Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9736. 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. 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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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\allyl_opt_ lh2313.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- allyl_opt_lh2313 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.98624 2.75229 0. H -2.05624 2.75229 0. C -0.28794 1.53726 0. H -0.82111 0.60956 0. H 0.78206 1.53726 0. C -0.28794 3.96733 0. H -0.7889 4.87652 0.25944 H 0.74974 3.9859 -0.26033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 16.297 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -163.703 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -163.703 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 16.297 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986239 2.752294 0.000000 2 1 0 -2.056239 2.752294 0.000000 3 6 0 -0.287944 1.537260 0.000000 4 1 0 -0.821107 0.609555 0.000000 5 1 0 0.782056 1.537260 0.000000 6 6 0 -0.287944 3.967327 0.000000 7 1 0 -0.788900 4.876522 0.259436 8 1 0 0.749738 3.985901 -0.260330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 2.473232 1.070000 0.000000 5 H 2.145501 3.087430 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 3.399837 2.655207 7 H 2.149092 2.487127 3.386581 4.274968 3.699443 8 H 2.145501 3.076209 2.672152 3.732966 2.462652 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 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 -0.001219 0.485262 -0.025349 2 1 0 -0.003899 1.553797 -0.081252 3 6 0 -1.214464 -0.214626 0.020652 4 1 0 -2.143474 0.315862 0.000063 5 1 0 -1.211784 -1.283161 0.076555 6 6 0 1.215523 -0.209528 0.001617 7 1 0 2.125434 0.306209 0.227396 8 1 0 1.234687 -1.259356 -0.204280 --------------------------------------------------------------------- Rotational constants (GHZ): 51.0108694 10.5844864 8.8017243 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9585384225 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.15D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.818829890 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9974 S= 0.6169 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9974, after 0.7606 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17233 -11.17191 -11.16570 -1.06996 -0.94041 Alpha occ. eigenvalues -- -0.75890 -0.65671 -0.59950 -0.53618 -0.52039 Alpha occ. eigenvalues -- -0.45144 -0.33627 Alpha virt. eigenvalues -- 0.22300 0.28603 0.30821 0.33134 0.38270 Alpha virt. eigenvalues -- 0.38844 0.52272 0.56785 0.89569 0.90556 Alpha virt. eigenvalues -- 0.94513 1.00464 1.01856 1.07567 1.12081 Alpha virt. eigenvalues -- 1.12581 1.31313 1.34745 1.38637 1.40382 Alpha virt. eigenvalues -- 1.56555 1.60227 1.72724 1.83586 2.05437 Beta occ. eigenvalues -- -11.18144 -11.15261 -11.15165 -1.05523 -0.86340 Beta occ. eigenvalues -- -0.75113 -0.64615 -0.58876 -0.52509 -0.51561 Beta occ. eigenvalues -- -0.40094 Beta virt. eigenvalues -- 0.13434 0.25684 0.29565 0.31583 0.35208 Beta virt. eigenvalues -- 0.38991 0.39296 0.52411 0.57385 0.90199 Beta virt. eigenvalues -- 0.91055 1.00728 1.02787 1.08238 1.10444 Beta virt. eigenvalues -- 1.11438 1.13092 1.31778 1.35844 1.38825 Beta virt. eigenvalues -- 1.41055 1.57076 1.60447 1.73915 1.87530 Beta virt. eigenvalues -- 2.05025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328278 0.398097 0.386431 -0.046779 -0.052025 0.376222 2 H 0.398097 0.435259 -0.032880 -0.000799 0.001614 -0.032928 3 C 0.386431 -0.032880 5.354886 0.387952 0.394240 -0.101597 4 H -0.046779 -0.000799 0.387952 0.464299 -0.018229 0.002623 5 H -0.052025 0.001614 0.394240 -0.018229 0.460706 0.001442 6 C 0.376222 -0.032928 -0.101597 0.002623 0.001442 5.364879 7 H -0.047683 -0.000901 0.002604 -0.000049 0.000036 0.387694 8 H -0.052425 0.001656 0.000933 0.000035 0.001666 0.393649 7 8 1 C -0.047683 -0.052425 2 H -0.000901 0.001656 3 C 0.002604 0.000933 4 H -0.000049 0.000035 5 H 0.000036 0.001666 6 C 0.387694 0.393649 7 H 0.465633 -0.018515 8 H -0.018515 0.461894 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.917146 0.016179 -0.005192 0.003049 0.002846 -0.008004 2 H 0.016179 0.054612 -0.004382 0.000286 0.000007 -0.004618 3 C -0.005192 -0.004382 1.160009 -0.018758 -0.019203 -0.033739 4 H 0.003049 0.000286 -0.018758 -0.073306 0.002322 0.000063 5 H 0.002846 0.000007 -0.019203 0.002322 -0.071950 0.000309 6 C -0.008004 -0.004618 -0.033739 0.000063 0.000309 1.199373 7 H 0.003765 0.000193 -0.000030 0.000006 -0.000016 -0.019073 8 H 0.003466 0.000001 0.000224 -0.000014 0.000000 -0.020101 7 8 1 C 0.003765 0.003466 2 H 0.000193 0.000001 3 C -0.000030 0.000224 4 H 0.000006 -0.000014 5 H -0.000016 0.000000 6 C -0.019073 -0.020101 7 H -0.079384 0.002692 8 H 0.002692 -0.076767 Mulliken charges and spin densities: 1 2 1 C -0.290115 -0.901037 2 H 0.230882 0.062277 3 C -0.392569 1.078928 4 H 0.210947 -0.086351 5 H 0.210551 -0.085684 6 C -0.391984 1.114211 7 H 0.211181 -0.091847 8 H 0.211106 -0.090498 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.059233 -0.838760 3 C 0.028929 0.906894 6 C 0.030304 0.931866 Electronic spatial extent (au): = 177.7924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0054 Y= 0.0367 Z= -0.0068 Tot= 0.0377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0857 YY= -17.5693 ZZ= -22.2826 XY= -0.0283 XZ= 0.2017 YZ= 0.1369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2268 YY= 1.7432 ZZ= -2.9701 XY= -0.0283 XZ= 0.2017 YZ= 0.1369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2253 YYY= -0.2676 ZZZ= -0.0057 XYY= -0.0550 XXY= 1.0288 XXZ= 0.7326 XZZ= 0.1850 YZZ= -0.0170 YYZ= -0.4057 XYZ= 0.5973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.0262 YYYY= -46.3860 ZZZZ= -23.7716 XXXY= -0.3438 XXXZ= 1.9674 YYYX= 0.0478 YYYZ= 0.1039 ZZZX= 0.2240 ZZZY= 0.1447 XXYY= -34.8199 XXZZ= -34.6790 YYZZ= -13.4164 XXYZ= 0.6382 YYXZ= -0.3835 ZZXY= -0.0195 N-N= 6.495853842248D+01 E-N=-3.989160052664D+02 KE= 1.155729873034D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.17008 -191.20636 -68.22718 -63.77958 2 H(1) 0.01644 73.49429 26.22459 24.51506 3 C(13) 0.18848 211.88645 75.60635 70.67771 4 H(1) -0.02161 -96.57235 -34.45942 -32.21307 5 H(1) -0.02155 -96.32460 -34.37101 -32.13043 6 C(13) 0.19219 216.06029 77.09568 72.06996 7 H(1) -0.02327 -104.01293 -37.11440 -34.69498 8 H(1) -0.02302 -102.90640 -36.71956 -34.32588 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.261877 0.234024 -0.495902 2 Atom 0.043557 -0.039874 -0.003683 3 Atom -0.358939 -0.363898 0.722838 4 Atom 0.033786 -0.024179 -0.009606 5 Atom -0.054223 0.066333 -0.012110 6 Atom -0.354769 -0.340364 0.695133 7 Atom 0.031846 -0.025631 -0.006215 8 Atom -0.056306 0.066180 -0.009874 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000093 -0.003495 -0.036077 2 Atom -0.000244 -0.000754 0.001813 3 Atom -0.010817 0.038591 0.062924 4 Atom -0.062671 0.003753 0.001521 5 Atom -0.003875 0.001936 -0.001634 6 Atom 0.042454 -0.149758 -0.204689 7 Atom 0.063251 0.017493 0.005578 8 Atom 0.003207 -0.007327 0.016136 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4977 -66.786 -23.831 -22.277 0.0046 0.0492 0.9988 1 C(13) Bbb 0.2358 31.642 11.291 10.555 -0.0102 0.9987 -0.0492 Bcc 0.2619 35.144 12.540 11.723 0.9999 0.0099 -0.0051 Baa -0.0400 -21.323 -7.609 -7.113 0.0025 0.9988 -0.0498 2 H(1) Bbb -0.0036 -1.923 -0.686 -0.642 0.0162 0.0498 0.9986 Bcc 0.0436 23.247 8.295 7.754 0.9999 -0.0033 -0.0161 Baa -0.3774 -50.645 -18.071 -16.893 0.6042 0.7940 -0.0666 3 C(13) Bbb -0.3504 -47.018 -16.777 -15.684 0.7960 -0.6052 0.0069 Bcc 0.7278 97.663 34.848 32.577 0.0349 0.0572 0.9978 Baa -0.0644 -34.384 -12.269 -11.469 0.5385 0.8405 -0.0602 4 H(1) Bbb -0.0095 -5.054 -1.804 -1.686 0.0088 0.0658 0.9978 Bcc 0.0739 39.439 14.073 13.155 0.8426 -0.5379 0.0281 Baa -0.0544 -29.042 -10.363 -9.687 0.9985 0.0314 -0.0445 5 H(1) Bbb -0.0121 -6.436 -2.297 -2.147 0.0438 0.0230 0.9988 Bcc 0.0665 35.478 12.660 11.834 -0.0324 0.9992 -0.0216 Baa -0.3915 -52.538 -18.747 -17.525 -0.6616 0.7482 0.0498 6 C(13) Bbb -0.3643 -48.880 -17.442 -16.305 0.7370 0.6366 0.2272 Bcc 0.7558 101.418 36.189 33.829 -0.1383 -0.1870 0.9726 Baa -0.0668 -35.619 -12.710 -11.881 -0.5484 0.8322 0.0818 7 H(1) Bbb -0.0096 -5.140 -1.834 -1.715 -0.1321 -0.1828 0.9742 Bcc 0.0764 40.759 14.544 13.596 0.8257 0.5234 0.2102 Baa -0.0577 -30.786 -10.985 -10.269 0.9849 -0.0472 0.1668 8 H(1) Bbb -0.0118 -6.287 -2.243 -2.097 -0.1728 -0.1928 0.9659 Bcc 0.0695 37.074 13.229 12.366 0.0135 0.9801 0.1980 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024029646 -0.005817648 -0.001374795 2 1 -0.002695296 -0.000232122 0.005585939 3 6 -0.017298719 0.010485258 -0.004019475 4 1 0.002757014 -0.003632742 -0.000033916 5 1 0.001988765 -0.003096891 -0.000245332 6 6 -0.013743968 -0.004834908 -0.000184340 7 1 0.001384339 0.004642951 -0.005399234 8 1 0.003578218 0.002486103 0.005671152 ------------------------------------------------------------------- Cartesian Forces: Max 0.024029646 RMS 0.007712291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014266997 RMS 0.005023309 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 RFO step: Lambda=-5.89790099D-03 EMin= 2.07023645D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09217082 RMS(Int)= 0.00562120 Iteration 2 RMS(Cart)= 0.00607776 RMS(Int)= 0.00002798 Iteration 3 RMS(Cart)= 0.00002754 RMS(Int)= 0.00001349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00270 0.00000 0.00713 0.00713 2.02913 R2 2.64826 -0.00951 0.00000 -0.02069 -0.02069 2.62758 R3 2.64826 -0.00239 0.00000 -0.00519 -0.00519 2.64307 R4 2.02201 0.00178 0.00000 0.00470 0.00470 2.02670 R5 2.02201 0.00199 0.00000 0.00526 0.00526 2.02727 R6 2.02201 0.00199 0.00000 0.00526 0.00526 2.02726 R7 2.02201 0.00213 0.00000 0.00564 0.00564 2.02765 A1 2.09241 -0.00737 0.00000 -0.03299 -0.03299 2.05942 A2 2.09241 -0.00690 0.00000 -0.03016 -0.03016 2.06225 A3 2.09836 0.01427 0.00000 0.06316 0.06316 2.16151 A4 2.09836 0.00357 0.00000 0.02155 0.02154 2.11989 A5 2.09241 0.00134 0.00000 0.00810 0.00809 2.10050 A6 2.09241 -0.00492 0.00000 -0.02965 -0.02966 2.06276 A7 2.09836 0.00356 0.00000 0.02146 0.02142 2.11978 A8 2.09241 0.00157 0.00000 0.00948 0.00945 2.10186 A9 2.09241 -0.00513 0.00000 -0.03094 -0.03098 2.06144 D1 0.00000 0.00002 0.00000 0.00063 0.00063 0.00063 D2 3.14159 -0.00023 0.00000 -0.00857 -0.00857 3.13303 D3 3.14159 0.00004 0.00000 0.00160 0.00160 -3.14000 D4 0.00000 -0.00020 0.00000 -0.00760 -0.00760 -0.00760 D5 0.28444 -0.00479 0.00000 -0.17996 -0.17996 0.10448 D6 -2.85716 -0.00522 0.00000 -0.19612 -0.19612 -3.05328 D7 -2.85716 -0.00481 0.00000 -0.18093 -0.18093 -3.03808 D8 0.28444 -0.00524 0.00000 -0.19709 -0.19709 0.08735 Item Value Threshold Converged? Maximum Force 0.014267 0.000450 NO RMS Force 0.005023 0.000300 NO Maximum Displacement 0.249390 0.001800 NO RMS Displacement 0.092540 0.001200 NO Predicted change in Energy=-3.397429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951812 2.749224 0.022007 2 1 0 -2.024472 2.746763 0.070784 3 6 0 -0.297430 1.523022 -0.017671 4 1 0 -0.840134 0.598134 -0.001035 5 1 0 0.773033 1.481472 -0.074643 6 6 0 -0.294881 3.983821 0.000977 7 1 0 -0.830062 4.904931 0.127465 8 1 0 0.769182 4.031046 -0.128778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073771 0.000000 3 C 1.390454 2.118499 0.000000 4 H 2.154111 2.454470 1.072485 0.000000 5 H 2.142808 3.073783 1.072783 1.840655 0.000000 6 C 1.398653 2.127598 2.460871 3.429313 2.721748 7 H 2.161716 2.467290 3.426670 4.308726 3.785608 8 H 2.151191 3.081187 2.727671 3.793561 2.550151 6 7 8 6 C 0.000000 7 H 1.072782 0.000000 8 H 1.072985 1.840358 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 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 -0.003845 0.455800 -0.008778 2 1 0 -0.008549 1.529352 -0.029931 3 6 0 -1.228709 -0.202063 0.008116 4 1 0 -2.154762 0.338846 -0.000161 5 1 0 -1.268112 -1.274039 0.021446 6 6 0 1.232143 -0.198802 -0.000951 7 1 0 2.153214 0.345200 0.079988 8 1 0 1.280680 -1.268968 -0.061666 --------------------------------------------------------------------- Rotational constants (GHZ): 54.2268454 10.3193428 8.6734532 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8915590392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\allyl_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001715 0.000174 0.000055 Ang= 0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9925 S= 0.6147 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.822579897 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9817 S= 0.6098 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9817, after 0.7595 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005054298 0.003095145 -0.000574261 2 1 -0.001065174 0.000467101 0.002143201 3 6 -0.002307009 0.004206669 -0.001723300 4 1 0.000723623 0.000050110 0.000004221 5 1 0.000799465 -0.001695551 0.000135397 6 6 -0.004344166 -0.007021203 0.000434122 7 1 0.000313530 -0.000229308 -0.002235286 8 1 0.000825434 0.001127037 0.001815907 ------------------------------------------------------------------- Cartesian Forces: Max 0.007021203 RMS 0.002501686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006910884 RMS 0.001825324 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.75D-03 DEPred=-3.40D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1699D+00 Trust test= 1.10D+00 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01774 0.02070 0.02070 0.02071 0.02100 Eigenvalues --- 0.15356 0.16000 0.16000 0.16000 0.16327 Eigenvalues --- 0.22374 0.37036 0.37230 0.37230 0.37230 Eigenvalues --- 0.37350 0.44207 0.46727 RFO step: Lambda=-4.33265201D-04 EMin= 1.77442706D-02 Quartic linear search produced a step of 0.35004. Iteration 1 RMS(Cart)= 0.04459565 RMS(Int)= 0.00147503 Iteration 2 RMS(Cart)= 0.00151420 RMS(Int)= 0.00002239 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00002234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 0.00116 0.00249 0.00207 0.00457 2.03370 R2 2.62758 -0.00258 -0.00724 -0.00152 -0.00877 2.61881 R3 2.64307 -0.00691 -0.00182 -0.01896 -0.02078 2.62230 R4 2.02670 -0.00041 0.00164 -0.00288 -0.00123 2.02547 R5 2.02727 0.00086 0.00184 0.00153 0.00337 2.03064 R6 2.02726 -0.00062 0.00184 -0.00379 -0.00195 2.02531 R7 2.02765 0.00065 0.00197 0.00067 0.00264 2.03029 A1 2.05942 0.00011 -0.01155 0.01178 0.00023 2.05965 A2 2.06225 -0.00087 -0.01056 0.00265 -0.00791 2.05434 A3 2.16151 0.00076 0.02211 -0.01443 0.00768 2.16919 A4 2.11989 -0.00032 0.00754 -0.00920 -0.00169 2.11820 A5 2.10050 0.00184 0.00283 0.01305 0.01585 2.11635 A6 2.06276 -0.00153 -0.01038 -0.00373 -0.01414 2.04862 A7 2.11978 -0.00033 0.00750 -0.00922 -0.00177 2.11800 A8 2.10186 0.00137 0.00331 0.00873 0.01198 2.11384 A9 2.06144 -0.00104 -0.01084 0.00080 -0.01010 2.05134 D1 0.00063 0.00000 0.00022 -0.00055 -0.00032 0.00031 D2 3.13303 0.00020 -0.00300 0.01615 0.01315 -3.13701 D3 -3.14000 -0.00007 0.00056 -0.00509 -0.00453 3.13866 D4 -0.00760 0.00013 -0.00266 0.01161 0.00894 0.00134 D5 0.10448 -0.00190 -0.06299 -0.04963 -0.11262 -0.00814 D6 -3.05328 -0.00164 -0.06865 -0.02644 -0.09509 3.13482 D7 -3.03808 -0.00184 -0.06333 -0.04508 -0.10841 3.13669 D8 0.08735 -0.00157 -0.06899 -0.02189 -0.09089 -0.00354 Item Value Threshold Converged? Maximum Force 0.006911 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.136693 0.001800 NO RMS Displacement 0.044609 0.001200 NO Predicted change in Energy=-5.095642D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943430 2.751106 0.032952 2 1 0 -2.016751 2.752575 0.111445 3 6 0 -0.297289 1.526843 -0.031595 4 1 0 -0.844093 0.605367 -0.004929 5 1 0 0.772845 1.464420 -0.106493 6 6 0 -0.296791 3.978611 0.006760 7 1 0 -0.844504 4.898563 0.055130 8 1 0 0.773436 4.040926 -0.064164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076189 0.000000 3 C 1.385815 2.116466 0.000000 4 H 2.148370 2.449320 1.071832 0.000000 5 H 2.149559 3.080371 1.074566 1.833788 0.000000 6 C 1.387659 2.114803 2.452068 3.417375 2.734612 7 H 2.149849 2.445936 3.416938 4.293616 3.799379 8 H 2.149580 3.078284 2.732787 3.797759 2.576854 6 7 8 6 C 0.000000 7 H 1.071747 0.000000 8 H 1.074382 1.835076 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 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 -0.000656 0.449555 -0.000153 2 1 0 0.001981 1.525735 0.003165 3 6 0 -1.225744 -0.198244 -0.000807 4 1 0 -2.146720 0.350044 0.001613 5 1 0 -1.289274 -1.270931 0.000165 6 6 0 1.226324 -0.198610 0.000219 7 1 0 2.146892 0.350189 -0.003765 8 1 0 1.287579 -1.271240 0.003265 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8278176 10.3749132 8.7240936 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0811911634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\allyl_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000079 0.000027 0.001228 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9790 S= 0.6086 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823028686 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9728 S= 0.6058 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9728, after 0.7588 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001450005 0.001351866 0.000395315 2 1 0.000402146 -0.000358798 -0.000297096 3 6 0.001102234 -0.002009695 0.000119202 4 1 -0.000108545 -0.000391875 -0.000056603 5 1 -0.000457085 0.000230935 -0.000065718 6 6 0.000849200 0.000630488 -0.000143156 7 1 -0.000006329 0.000443562 0.000141745 8 1 -0.000331616 0.000103518 -0.000093689 ------------------------------------------------------------------- Cartesian Forces: Max 0.002009695 RMS 0.000696828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167931 RMS 0.000574693 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.49D-04 DEPred=-5.10D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 8.4853D-01 6.2490D-01 Trust test= 8.81D-01 RLast= 2.08D-01 DXMaxT set to 6.25D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01879 0.02070 0.02070 0.02088 0.02095 Eigenvalues --- 0.15261 0.16000 0.16000 0.16030 0.16395 Eigenvalues --- 0.22121 0.37163 0.37230 0.37230 0.37237 Eigenvalues --- 0.37438 0.46155 0.47207 RFO step: Lambda=-1.35342959D-05 EMin= 1.87943390D-02 Quartic linear search produced a step of -0.09162. Iteration 1 RMS(Cart)= 0.00293432 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03370 -0.00042 -0.00042 -0.00068 -0.00110 2.03260 R2 2.61881 0.00217 0.00080 0.00374 0.00454 2.62335 R3 2.62230 0.00128 0.00190 0.00076 0.00266 2.62496 R4 2.02547 0.00039 0.00011 0.00082 0.00093 2.02640 R5 2.03064 -0.00046 -0.00031 -0.00088 -0.00119 2.02945 R6 2.02531 0.00039 0.00018 0.00075 0.00093 2.02623 R7 2.03029 -0.00032 -0.00024 -0.00059 -0.00083 2.02946 A1 2.05965 -0.00051 -0.00002 -0.00243 -0.00245 2.05720 A2 2.05434 0.00023 0.00072 0.00103 0.00176 2.05610 A3 2.16919 0.00028 -0.00070 0.00141 0.00070 2.16989 A4 2.11820 0.00029 0.00015 0.00135 0.00150 2.11970 A5 2.11635 -0.00035 -0.00145 -0.00062 -0.00207 2.11428 A6 2.04862 0.00006 0.00130 -0.00071 0.00058 2.04920 A7 2.11800 0.00021 0.00016 0.00088 0.00105 2.11905 A8 2.11384 0.00002 -0.00110 0.00112 0.00002 2.11386 A9 2.05134 -0.00023 0.00092 -0.00200 -0.00107 2.05027 D1 0.00031 0.00000 0.00003 -0.00017 -0.00014 0.00017 D2 -3.13701 -0.00014 -0.00121 -0.00497 -0.00617 3.14001 D3 3.13866 0.00010 0.00042 0.00419 0.00460 -3.13993 D4 0.00134 -0.00003 -0.00082 -0.00060 -0.00142 -0.00008 D5 -0.00814 0.00017 0.01032 -0.00261 0.00771 -0.00043 D6 3.13482 0.00016 0.00871 -0.00156 0.00715 -3.14121 D7 3.13669 0.00006 0.00993 -0.00695 0.00298 3.13967 D8 -0.00354 0.00005 0.00833 -0.00591 0.00242 -0.00112 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.005438 0.001800 NO RMS Displacement 0.002933 0.001200 NO Predicted change in Energy=-1.154633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943771 2.751634 0.034436 2 1 0 -2.016794 2.751322 0.108931 3 6 0 -0.297369 1.524755 -0.029431 4 1 0 -0.843952 0.602490 -0.005907 5 1 0 0.772096 1.463822 -0.106086 6 6 0 -0.296523 3.980379 0.006788 7 1 0 -0.843338 4.901320 0.057321 8 1 0 0.773074 4.042689 -0.066946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075606 0.000000 3 C 1.388218 2.116609 0.000000 4 H 2.151840 2.450761 1.072324 0.000000 5 H 2.149978 3.079253 1.073939 1.833996 0.000000 6 C 1.389068 2.116683 2.455892 3.421985 2.736375 7 H 2.152152 2.449930 3.421521 4.299296 3.801673 8 H 2.150501 3.079274 2.736284 3.801772 2.579164 6 7 8 6 C 0.000000 7 H 1.072237 0.000000 8 H 1.073944 1.834523 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 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 -0.000315 0.449909 0.000436 2 1 0 0.000118 1.525515 -0.000339 3 6 0 -1.227790 -0.198515 0.000080 4 1 0 -2.149788 0.349022 -0.001085 5 1 0 -1.289493 -1.270680 -0.000644 6 6 0 1.228102 -0.198551 0.000006 7 1 0 2.149508 0.349812 -0.001451 8 1 0 1.289670 -1.270729 0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8209124 10.3445103 8.7024005 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0211606947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\allyl_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000109 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9733 S= 0.6060 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823039586 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063647 0.000484702 -0.000093499 2 1 0.000017567 -0.000056600 0.000038168 3 6 0.000131595 -0.000182565 -0.000049377 4 1 -0.000047522 0.000080653 0.000038448 5 1 0.000031685 0.000049721 0.000033321 6 6 -0.000074010 -0.000399541 -0.000000900 7 1 -0.000003354 0.000003965 0.000033463 8 1 0.000007687 0.000019665 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484702 RMS 0.000142495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365647 RMS 0.000092096 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.09D-05 DEPred=-1.15D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 1.0510D+00 4.6291D-02 Trust test= 9.44D-01 RLast= 1.54D-02 DXMaxT set to 6.25D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01870 0.02070 0.02070 0.02096 0.02247 Eigenvalues --- 0.15303 0.15398 0.16000 0.16022 0.16464 Eigenvalues --- 0.22594 0.37008 0.37210 0.37230 0.37236 Eigenvalues --- 0.37349 0.42596 0.52589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.66793862D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95632 0.04368 Iteration 1 RMS(Cart)= 0.00095192 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 -0.00001 0.00005 -0.00014 -0.00009 2.03251 R2 2.62335 0.00010 -0.00020 0.00058 0.00038 2.62373 R3 2.62496 -0.00037 -0.00012 -0.00046 -0.00058 2.62438 R4 2.02640 -0.00004 -0.00004 -0.00002 -0.00007 2.02633 R5 2.02945 0.00003 0.00005 -0.00004 0.00002 2.02947 R6 2.02623 0.00001 -0.00004 0.00011 0.00007 2.02630 R7 2.02946 0.00001 0.00004 -0.00005 -0.00001 2.02945 A1 2.05720 0.00001 0.00011 -0.00032 -0.00021 2.05699 A2 2.05610 0.00012 -0.00008 0.00074 0.00066 2.05676 A3 2.16989 -0.00013 -0.00003 -0.00042 -0.00045 2.16944 A4 2.11970 -0.00008 -0.00007 -0.00030 -0.00037 2.11933 A5 2.11428 -0.00001 0.00009 -0.00030 -0.00021 2.11407 A6 2.04920 0.00009 -0.00003 0.00061 0.00058 2.04978 A7 2.11905 -0.00002 -0.00005 0.00003 -0.00001 2.11904 A8 2.11386 0.00003 0.00000 0.00013 0.00013 2.11399 A9 2.05027 -0.00001 0.00005 -0.00016 -0.00011 2.05016 D1 0.00017 0.00000 0.00001 -0.00021 -0.00020 -0.00004 D2 3.14001 0.00005 0.00027 0.00193 0.00220 -3.14098 D3 -3.13993 -0.00005 -0.00020 -0.00207 -0.00227 3.14099 D4 -0.00008 0.00001 0.00006 0.00006 0.00013 0.00004 D5 -0.00043 0.00000 -0.00034 0.00083 0.00050 0.00007 D6 -3.14121 -0.00003 -0.00031 -0.00067 -0.00099 3.14098 D7 3.13967 0.00005 -0.00013 0.00270 0.00257 -3.14095 D8 -0.00112 0.00002 -0.00011 0.00119 0.00108 -0.00004 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.002623 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-4.586235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944060 2.751827 0.033301 2 1 0 -2.016972 2.751090 0.108718 3 6 0 -0.297313 1.524874 -0.030032 4 1 0 -0.843952 0.602722 -0.004998 5 1 0 0.772266 1.464336 -0.105541 6 6 0 -0.296564 3.980109 0.006323 7 1 0 -0.843022 4.901200 0.058709 8 1 0 0.773039 4.042254 -0.067373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151776 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834297 0.000000 6 C 1.388760 2.116785 2.455504 3.421477 2.735694 7 H 2.151896 2.450231 3.421294 4.298950 3.801074 8 H 2.150294 3.079331 2.735736 3.801175 2.578200 6 7 8 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 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 -0.000129 0.450092 -0.000145 2 1 0 -0.000079 1.525652 0.000236 3 6 0 -1.227687 -0.198606 -0.000044 4 1 0 -2.149534 0.349118 0.000430 5 1 0 -1.289007 -1.270802 0.000158 6 6 0 1.227817 -0.198601 -0.000049 7 1 0 2.149416 0.349510 0.000453 8 1 0 1.289193 -1.270785 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8008309 10.3477785 8.7042054 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0245908521 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\allyl_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. 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(UHF) = -115.823040037 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032658 0.000175040 0.000038600 2 1 -0.000011262 -0.000005058 -0.000022029 3 6 0.000039840 -0.000064830 0.000013530 4 1 -0.000011351 0.000030543 -0.000010974 5 1 0.000009929 0.000009899 -0.000013705 6 6 -0.000080848 -0.000147220 0.000022298 7 1 0.000012375 -0.000006308 -0.000014050 8 1 0.000008660 0.000007934 -0.000013670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175040 RMS 0.000054312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156551 RMS 0.000036038 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.51D-07 DEPred=-4.59D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 4.56D-03 DXMaxT set to 6.25D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01853 0.02068 0.02071 0.02092 0.03204 Eigenvalues --- 0.13580 0.15327 0.16000 0.16079 0.16421 Eigenvalues --- 0.22220 0.35328 0.37184 0.37232 0.37239 Eigenvalues --- 0.37341 0.38223 0.49084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.12111967D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98049 0.01778 0.00173 Iteration 1 RMS(Cart)= 0.00027730 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00001 0.00000 0.00000 0.00000 2.03252 R2 2.62373 0.00004 -0.00002 0.00020 0.00018 2.62392 R3 2.62438 -0.00016 0.00001 -0.00043 -0.00042 2.62396 R4 2.02633 -0.00002 0.00000 -0.00005 -0.00005 2.02628 R5 2.02947 0.00001 0.00000 0.00002 0.00002 2.02949 R6 2.02630 -0.00001 0.00000 -0.00001 -0.00001 2.02629 R7 2.02945 0.00001 0.00000 0.00002 0.00002 2.02947 A1 2.05699 0.00001 0.00001 -0.00006 -0.00006 2.05693 A2 2.05676 0.00002 -0.00002 0.00022 0.00021 2.05697 A3 2.16944 -0.00002 0.00001 -0.00016 -0.00015 2.16929 A4 2.11933 -0.00003 0.00000 -0.00020 -0.00020 2.11914 A5 2.11407 0.00000 0.00001 -0.00004 -0.00004 2.11403 A6 2.04978 0.00002 -0.00001 0.00025 0.00024 2.05002 A7 2.11904 0.00001 0.00000 0.00006 0.00006 2.11910 A8 2.11399 0.00000 0.00000 0.00006 0.00005 2.11404 A9 2.05016 -0.00001 0.00000 -0.00011 -0.00011 2.05005 D1 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D2 -3.14098 -0.00002 -0.00003 -0.00066 -0.00069 3.14152 D3 3.14099 0.00002 0.00004 0.00058 0.00062 -3.14158 D4 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D5 0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00006 D6 3.14098 0.00002 0.00001 0.00078 0.00079 -3.14142 D7 -3.14095 -0.00002 -0.00006 -0.00058 -0.00064 -3.14159 D8 -0.00004 0.00000 -0.00003 0.00018 0.00016 0.00012 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-7.608589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3888 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.0723 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8567 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8437 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.2996 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.4289 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1273 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4438 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.4119 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.1226 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4654 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0352 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -180.0348 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.004 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0349 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9632 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944060 2.751827 0.033301 2 1 0 -2.016972 2.751090 0.108718 3 6 0 -0.297313 1.524874 -0.030032 4 1 0 -0.843952 0.602722 -0.004998 5 1 0 0.772266 1.464336 -0.105541 6 6 0 -0.296564 3.980109 0.006323 7 1 0 -0.843022 4.901200 0.058709 8 1 0 0.773039 4.042254 -0.067373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388420 2.116622 0.000000 4 H 2.151776 2.450386 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834297 0.000000 6 C 1.388760 2.116785 2.455504 3.421477 2.735694 7 H 2.151896 2.450231 3.421294 4.298950 3.801074 8 H 2.150294 3.079331 2.735736 3.801175 2.578200 6 7 8 6 C 0.000000 7 H 1.072273 0.000000 8 H 1.073938 1.834486 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 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 -0.000129 0.450092 -0.000145 2 1 0 -0.000079 1.525652 0.000236 3 6 0 -1.227687 -0.198606 -0.000044 4 1 0 -2.149534 0.349118 0.000430 5 1 0 -1.289007 -1.270802 0.000158 6 6 0 1.227817 -0.198601 -0.000049 7 1 0 2.149416 0.349510 0.000453 8 1 0 1.289193 -1.270785 0.000148 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8008309 10.3477785 8.7042054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17297 -11.17270 -11.16515 -1.07192 -0.94487 Alpha occ. eigenvalues -- -0.75875 -0.65681 -0.60320 -0.54001 -0.50761 Alpha occ. eigenvalues -- -0.46074 -0.33666 Alpha virt. eigenvalues -- 0.23152 0.28172 0.30868 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39116 0.53007 0.58430 0.87934 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02662 1.08342 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30905 1.34490 1.38286 1.41028 Alpha virt. eigenvalues -- 1.56111 1.60756 1.73847 1.82608 2.07170 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05741 -0.86916 Beta occ. eigenvalues -- -0.74874 -0.64756 -0.59270 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13005 0.27090 0.28822 0.31854 0.34897 Beta virt. eigenvalues -- 0.38796 0.39226 0.53163 0.59057 0.88559 Beta virt. eigenvalues -- 0.90776 1.00469 1.03557 1.09276 1.10780 Beta virt. eigenvalues -- 1.11226 1.13332 1.31474 1.35480 1.38391 Beta virt. eigenvalues -- 1.41725 1.56670 1.61111 1.74685 1.86432 Beta virt. eigenvalues -- 2.06954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309688 0.398681 0.387046 -0.045903 -0.051651 0.386918 2 H 0.398681 0.444038 -0.036115 -0.001181 0.001809 -0.036108 3 C 0.387046 -0.036115 5.343476 0.389379 0.392806 -0.089383 4 H -0.045903 -0.001181 0.389379 0.463682 -0.020264 0.002231 5 H -0.051651 0.001809 0.392806 -0.020264 0.465859 0.001485 6 C 0.386918 -0.036108 -0.089383 0.002231 0.001485 5.343646 7 H -0.045909 -0.001178 0.002232 -0.000043 0.000019 0.389363 8 H -0.051633 0.001808 0.001494 0.000019 0.001594 0.392782 7 8 1 C -0.045909 -0.051633 2 H -0.001178 0.001808 3 C 0.002232 0.001494 4 H -0.000043 0.000019 5 H 0.000019 0.001594 6 C 0.389363 0.392782 7 H 0.463682 -0.020247 8 H -0.020247 0.465825 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881611 0.015428 -0.008384 0.002570 0.002704 -0.008418 2 H 0.015428 0.050421 -0.004158 0.000210 -0.000001 -0.004160 3 C -0.008384 -0.004158 1.159462 -0.018086 -0.018441 -0.030200 4 H 0.002570 0.000210 -0.018086 -0.074758 0.002514 -0.000019 5 H 0.002704 -0.000001 -0.018441 0.002514 -0.072362 0.000023 6 C -0.008418 -0.004160 -0.030200 -0.000019 0.000023 1.160152 7 H 0.002571 0.000210 -0.000020 0.000005 -0.000010 -0.018100 8 H 0.002703 -0.000001 0.000025 -0.000010 -0.000069 -0.018453 7 8 1 C 0.002571 0.002703 2 H 0.000210 -0.000001 3 C -0.000020 0.000025 4 H 0.000005 -0.000010 5 H -0.000010 -0.000069 6 C -0.018100 -0.018453 7 H -0.074797 0.002513 8 H 0.002513 -0.072400 Mulliken charges and spin densities: 1 2 1 C -0.287238 -0.872436 2 H 0.228246 0.057949 3 C -0.390935 1.080197 4 H 0.212080 -0.087575 5 H 0.208343 -0.085641 6 C -0.390935 1.080825 7 H 0.212081 -0.087628 8 H 0.208358 -0.085692 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058992 -0.814486 3 C 0.029487 0.906981 6 C 0.029504 0.907506 Electronic spatial extent (au): = 179.1829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0291 Z= 0.0013 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7675 YY= -17.6639 ZZ= -22.3678 XY= 0.0005 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= 1.6025 ZZ= -3.1014 XY= 0.0005 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= -0.4369 ZZZ= 0.0018 XYY= 0.0008 XXY= 0.9623 XXZ= 0.0052 XZZ= -0.0002 YZZ= 0.0199 YYZ= 0.0021 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9700 YYYY= -45.4743 ZZZZ= -23.3135 XXXY= 0.0031 XXXZ= 0.0003 YYYX= 0.0001 YYYZ= 0.0008 ZZZX= 0.0001 ZZZY= 0.0003 XXYY= -34.6792 XXZZ= -35.6091 YYZZ= -13.2322 XXYZ= 0.0008 YYXZ= 0.0000 ZZXY= 0.0003 N-N= 6.502459085213D+01 E-N=-3.990489466755D+02 KE= 1.155872059370D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16279 -183.01127 -65.30297 -61.04599 2 H(1) 0.01482 66.26297 23.64428 22.10295 3 C(13) 0.18462 207.55218 74.05978 69.23196 4 H(1) -0.02193 -98.01583 -34.97448 -32.69456 5 H(1) -0.02146 -95.91064 -34.22330 -31.99235 6 C(13) 0.18476 207.70815 74.11543 69.28398 7 H(1) -0.02194 -98.07068 -34.99406 -32.71286 8 H(1) -0.02147 -95.96850 -34.24395 -32.01165 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260089 0.218589 -0.478678 2 Atom 0.042097 -0.037922 -0.004175 3 Atom -0.367493 -0.365398 0.732890 4 Atom 0.032190 -0.022645 -0.009546 5 Atom -0.055458 0.067044 -0.011586 6 Atom -0.367699 -0.365637 0.733337 7 Atom 0.032160 -0.022607 -0.009553 8 Atom -0.055505 0.067098 -0.011593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000035 -0.000001 0.000132 2 Atom -0.000012 0.000000 -0.000020 3 Atom -0.014922 0.000379 0.000004 4 Atom -0.063059 -0.000030 0.000030 5 Atom 0.003673 0.000015 -0.000018 6 Atom 0.014885 -0.000391 -0.000012 7 Atom 0.063124 0.000032 0.000031 8 Atom -0.003683 -0.000016 -0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.234 -22.920 -21.426 0.0000 -0.0002 1.0000 1 C(13) Bbb 0.2186 29.333 10.467 9.784 -0.0008 1.0000 0.0002 Bcc 0.2601 34.902 12.454 11.642 1.0000 0.0008 0.0000 Baa -0.0379 -20.233 -7.220 -6.749 0.0002 1.0000 0.0006 2 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 -0.0006 1.0000 Bcc 0.0421 22.461 8.015 7.492 1.0000 -0.0002 0.0000 Baa -0.3814 -51.181 -18.263 -17.072 0.7314 0.6819 -0.0003 3 C(13) Bbb -0.3515 -47.166 -16.830 -15.733 -0.6819 0.7314 0.0002 Bcc 0.7329 98.347 35.093 32.805 0.0003 0.0000 1.0000 Baa -0.0640 -34.142 -12.183 -11.388 0.5483 0.8363 -0.0002 4 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0005 -0.0001 1.0000 Bcc 0.0735 39.235 14.000 13.087 0.8363 -0.5483 -0.0005 Baa -0.0556 -29.649 -10.579 -9.890 0.9996 -0.0299 -0.0004 5 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 0.0004 0.0002 1.0000 Bcc 0.0672 35.830 12.785 11.952 0.0299 0.9996 -0.0002 Baa -0.3816 -51.206 -18.271 -17.080 0.7311 -0.6822 0.0002 6 C(13) Bbb -0.3517 -47.201 -16.843 -15.745 0.6822 0.7311 0.0003 Bcc 0.7333 98.407 35.114 32.825 -0.0004 0.0000 1.0000 Baa -0.0640 -34.164 -12.191 -11.396 -0.5486 0.8361 -0.0002 7 H(1) Bbb -0.0096 -5.097 -1.819 -1.700 -0.0005 -0.0002 1.0000 Bcc 0.0736 39.261 14.009 13.096 0.8361 0.5486 0.0005 Baa -0.0556 -29.674 -10.588 -9.898 0.9995 0.0300 0.0004 8 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 -0.0004 0.0002 1.0000 Bcc 0.0672 35.859 12.795 11.961 -0.0300 0.9995 -0.0002 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|UHF|3-21G|C3H5(2)|LH2313|24-Nov-20 15|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||allyl_ opt_lh2313||0,2|C,-0.9440600072,2.7518273974,0.0333007667|H,-2.0169724 239,2.7510898207,0.1087179898|C,-0.2973126269,1.5248736176,-0.03003232 5|H,-0.8439517137,0.6027221031,-0.0049975516|H,0.7722658025,1.46433637 21,-0.105540806|C,-0.2965635858,3.9801088221,0.0063226132|H,-0.8430218 649,4.9011999598,0.0587092986|H,0.7730393999,4.0422539673,-0.067373495 6||Version=EM64W-G09RevD.01|State=2-A|HF=-115.82304|S2=0.974704|S2-1=0 .|S2A=0.758977|RMSD=6.090e-009|RMSF=5.431e-005|Dipole=-0.011396,-0.000 005,0.0013227|Quadrupole=1.1743715,1.1136427,-2.2880141,0.0032454,-0.2 436415,0.0505207|PG=C01 [X(C3H5)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:32:03 2015.