 -0.02 -0.02 7 1 -0.18 0.38 0.18 0.02 -0.04 -0.02 -0.02 0.12 0.03 8 6 0.03 0.02 -0.03 0.00 0.00 0.01 0.02 -0.01 -0.02 9 1 0.12 -0.41 -0.14 -0.02 0.03 0.01 -0.07 0.28 0.06 10 1 0.13 -0.01 -0.24 -0.02 0.00 0.01 -0.17 0.00 0.26 11 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.00 12 1 0.00 0.05 -0.03 0.11 0.41 -0.23 -0.09 -0.30 0.22 13 1 -0.01 0.05 0.03 -0.08 0.43 0.23 0.08 -0.33 -0.21 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.05 0.00 15 1 -0.02 -0.05 0.03 -0.13 -0.43 0.24 -0.11 -0.30 0.21 16 1 0.00 -0.05 -0.03 0.07 -0.44 -0.24 0.05 -0.30 -0.21 28 29 30 A A A Frequencies -- 1330.9678 1367.0265 1579.8461 Red. masses -- 1.0983 1.7251 6.6984 Frc consts -- 1.1463 1.8994 9.8503 IR Inten -- 27.0815 21.3128 0.6406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.07 0.02 -0.07 -0.09 -0.14 0.16 2 1 0.12 0.34 -0.08 -0.12 -0.32 0.02 -0.19 0.14 -0.02 3 1 0.22 -0.03 -0.32 -0.32 0.06 0.43 -0.09 -0.10 -0.05 4 6 -0.02 -0.02 0.02 -0.01 0.15 0.02 0.14 0.19 -0.13 5 1 0.04 0.12 -0.04 -0.13 -0.17 0.12 0.04 0.03 -0.13 6 6 0.02 -0.02 -0.02 -0.03 -0.14 0.02 0.11 -0.20 -0.12 7 1 -0.02 0.12 0.03 -0.10 0.18 0.12 0.04 -0.04 -0.13 8 6 0.02 -0.02 -0.03 0.07 -0.03 -0.07 -0.07 0.15 0.15 9 1 -0.08 0.35 0.08 -0.07 0.33 0.02 -0.20 -0.11 -0.02 10 1 -0.22 0.00 0.32 -0.33 -0.02 0.43 -0.07 0.11 -0.04 11 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.03 0.37 -0.02 12 1 0.08 0.25 -0.18 0.01 0.02 -0.01 0.07 0.03 0.27 13 1 -0.07 0.26 0.17 0.00 0.02 0.01 0.21 0.01 -0.15 14 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.08 -0.36 -0.02 15 1 0.09 0.24 -0.17 0.00 -0.01 0.01 0.22 -0.04 -0.15 16 1 -0.05 0.25 0.17 0.01 -0.02 -0.01 0.07 -0.04 0.27 31 32 33 A A A Frequencies -- 1677.3790 1694.8547 2706.2110 Red. masses -- 8.6470 7.7903 1.0855 Frc consts -- 14.3343 13.1847 4.6838 IR Inten -- 2.0425 0.0753 0.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.15 -0.17 -0.22 -0.17 0.22 0.00 0.01 0.01 2 1 0.09 -0.13 -0.07 -0.09 0.14 0.11 0.05 -0.05 -0.13 3 1 0.02 0.13 0.00 0.00 -0.18 -0.07 -0.02 -0.08 0.00 4 6 -0.19 -0.26 0.16 0.25 0.19 -0.25 0.00 0.00 0.00 5 1 -0.06 -0.01 0.12 -0.05 -0.32 -0.03 -0.02 0.02 0.03 6 6 -0.13 0.27 0.14 -0.24 0.25 0.26 0.00 0.00 0.00 7 1 -0.06 0.04 0.12 0.01 -0.32 0.04 0.02 0.01 -0.02 8 6 0.13 -0.15 -0.15 0.20 -0.22 -0.23 0.00 0.01 -0.01 9 1 0.09 0.10 -0.06 0.12 0.14 -0.12 -0.04 -0.03 0.09 10 1 0.01 -0.11 -0.01 -0.02 -0.19 0.07 0.01 -0.06 0.00 11 6 0.03 0.40 0.00 0.01 0.02 0.00 -0.02 0.00 0.05 12 1 -0.08 0.04 0.19 -0.03 -0.01 -0.01 0.18 -0.29 -0.34 13 1 0.09 0.03 -0.19 0.00 0.00 -0.01 0.10 0.26 -0.37 14 6 -0.02 -0.40 0.00 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.09 -0.04 -0.19 0.00 -0.01 0.00 -0.07 0.29 0.39 16 1 -0.09 -0.03 0.19 0.03 -0.02 0.02 -0.23 -0.28 0.36 34 35 36 A A A Frequencies -- 2710.3955 2712.7515 2738.7210 Red. masses -- 1.0887 1.0877 1.1064 Frc consts -- 4.7121 4.7159 4.8895 IR Inten -- 19.3279 16.9968 81.6297 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.04 -0.01 0.04 0.03 0.00 0.00 0.00 2 1 -0.23 0.21 0.56 0.15 -0.15 -0.37 0.00 0.00 0.02 3 1 0.09 0.42 0.01 -0.06 -0.30 -0.01 0.01 0.05 0.00 4 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.11 -0.10 -0.15 -0.09 0.09 0.13 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.08 0.06 -0.10 0.14 0.10 -0.18 0.02 0.01 -0.02 8 6 0.01 0.03 -0.03 0.02 0.05 -0.04 0.00 0.00 0.00 9 1 -0.19 -0.13 0.41 -0.25 -0.18 0.54 -0.01 0.00 0.02 10 1 0.03 -0.31 0.01 0.04 -0.44 0.01 0.00 -0.04 0.00 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 -0.06 12 1 0.03 -0.05 -0.06 -0.03 0.05 0.06 -0.19 0.31 0.36 13 1 0.01 0.03 -0.04 -0.02 -0.05 0.08 -0.11 -0.28 0.39 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.06 15 1 0.00 0.01 0.02 0.01 -0.06 -0.08 -0.07 0.28 0.37 16 1 0.00 0.01 -0.01 0.05 0.06 -0.08 -0.22 -0.28 0.35 37 38 39 A A A Frequencies -- 2751.4402 2760.8789 2766.5930 Red. masses -- 1.0745 1.0779 1.0504 Frc consts -- 4.7928 4.8410 4.7368 IR Inten -- 43.8006 139.1772 39.8310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.02 0.02 2 1 0.05 -0.04 -0.12 -0.04 0.03 0.10 0.11 -0.12 -0.27 3 1 -0.03 -0.16 -0.01 0.03 0.15 0.01 0.07 0.40 0.03 4 6 -0.02 0.03 0.03 0.03 -0.02 -0.04 -0.01 0.00 0.01 5 1 0.33 -0.32 -0.48 -0.33 0.32 0.47 0.10 -0.09 -0.14 6 6 0.03 0.02 -0.04 0.03 0.02 -0.04 -0.01 0.00 0.01 7 1 -0.38 -0.28 0.49 -0.36 -0.27 0.46 0.10 0.07 -0.12 8 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 0.01 9 1 -0.06 -0.04 0.13 -0.05 -0.03 0.10 0.04 0.03 -0.09 10 1 0.01 -0.16 0.01 0.01 -0.14 0.01 0.01 -0.12 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 12 1 0.01 -0.01 -0.01 -0.05 0.08 0.10 -0.12 0.16 0.23 13 1 -0.01 -0.02 0.03 0.03 0.06 -0.10 0.08 0.18 -0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.01 15 1 0.00 -0.02 -0.03 0.02 -0.07 -0.11 0.08 -0.26 -0.41 16 1 -0.01 -0.01 0.01 -0.07 -0.07 0.11 -0.20 -0.22 0.32 40 41 42 A A A Frequencies -- 2768.1832 2776.0869 2778.5020 Red. masses -- 1.0529 1.0522 1.0536 Frc consts -- 4.7536 4.7776 4.7923 IR Inten -- 44.9821 38.9548 157.1624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 2 1 0.11 -0.13 -0.27 0.12 -0.14 -0.30 -0.04 0.04 0.10 3 1 0.08 0.44 0.03 0.09 0.51 0.04 -0.02 -0.12 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.02 -0.02 0.02 0.02 -0.03 0.03 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.03 0.06 -0.03 -0.02 0.03 0.02 0.01 -0.03 8 6 0.02 -0.03 -0.03 -0.01 0.03 0.02 -0.01 0.02 0.01 9 1 -0.17 -0.15 0.36 0.13 0.11 -0.28 0.09 0.08 -0.19 10 1 -0.03 0.56 -0.05 0.02 -0.48 0.04 0.01 -0.28 0.03 11 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 12 1 0.11 -0.16 -0.21 0.06 -0.09 -0.12 0.19 -0.28 -0.37 13 1 -0.08 -0.17 0.26 -0.03 -0.07 0.12 -0.12 -0.26 0.42 14 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 15 1 0.01 -0.03 -0.04 -0.05 0.17 0.27 0.07 -0.22 -0.33 16 1 -0.02 -0.02 0.03 0.15 0.17 -0.25 -0.17 -0.20 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 416.48955 480.26382 753.23404 X 0.99924 0.02550 -0.02933 Y -0.02545 0.99967 0.00207 Z 0.02937 -0.00133 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20796 0.18035 0.11499 Rotational constants (GHZ): 4.33322 3.75781 2.39599 1 imaginary frequencies ignored. Zero-point vibrational energy 339686.4 (Joules/Mol) 81.18701 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.45 300.04 344.39 467.09 490.28 (Kelvin) 672.08 831.74 834.11 945.02 1109.59 1215.96 1311.89 1356.27 1360.50 1412.22 1450.32 1501.36 1510.61 1567.05 1580.47 1628.84 1672.72 1806.22 1867.67 1895.09 1912.16 1914.96 1966.84 2273.04 2413.37 2438.51 3893.63 3899.65 3903.04 3940.40 3958.70 3972.28 3980.51 3982.79 3994.16 3997.64 Zero-point correction= 0.129380 (Hartree/Particle) Thermal correction to Energy= 0.136090 Thermal correction to Enthalpy= 0.137034 Thermal correction to Gibbs Free Energy= 0.099420 Sum of electronic and zero-point Energies= 0.237144 Sum of electronic and thermal Energies= 0.243854 Sum of electronic and thermal Enthalpies= 0.244798 Sum of electronic and thermal Free Energies= 0.207184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.398 25.246 79.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.513 Vibrational 83.620 19.285 13.523 Vibration 1 0.603 1.953 3.558 Vibration 2 0.642 1.828 2.056 Vibration 3 0.657 1.780 1.808 Vibration 4 0.709 1.626 1.287 Vibration 5 0.720 1.594 1.209 Vibration 6 0.824 1.323 0.746 Vibration 7 0.935 1.079 0.489 Vibration 8 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.186250D-45 -45.729904 -105.296994 Total V=0 0.603276D+14 13.780516 31.730810 Vib (Bot) 0.458612D-58 -58.338554 -134.329486 Vib (Bot) 1 0.216617D+01 0.335693 0.772963 Vib (Bot) 2 0.952988D+00 -0.020913 -0.048153 Vib (Bot) 3 0.819418D+00 -0.086494 -0.199161 Vib (Bot) 4 0.577420D+00 -0.238508 -0.549186 Vib (Bot) 5 0.544652D+00 -0.263881 -0.607608 Vib (Bot) 6 0.361968D+00 -0.441330 -1.016200 Vib (Bot) 7 0.264102D+00 -0.578228 -1.331418 Vib (Bot) 8 0.262917D+00 -0.580181 -1.335916 Vib (V=0) 0.148547D+02 1.171865 2.698319 Vib (V=0) 1 0.272313D+01 0.435069 1.001782 Vib (V=0) 2 0.157619D+01 0.197609 0.455011 Vib (V=0) 3 0.145992D+01 0.164329 0.378382 Vib (V=0) 4 0.126382D+01 0.101684 0.234135 Vib (V=0) 5 0.123936D+01 0.093196 0.214591 Vib (V=0) 6 0.111727D+01 0.048158 0.110887 Vib (V=0) 7 0.106546D+01 0.027539 0.063411 Vib (V=0) 8 0.106491D+01 0.027314 0.062892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.138948D+06 5.142853 11.841858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004441217 -0.012752219 0.016905711 2 1 -0.000005555 -0.000003571 0.000008155 3 1 -0.000016728 0.000002130 0.000004155 4 6 -0.000025761 0.000025829 0.000011853 5 1 -0.000004304 -0.000009519 -0.000005476 6 6 0.000014689 0.000040636 -0.000014225 7 1 -0.000006624 -0.000001617 0.000010780 8 6 -0.012199910 -0.000755617 0.016216233 9 1 0.000003875 0.000009726 0.000024813 10 1 -0.000011545 -0.000009161 0.000023948 11 6 0.012144140 0.000780437 -0.016199484 12 1 0.000016316 -0.000025030 0.000002993 13 1 -0.000009077 -0.000007666 -0.000053537 14 6 0.004528379 0.012676763 -0.016907003 15 1 0.000002807 0.000012266 -0.000014641 16 1 0.000010516 0.000016613 -0.000014274 ------------------------------------------------------------------- Cartesian Forces: Max 0.016907003 RMS 0.006052028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021436853 RMS 0.003802356 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00745 0.00992 0.01321 0.02043 0.02544 Eigenvalues --- 0.02860 0.03092 0.03304 0.03907 0.04736 Eigenvalues --- 0.04965 0.05461 0.08241 0.08563 0.09047 Eigenvalues --- 0.09217 0.10434 0.10530 0.10789 0.11040 Eigenvalues --- 0.11281 0.11476 0.14657 0.18915 0.23846 Eigenvalues --- 0.26047 0.26591 0.26774 0.26898 0.27569 Eigenvalues --- 0.27639 0.27906 0.28062 0.28192 0.32687 Eigenvalues --- 0.45065 0.49575 0.69262 0.72908 0.77183 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 60.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042451 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 R2 2.04484 -0.00001 0.00000 -0.00005 -0.00005 2.04479 R3 2.56267 0.00000 0.00000 0.00008 0.00008 2.56275 R4 4.15740 0.02144 0.00000 0.00000 0.00000 4.15740 R5 2.06005 0.00001 0.00000 0.00005 0.00005 2.06010 R6 2.72419 0.00005 0.00000 -0.00007 -0.00007 2.72412 R7 2.06036 0.00000 0.00000 0.00002 0.00002 2.06038 R8 2.56138 0.00004 0.00000 -0.00005 -0.00005 2.56132 R9 2.04962 0.00028 0.00000 0.00005 0.00005 2.04967 R10 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R11 4.20281 0.01839 0.00000 0.00000 0.00000 4.20281 R12 5.49684 0.00150 0.00000 0.00111 0.00111 5.49795 R13 2.04504 -0.00002 0.00000 -0.00007 -0.00007 2.04497 R14 2.04592 0.00012 0.00000 0.00010 0.00010 2.04602 R15 2.56055 0.00000 0.00000 0.00017 0.00017 2.56072 R16 2.04695 0.00000 0.00000 -0.00004 -0.00004 2.04691 R17 2.04596 0.00001 0.00000 0.00001 0.00001 2.04597 A1 1.97678 0.00001 0.00000 0.00012 0.00012 1.97690 A2 2.14657 0.00000 0.00000 -0.00002 -0.00002 2.14655 A3 2.12791 -0.00001 0.00000 -0.00014 -0.00014 2.12777 A4 2.11114 -0.00007 0.00000 -0.00007 -0.00007 2.11107 A5 2.11996 0.00018 0.00000 0.00006 0.00006 2.12002 A6 2.03958 -0.00009 0.00000 0.00001 0.00001 2.03959 A7 2.03913 -0.00010 0.00000 0.00005 0.00005 2.03918 A8 2.12090 0.00030 0.00000 -0.00003 -0.00003 2.12087 A9 2.11098 -0.00017 0.00000 0.00003 0.00003 2.11101 A10 2.14859 0.00011 0.00000 0.00009 0.00009 2.14868 A11 2.12944 -0.00013 0.00000 -0.00012 -0.00012 2.12932 A12 1.97698 0.00001 0.00000 -0.00011 -0.00011 1.97686 A13 0.90497 0.00391 0.00000 -0.00002 -0.00002 0.90494 A14 1.99211 0.00008 0.00000 0.00037 0.00037 1.99248 A15 2.13408 -0.00002 0.00000 -0.00026 -0.00026 2.13382 A16 2.12983 -0.00010 0.00000 -0.00024 -0.00024 2.12959 A17 0.83065 0.00459 0.00000 -0.00031 -0.00031 0.83034 A18 2.12779 -0.00001 0.00000 -0.00006 -0.00006 2.12774 A19 2.13204 -0.00001 0.00000 -0.00012 -0.00012 2.13192 A20 1.99192 0.00001 0.00000 0.00007 0.00007 1.99200 D1 -2.87543 0.00007 0.00000 0.00002 0.00002 -2.87540 D2 0.44080 -0.00005 0.00000 0.00005 0.00005 0.44086 D3 -0.02087 0.00005 0.00000 -0.00016 -0.00016 -0.02103 D4 -2.98782 -0.00006 0.00000 -0.00013 -0.00013 -2.98795 D5 2.97399 0.00024 0.00000 0.00026 0.00026 2.97426 D6 -0.00208 0.00010 0.00000 -0.00006 -0.00006 -0.00214 D7 0.00020 0.00013 0.00000 0.00030 0.00030 0.00050 D8 -2.97587 -0.00001 0.00000 -0.00002 -0.00002 -2.97589 D9 -0.42978 0.00029 0.00000 -0.00016 -0.00016 -0.42994 D10 2.98176 0.00032 0.00000 0.00052 0.00052 2.98229 D11 2.88409 0.00014 0.00000 -0.00049 -0.00049 2.88360 D12 0.01245 0.00017 0.00000 0.00019 0.00019 0.01264 D13 1.74791 0.00053 0.00000 0.00010 0.00010 1.74800 D14 -1.64241 0.00049 0.00000 -0.00054 -0.00054 -1.64295 D15 -2.84369 -0.00087 0.00000 0.00058 0.00058 -2.84311 D16 -1.34099 0.00018 0.00000 0.00026 0.00026 -1.34073 D17 2.04381 0.00035 0.00000 0.00087 0.00087 2.04468 D18 -2.86925 0.00010 0.00000 0.00002 0.00002 -2.86923 D19 -0.01012 0.00007 0.00000 -0.00042 -0.00042 -0.01054 D20 0.00941 -0.00007 0.00000 -0.00055 -0.00055 0.00885 D21 2.86854 -0.00011 0.00000 -0.00099 -0.00099 2.86755 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.016983D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0821 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3561 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2 -DE/DX = 0.0214 ! ! R5 R(4,5) 1.0901 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4416 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3554 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0846 -DE/DX = 0.0003 ! ! R10 R(8,10) 1.0817 -DE/DX = 0.0 ! ! R11 R(8,11) 2.224 -DE/DX = 0.0184 ! ! R12 R(9,13) 2.9088 -DE/DX = 0.0015 ! ! R13 R(11,12) 1.0822 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0827 -DE/DX = 0.0001 ! ! R15 R(11,14) 1.355 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0832 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2612 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9893 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9202 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.9592 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 121.4648 -DE/DX = 0.0002 ! ! A6 A(5,4,6) 116.8592 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 116.8338 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 121.5186 -DE/DX = 0.0003 ! ! A9 A(7,6,8) 120.9505 -DE/DX = -0.0002 ! ! A10 A(6,8,9) 123.1049 -DE/DX = 0.0001 ! ! A11 A(6,8,10) 122.0081 -DE/DX = -0.0001 ! ! A12 A(9,8,10) 113.2725 -DE/DX = 0.0 ! ! A13 A(8,9,13) 51.8508 -DE/DX = 0.0039 ! ! A14 A(12,11,13) 114.1395 -DE/DX = 0.0001 ! ! A15 A(12,11,14) 122.2735 -DE/DX = 0.0 ! ! A16 A(13,11,14) 122.0305 -DE/DX = -0.0001 ! ! A17 A(9,13,11) 47.5927 -DE/DX = 0.0046 ! ! A18 A(11,14,15) 121.9136 -DE/DX = 0.0 ! ! A19 A(11,14,16) 122.1567 -DE/DX = 0.0 ! ! A20 A(15,14,16) 114.1289 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.7499 -DE/DX = 0.0001 ! ! D2 D(2,1,4,6) 25.2561 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.1956 -DE/DX = 0.0001 ! ! D4 D(3,1,4,6) -171.1896 -DE/DX = -0.0001 ! ! D5 D(1,4,6,7) 170.3973 -DE/DX = 0.0002 ! ! D6 D(1,4,6,8) -0.1192 -DE/DX = 0.0001 ! ! D7 D(5,4,6,7) 0.0116 -DE/DX = 0.0001 ! ! D8 D(5,4,6,8) -170.5049 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -24.6247 -DE/DX = 0.0003 ! ! D10 D(4,6,8,10) 170.8423 -DE/DX = 0.0003 ! ! D11 D(7,6,8,9) 165.2463 -DE/DX = 0.0001 ! ! D12 D(7,6,8,10) 0.7134 -DE/DX = 0.0002 ! ! D13 D(6,8,9,13) 100.1477 -DE/DX = 0.0005 ! ! D14 D(10,8,9,13) -94.1033 -DE/DX = 0.0005 ! ! D15 D(8,9,13,11) -162.9315 -DE/DX = -0.0009 ! ! D16 D(12,11,13,9) -76.8333 -DE/DX = 0.0002 ! ! D17 D(14,11,13,9) 117.1016 -DE/DX = 0.0004 ! ! D18 D(12,11,14,15) -164.396 -DE/DX = 0.0001 ! ! D19 D(12,11,14,16) -0.5797 -DE/DX = 0.0001 ! ! D20 D(13,11,14,15) 0.539 -DE/DX = -0.0001 ! ! D21 D(13,11,14,16) 164.3553 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|KK3015|19-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.3696814943,-0.8622830459,0.1410381266|H,1.855 1239062,-0.0578684454,0.6839039208|H,2.0168217235,-1.7119127259,-0.032 8530564|C,0.024921102,-0.9413978556,-0.0151052628|H,-0.4481248744,-1.8 674213541,-0.3423588329|C,-0.8088317513,0.2335490537,0.0349586483|H,-1 .8517132065,0.1098467266,-0.2580272523|C,-0.2845498761,1.4661218004,0. 2424710069|H,0.6594603621,1.6304596914,0.7506233186|H,-0.8760020592,2. 3657614315,0.1380672524|C,1.0493142321,1.5440806231,-1.5354596658|H,1. 4031194619,2.4825896798,-1.1290697614|H,0.1358544454,1.6269694163,-2.1 106641282|C,1.826169533,0.4346640233,-1.5763863717|H,1.5736714411,-0.4 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 16:25:15 2018.