Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 233816. 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 07-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Bo at Transition Structures\Allyl Fragments\Allyl Fragment.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -4.63437 -0.00914 0. H -4.10121 -0.93685 0. H -5.70437 -0.00914 0. C -3.9591 1.16584 0. H -2.8891 1.16584 0. C -4.72645 2.50104 0. H -5.79645 2.50104 0. H -4.25727 3.31742 0. 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 0.0 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 -4.634369 -0.009141 0.000000 2 1 0 -4.101206 -0.936846 0.000000 3 1 0 -5.704369 -0.009141 0.000000 4 6 0 -3.959095 1.165837 0.000000 5 1 0 -2.889095 1.165837 0.000000 6 6 0 -4.726452 2.501038 0.000000 7 1 0 -5.796452 2.501038 0.000000 8 1 0 -4.257268 3.317418 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 2.766123 3.833133 2.511867 2.271265 3.199295 8 H 3.347865 4.257126 3.627685 2.172144 2.549745 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 0.941600 1.742287 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236792 -0.046711 0.000000 2 1 0 2.106331 0.576829 0.000000 3 1 0 1.344133 -1.111313 0.000000 4 6 0 0.000000 0.507285 0.000000 5 1 0 -0.107340 1.571888 0.000000 6 6 0 -1.251486 -0.390146 0.000000 7 1 0 -1.144146 -1.454748 0.000000 8 1 0 -2.110816 -0.005226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.0747453 10.0451217 8.3667336 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 64.1917395711 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= 1.72D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 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 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 of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.794592743 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.9946 S= 0.6156 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9946, after 0.7612 ********************************************************************** 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 -- -11.17334 -11.17110 -11.16820 -1.05896 -0.95105 Alpha occ. eigenvalues -- -0.76098 -0.66286 -0.59541 -0.55520 -0.50318 Alpha occ. eigenvalues -- -0.44699 -0.34099 Alpha virt. eigenvalues -- 0.22217 0.29346 0.30855 0.33220 0.37287 Alpha virt. eigenvalues -- 0.40004 0.50005 0.56515 0.83881 0.93431 Alpha virt. eigenvalues -- 0.94671 0.97030 1.00428 1.09281 1.11988 Alpha virt. eigenvalues -- 1.14608 1.32666 1.36656 1.38348 1.44787 Alpha virt. eigenvalues -- 1.52431 1.64788 1.74150 1.83877 2.06391 Beta occ. eigenvalues -- -11.18931 -11.15136 -11.14844 -1.04514 -0.87106 Beta occ. eigenvalues -- -0.75713 -0.65343 -0.58374 -0.54849 -0.49618 Beta occ. eigenvalues -- -0.39992 Beta virt. eigenvalues -- 0.13652 0.25465 0.29949 0.31575 0.35211 Beta virt. eigenvalues -- 0.37705 0.40907 0.50111 0.56871 0.84590 Beta virt. eigenvalues -- 0.93924 0.98160 1.00521 1.09914 1.10349 Beta virt. eigenvalues -- 1.11544 1.15248 1.33154 1.37505 1.38307 Beta virt. eigenvalues -- 1.46303 1.52962 1.64753 1.75239 1.87787 Beta virt. eigenvalues -- 2.06018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325497 0.392243 0.397252 0.407513 -0.041356 -0.084946 2 H 0.392243 0.462085 -0.017687 -0.050353 -0.001155 0.002222 3 H 0.397252 -0.017687 0.458957 -0.053239 0.001931 -0.000564 4 C 0.407513 -0.050353 -0.053239 5.289513 0.397779 0.375892 5 H -0.041356 -0.001155 0.001931 0.397779 0.440013 -0.025222 6 C -0.084946 0.002222 -0.000564 0.375892 -0.025222 5.352457 7 H 0.001941 0.000003 0.001464 -0.038321 0.001018 0.383757 8 H 0.002264 -0.000043 0.000097 -0.041405 0.000298 0.388261 7 8 1 C 0.001941 0.002264 2 H 0.000003 -0.000043 3 H 0.001464 0.000097 4 C -0.038321 -0.041405 5 H 0.001018 0.000298 6 C 0.383757 0.388261 7 H 0.467706 -0.023734 8 H -0.023734 0.451949 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.001417 -0.016210 -0.016605 0.002366 -0.003850 -0.025685 2 H -0.016210 -0.066180 0.001987 0.003555 0.000202 0.000029 3 H -0.016605 0.001987 -0.062987 0.003141 -0.000008 -0.000187 4 C 0.002366 0.003555 0.003141 -0.918000 0.015640 -0.008921 5 H -0.003850 0.000202 -0.000008 0.015640 0.050368 -0.003354 6 C -0.025685 0.000029 -0.000187 -0.008921 -0.003354 1.324601 7 H 0.000372 -0.000011 -0.000038 0.001932 -0.000013 -0.021129 8 H -0.000011 0.000005 -0.000019 0.003048 0.000215 -0.025840 7 8 1 C 0.000372 -0.000011 2 H -0.000011 0.000005 3 H -0.000038 -0.000019 4 C 0.001932 0.003048 5 H -0.000013 0.000215 6 C -0.021129 -0.025840 7 H -0.083186 0.003170 8 H 0.003170 -0.073590 Mulliken charges and spin densities: 1 2 1 C -0.400408 0.941792 2 H 0.212684 -0.076624 3 H 0.211787 -0.074717 4 C -0.287379 -0.897239 5 H 0.226694 0.059200 6 C -0.391856 1.239514 7 H 0.206166 -0.098902 8 H 0.222313 -0.093024 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.024063 0.790451 4 C -0.060685 -0.838039 6 C 0.036622 1.047588 Electronic spatial extent (au): = 182.8447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0634 Y= 0.0346 Z= 0.0000 Tot= 0.0723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8033 YY= -17.3885 ZZ= -22.3589 XY= 0.1431 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3803 YY= 1.7950 ZZ= -3.1753 XY= 0.1431 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6437 YYY= -0.2738 ZZZ= 0.0000 XYY= 0.1311 XXY= 0.7295 XXZ= 0.0000 XZZ= -0.2255 YZZ= -0.0029 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.4364 YYYY= -49.7293 ZZZZ= -23.3387 XXXY= -7.8216 XXXZ= 0.0000 YYYX= -9.2556 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.3899 XXZZ= -35.0458 YYZZ= -14.2473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.6849 N-N= 6.419173957114D+01 E-N=-3.973711367910D+02 KE= 1.156309288672D+02 Symmetry A' KE= 1.124813062083D+02 Symmetry A" KE= 3.149622658903D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15771 177.30043 63.26520 59.14106 2 H(1) -0.01940 -86.69811 -30.93604 -28.91938 3 H(1) -0.01893 -84.62699 -30.19701 -28.22853 4 C(13) -0.17788 -199.97368 -71.35558 -66.70404 5 H(1) 0.01492 66.70527 23.80210 22.25048 6 C(13) 0.21265 239.05938 85.30233 79.74163 7 H(1) -0.02478 -110.78195 -39.52975 -36.95288 8 H(1) -0.02320 -103.72109 -37.01026 -34.59763 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.316474 -0.311415 0.627889 2 Atom 0.015758 -0.008250 -0.007508 3 Atom -0.044061 0.054190 -0.010130 4 Atom 0.248991 0.232672 -0.481663 5 Atom 0.042309 -0.040450 -0.001859 6 Atom -0.419006 -0.425642 0.844648 7 Atom -0.064911 0.078424 -0.013513 8 Atom 0.055059 -0.054910 -0.000150 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.017914 0.000000 0.000000 2 Atom 0.058441 0.000000 0.000000 3 Atom -0.005544 0.000000 0.000000 4 Atom -0.017506 0.000000 0.000000 5 Atom 0.010030 0.000000 0.000000 6 Atom 0.008452 0.000000 0.000000 7 Atom -0.018118 0.000000 0.000000 8 Atom -0.071712 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3320 -44.556 -15.899 -14.862 0.7549 -0.6558 0.0000 1 C(13) Bbb -0.2959 -39.701 -14.166 -13.243 0.6558 0.7549 0.0000 Bcc 0.6279 84.257 30.065 28.105 0.0000 0.0000 1.0000 Baa -0.0559 -29.829 -10.644 -9.950 -0.6320 0.7750 0.0000 2 H(1) Bbb -0.0075 -4.006 -1.429 -1.336 0.0000 0.0000 1.0000 Bcc 0.0634 33.835 12.073 11.286 0.7750 0.6320 0.0000 Baa -0.0444 -23.675 -8.448 -7.897 0.9984 0.0562 0.0000 3 H(1) Bbb -0.0101 -5.405 -1.929 -1.803 0.0000 0.0000 1.0000 Bcc 0.0545 29.080 10.376 9.700 -0.0562 0.9984 0.0000 Baa -0.4817 -64.635 -23.063 -21.560 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2215 29.725 10.607 9.915 0.5374 0.8433 0.0000 Bcc 0.2601 34.909 12.456 11.644 0.8433 -0.5374 0.0000 Baa -0.0416 -22.221 -7.929 -7.412 -0.1186 0.9929 0.0000 5 H(1) Bbb -0.0019 -0.992 -0.354 -0.331 0.0000 0.0000 1.0000 Bcc 0.0435 23.213 8.283 7.743 0.9929 0.1186 0.0000 Baa -0.4314 -57.890 -20.657 -19.310 -0.5633 0.8263 0.0000 6 C(13) Bbb -0.4132 -55.453 -19.787 -18.497 0.8263 0.5633 0.0000 Bcc 0.8446 113.344 40.444 37.807 0.0000 0.0000 1.0000 Baa -0.0672 -35.837 -12.787 -11.954 0.9923 0.1235 0.0000 7 H(1) Bbb -0.0135 -7.210 -2.573 -2.405 0.0000 0.0000 1.0000 Bcc 0.0807 43.046 15.360 14.359 -0.1235 0.9923 0.0000 Baa -0.0903 -48.175 -17.190 -16.069 0.4425 0.8968 0.0000 8 H(1) Bbb -0.0001 -0.080 -0.029 -0.027 0.0000 0.0000 1.0000 Bcc 0.0904 48.255 17.218 16.096 0.8968 -0.4425 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002746732 -0.002757517 0.000000000 2 1 -0.003321375 -0.004307899 0.000000000 3 1 -0.002129624 -0.005047716 0.000000000 4 6 -0.042088951 0.061554683 0.000000000 5 1 0.002050079 0.005565401 0.000000000 6 6 -0.028709019 -0.178828468 0.000000000 7 1 -0.001553054 -0.003498906 0.000000000 8 1 0.073005214 0.127320421 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.178828468 RMS 0.050012133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146765901 RMS 0.033401171 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 --- 0.00237 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 RFO step: Lambda=-4.92414681D-02 EMin= 2.36824156D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.06193457 RMS(Int)= 0.00313485 Iteration 2 RMS(Cart)= 0.00270699 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.59D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00208 0.00000 0.00467 0.00467 2.02667 R2 2.02201 0.00213 0.00000 0.00478 0.00478 2.02678 R3 2.56096 0.01185 0.00000 0.01904 0.01904 2.57999 R4 2.02201 0.00205 0.00000 0.00460 0.00460 2.02661 R5 2.91018 -0.06899 0.00000 -0.19506 -0.19506 2.71512 R6 2.02201 0.00155 0.00000 0.00348 0.00348 2.02549 R7 1.77937 0.14677 0.00000 0.21499 0.21499 1.99435 A1 2.09241 -0.00679 0.00000 -0.03068 -0.03068 2.06173 A2 2.09836 0.00337 0.00000 0.01524 0.01524 2.11360 A3 2.09241 0.00342 0.00000 0.01544 0.01544 2.10785 A4 2.09241 0.00059 0.00000 0.00772 0.00772 2.10014 A5 2.09836 0.01008 0.00000 0.03541 0.03541 2.13376 A6 2.09241 -0.01067 0.00000 -0.04313 -0.04313 2.04928 A7 2.09241 -0.00480 0.00000 -0.02170 -0.02170 2.07071 A8 2.09836 0.00253 0.00000 0.01144 0.01144 2.10979 A9 2.09241 0.00227 0.00000 0.01027 0.01027 2.10268 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.146766 0.000450 NO RMS Force 0.033401 0.000300 NO Maximum Displacement 0.147539 0.001800 NO RMS Displacement 0.063251 0.001200 NO Predicted change in Energy=-2.676362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.650765 -0.004484 0.000000 2 1 0 -4.107069 -0.928921 0.000000 3 1 0 -5.722404 -0.048141 0.000000 4 6 0 -4.000605 1.196043 0.000000 5 1 0 -2.928755 1.231426 0.000000 6 6 0 -4.703872 2.448940 0.000000 7 1 0 -5.775643 2.436537 0.000000 8 1 0 -4.179194 3.364641 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072469 0.000000 3 H 1.072528 1.839859 0.000000 4 C 1.365274 2.127630 2.124285 0.000000 5 H 2.119621 2.460798 3.072746 1.072433 0.000000 6 C 2.453998 3.430178 2.696816 1.436779 2.152528 7 H 2.687737 3.756387 2.485248 2.165545 3.091450 8 H 3.401967 4.294168 3.745474 2.175939 2.472691 6 7 8 6 C 0.000000 7 H 1.071843 0.000000 8 H 1.055365 1.846626 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.223120 -0.135389 0.000000 2 1 0 2.127418 0.441183 0.000000 3 1 0 1.305267 -1.204766 0.000000 4 6 0 0.000000 0.471200 0.000000 5 1 0 -0.073886 1.541086 0.000000 6 6 0 -1.226809 -0.276645 0.000000 7 1 0 -1.175891 -1.347279 0.000000 8 1 0 -2.160777 0.214780 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.7972882 10.4090460 8.6948469 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 64.8956256689 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= 1.56D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Allyl Fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999430 0.000000 0.000000 0.033760 Ang= 3.87 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9855 S= 0.6115 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 symmetry-blocked form, NReq=1138555. 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) = -115.820887744 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9802 S= 0.6091 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9802, after 0.7594 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000259221 -0.010904738 0.000000000 2 1 -0.001702871 -0.001142868 0.000000000 3 1 -0.000717583 -0.001624389 0.000000000 4 6 -0.013175363 0.036808602 0.000000000 5 1 0.001513003 -0.001660611 0.000000000 6 6 0.010928609 -0.037857510 0.000000000 7 1 -0.001098282 0.004186388 0.000000000 8 1 0.003993267 0.012195127 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037857510 RMS 0.011895158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025493743 RMS 0.006743036 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= -2.63D-02 DEPred=-2.68D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01493 0.02681 0.02681 Eigenvalues --- 0.15864 0.16000 0.16000 0.16000 0.16258 Eigenvalues --- 0.21590 0.25640 0.37215 0.37230 0.37230 Eigenvalues --- 0.37233 0.52763 0.66509 RFO step: Lambda=-2.92227013D-03 EMin= 2.36824156D-03 Quartic linear search produced a step of 0.26655. Iteration 1 RMS(Cart)= 0.03261650 RMS(Int)= 0.00050214 Iteration 2 RMS(Cart)= 0.00055205 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02667 0.00012 0.00124 -0.00055 0.00070 2.02737 R2 2.02678 0.00078 0.00127 0.00166 0.00293 2.02972 R3 2.57999 0.01305 0.00507 0.02640 0.03148 2.61147 R4 2.02661 0.00146 0.00123 0.00397 0.00520 2.03180 R5 2.71512 -0.02549 -0.05199 -0.07350 -0.12549 2.58963 R6 2.02549 0.00105 0.00093 0.00283 0.00375 2.02925 R7 1.99435 0.01257 0.05730 -0.01970 0.03761 2.03196 A1 2.06173 -0.00246 -0.00818 -0.01386 -0.02204 2.03969 A2 2.11360 0.00169 0.00406 0.01051 0.01458 2.12818 A3 2.10785 0.00077 0.00412 0.00334 0.00746 2.11531 A4 2.10014 -0.00481 0.00206 -0.03199 -0.02993 2.07021 A5 2.13376 0.00616 0.00944 0.02835 0.03779 2.17156 A6 2.04928 -0.00135 -0.01150 0.00363 -0.00786 2.04142 A7 2.07071 0.00394 -0.00579 0.03434 0.02856 2.09927 A8 2.10979 0.00062 0.00305 0.00285 0.00590 2.11569 A9 2.10268 -0.00456 0.00274 -0.03720 -0.03446 2.06822 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025494 0.000450 NO RMS Force 0.006743 0.000300 NO Maximum Displacement 0.078878 0.001800 NO RMS Displacement 0.032519 0.001200 NO Predicted change in Energy=-2.041858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.654733 -0.008456 0.000000 2 1 0 -4.098757 -0.925992 0.000000 3 1 0 -5.725722 -0.089881 0.000000 4 6 0 -4.030555 1.224483 0.000000 5 1 0 -2.955880 1.257568 0.000000 6 6 0 -4.689231 2.426175 0.000000 7 1 0 -5.762667 2.455244 0.000000 8 1 0 -4.150761 3.356899 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072838 0.000000 3 H 1.074081 1.829234 0.000000 4 C 1.381932 2.151556 2.145028 0.000000 5 H 2.118706 2.464569 3.080202 1.075184 0.000000 6 C 2.434876 3.403775 2.721186 1.370371 2.090489 7 H 2.701359 3.768469 2.545394 2.124850 3.051636 8 H 3.402882 4.283207 3.789564 2.135801 2.415560 6 7 8 6 C 0.000000 7 H 1.073830 0.000000 8 H 1.075265 1.846949 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216948 -0.209534 0.000000 2 1 0 2.148098 0.323327 0.000000 3 1 0 1.271570 -1.282224 0.000000 4 6 0 0.000000 0.445275 0.000000 5 1 0 -0.006205 1.520441 0.000000 6 6 0 -1.217785 -0.183149 0.000000 7 1 0 -1.273684 -1.255523 0.000000 8 1 0 -2.134755 0.378423 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.3905112 10.5105930 8.8342544 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.4175561452 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= 1.50D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Allyl Fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.000000 0.000000 0.030740 Ang= 3.52 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 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 symmetry-blocked form, NReq=1138583. 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) = -115.822595619 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.5000 = 0.9619 S= 0.6008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9619, after 0.7581 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002745326 -0.008352382 0.000000000 2 1 0.000586072 0.000777016 0.000000000 3 1 -0.000205064 0.000598594 0.000000000 4 6 0.011436092 -0.004727842 0.000000000 5 1 0.000810279 -0.002734123 0.000000000 6 6 -0.006818914 0.012717564 0.000000000 7 1 -0.000233437 0.002927307 0.000000000 8 1 -0.002829702 -0.001206133 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717564 RMS 0.004407546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017411329 RMS 0.004076145 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-03 DEPred=-2.04D-03 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4853D-01 4.5873D-01 Trust test= 8.36D-01 RLast= 1.53D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01478 0.02681 0.02681 Eigenvalues --- 0.14616 0.16000 0.16000 0.16024 0.16153 Eigenvalues --- 0.21273 0.35669 0.37224 0.37230 0.37230 Eigenvalues --- 0.37549 0.49578 0.65543 RFO step: Lambda=-5.31882048D-04 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.23996. Iteration 1 RMS(Cart)= 0.01859549 RMS(Int)= 0.00006112 Iteration 2 RMS(Cart)= 0.00006340 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02737 -0.00036 -0.00017 -0.00049 -0.00066 2.02671 R2 2.02972 0.00016 -0.00070 0.00116 0.00045 2.03017 R3 2.61147 0.00729 -0.00755 0.01856 0.01101 2.62248 R4 2.03180 0.00073 -0.00125 0.00290 0.00166 2.03346 R5 2.58963 0.01741 0.03011 0.00907 0.03918 2.62881 R6 2.02925 0.00031 -0.00090 0.00167 0.00077 2.03002 R7 2.03196 -0.00246 -0.00902 0.00886 -0.00016 2.03180 A1 2.03969 0.00103 0.00529 -0.00209 0.00320 2.04289 A2 2.12818 -0.00081 -0.00350 0.00075 -0.00274 2.12543 A3 2.11531 -0.00022 -0.00179 0.00134 -0.00045 2.11486 A4 2.07021 -0.00297 0.00718 -0.02242 -0.01523 2.05497 A5 2.17156 0.00034 -0.00907 0.01229 0.00322 2.17478 A6 2.04142 0.00263 0.00189 0.01012 0.01201 2.05343 A7 2.09927 0.00270 -0.00685 0.02115 0.01430 2.11357 A8 2.11569 0.00052 -0.00142 0.00430 0.00289 2.11858 A9 2.06822 -0.00322 0.00827 -0.02545 -0.01718 2.05104 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.017411 0.000450 NO RMS Force 0.004076 0.000300 NO Maximum Displacement 0.057042 0.001800 NO RMS Displacement 0.018594 0.001200 NO Predicted change in Energy=-4.866699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.651929 -0.020204 0.000000 2 1 0 -4.091639 -0.934701 0.000000 3 1 0 -5.723016 -0.103482 0.000000 4 6 0 -4.027802 1.219288 0.000000 5 1 0 -2.951910 1.238341 0.000000 6 6 0 -4.695153 2.439868 0.000000 7 1 0 -5.768426 2.485430 0.000000 8 1 0 -4.158430 3.371501 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072488 0.000000 3 H 1.074320 1.830933 0.000000 4 C 1.387758 2.154935 2.150225 0.000000 5 H 2.115183 2.453792 3.078882 1.076061 0.000000 6 C 2.460451 3.428111 2.743197 1.391105 2.117206 7 H 2.743131 3.809056 2.589310 2.152414 3.080258 8 H 3.427420 4.306721 3.810963 2.156174 2.450727 6 7 8 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075181 1.837719 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230099 -0.194422 0.000000 2 1 0 2.152805 0.352244 0.000000 3 1 0 1.297483 -1.266627 0.000000 4 6 0 0.000000 0.448018 0.000000 5 1 0 -0.003095 1.524074 0.000000 6 6 0 -1.230343 -0.201158 0.000000 7 1 0 -1.291817 -1.273637 0.000000 8 1 0 -2.153914 0.349323 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.0166854 10.3037857 8.6784453 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 64.9628162494 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= 1.59D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Allyl Fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 -0.005578 Ang= -0.64 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9655 S= 0.6025 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 symmetry-blocked form, NReq=1138583. 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) = -115.823017283 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9757 S= 0.6071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9757, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001652812 -0.000303568 0.000000000 2 1 0.000678864 0.000640990 0.000000000 3 1 0.000074356 0.000404809 0.000000000 4 6 0.000911643 0.001508690 0.000000000 5 1 -0.000252384 -0.000005175 0.000000000 6 6 0.001090648 -0.000363179 0.000000000 7 1 0.000224304 0.000099001 0.000000000 8 1 -0.001074619 -0.001981569 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981569 RMS 0.000749971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253453 RMS 0.000762252 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.22D-04 DEPred=-4.87D-04 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 8.4853D-01 1.5217D-01 Trust test= 8.66D-01 RLast= 5.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01460 0.02681 0.02681 Eigenvalues --- 0.13349 0.15969 0.16000 0.16025 0.16134 Eigenvalues --- 0.21652 0.36781 0.37224 0.37230 0.37231 Eigenvalues --- 0.40452 0.54755 0.68933 RFO step: Lambda=-2.95738432D-05 EMin= 2.36824156D-03 Quartic linear search produced a step of -0.08454. Iteration 1 RMS(Cart)= 0.00411685 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.73D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02671 -0.00019 0.00006 -0.00054 -0.00048 2.02623 R2 2.03017 -0.00011 -0.00004 -0.00022 -0.00026 2.02991 R3 2.62248 -0.00026 -0.00093 0.00065 -0.00028 2.62220 R4 2.03346 -0.00025 -0.00014 -0.00045 -0.00059 2.03287 R5 2.62881 -0.00209 -0.00331 -0.00048 -0.00379 2.62502 R6 2.03002 -0.00022 -0.00007 -0.00047 -0.00053 2.02949 R7 2.03180 -0.00225 0.00001 -0.00320 -0.00319 2.02861 A1 2.04289 0.00089 -0.00027 0.00553 0.00526 2.04815 A2 2.12543 -0.00097 0.00023 -0.00587 -0.00564 2.11979 A3 2.11486 0.00008 0.00004 0.00034 0.00038 2.11524 A4 2.05497 0.00065 0.00129 0.00131 0.00260 2.05757 A5 2.17478 -0.00129 -0.00027 -0.00526 -0.00553 2.16925 A6 2.05343 0.00065 -0.00102 0.00395 0.00293 2.05636 A7 2.11357 0.00019 -0.00121 0.00213 0.00092 2.11449 A8 2.11858 -0.00015 -0.00024 -0.00053 -0.00077 2.11781 A9 2.05104 -0.00003 0.00145 -0.00160 -0.00015 2.05089 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002253 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.010048 0.001800 NO RMS Displacement 0.004119 0.001200 NO Predicted change in Energy=-1.825062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.653546 -0.017860 0.000000 2 1 0 -4.091108 -0.930740 0.000000 3 1 0 -5.724724 -0.098165 0.000000 4 6 0 -4.025592 1.219529 0.000000 5 1 0 -2.950000 1.237989 0.000000 6 6 0 -4.694887 2.436757 0.000000 7 1 0 -5.767944 2.480738 0.000000 8 1 0 -4.160507 3.367792 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072234 0.000000 3 H 1.074184 1.833544 0.000000 4 C 1.387609 2.151267 2.150202 0.000000 5 H 2.116418 2.450615 3.079676 1.075750 0.000000 6 C 2.454965 3.421197 2.736127 1.389100 2.116997 7 H 2.735851 3.801311 2.579265 2.150916 3.079811 8 H 3.421364 4.299093 3.802582 2.152495 2.449773 6 7 8 6 C 0.000000 7 H 1.073959 0.000000 8 H 1.073494 1.835952 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227472 -0.197078 0.000000 2 1 0 2.148990 0.351093 0.000000 3 1 0 1.291106 -1.269376 0.000000 4 6 0 0.000000 0.450046 0.000000 5 1 0 -0.001728 1.525795 0.000000 6 6 0 -1.227491 -0.200235 0.000000 7 1 0 -1.288157 -1.272478 0.000000 8 1 0 -2.150102 0.348562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7896711 10.3504278 8.7057979 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.0254379499 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= 1.59D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Allyl Fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000490 Ang= 0.06 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9754 S= 0.6070 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.823037860 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000440616 -0.000747551 0.000000000 2 1 0.000125622 0.000017782 0.000000000 3 1 0.000142179 0.000180771 0.000000000 4 6 0.000097817 0.000771724 0.000000000 5 1 -0.000139691 -0.000047121 0.000000000 6 6 0.000748024 0.000533632 0.000000000 7 1 0.000040309 0.000021634 0.000000000 8 1 -0.000573644 -0.000730871 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771724 RMS 0.000362771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000919438 RMS 0.000241160 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= -2.06D-05 DEPred=-1.83D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4543D-02 Trust test= 1.13D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01460 0.02681 0.02681 Eigenvalues --- 0.12747 0.14588 0.16014 0.16067 0.16801 Eigenvalues --- 0.23302 0.36891 0.37111 0.37230 0.37409 Eigenvalues --- 0.38323 0.55561 0.62344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.13128805D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13612 -0.13612 Iteration 1 RMS(Cart)= 0.00070127 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.76D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 0.00005 -0.00007 0.00018 0.00012 2.02634 R2 2.02991 -0.00016 -0.00003 -0.00045 -0.00049 2.02943 R3 2.62220 0.00057 -0.00004 0.00139 0.00136 2.62356 R4 2.03287 -0.00014 -0.00008 -0.00038 -0.00046 2.03242 R5 2.62502 -0.00026 -0.00052 -0.00055 -0.00107 2.62395 R6 2.02949 -0.00004 -0.00007 -0.00008 -0.00015 2.02933 R7 2.02861 -0.00092 -0.00043 -0.00119 -0.00162 2.02699 A1 2.04815 0.00019 0.00072 0.00111 0.00183 2.04998 A2 2.11979 -0.00004 -0.00077 -0.00005 -0.00082 2.11898 A3 2.11524 -0.00015 0.00005 -0.00106 -0.00101 2.11423 A4 2.05757 -0.00008 0.00035 -0.00073 -0.00037 2.05720 A5 2.16925 0.00006 -0.00075 0.00068 -0.00007 2.16918 A6 2.05636 0.00001 0.00040 0.00004 0.00044 2.05681 A7 2.11449 -0.00006 0.00013 -0.00042 -0.00030 2.11419 A8 2.11781 0.00017 -0.00011 0.00131 0.00121 2.11901 A9 2.05089 -0.00011 -0.00002 -0.00089 -0.00091 2.04998 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.786071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.653873 -0.018118 0.000000 2 1 0 -4.090776 -0.930663 0.000000 3 1 0 -5.724885 -0.097184 0.000000 4 6 0 -4.025435 1.219830 0.000000 5 1 0 -2.950076 1.237745 0.000000 6 6 0 -4.694387 2.436602 0.000000 7 1 0 -5.767373 2.480323 0.000000 8 1 0 -4.161502 3.367505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072296 0.000000 3 H 1.073926 1.834394 0.000000 4 C 1.388326 2.151486 2.150036 0.000000 5 H 2.116629 2.450141 3.079220 1.075508 0.000000 6 C 2.455054 3.420938 2.735324 1.388535 2.116571 7 H 2.735341 3.800764 2.577858 2.150160 3.079149 8 H 3.421238 4.298750 3.801083 2.151980 2.450189 6 7 8 6 C 0.000000 7 H 1.073877 0.000000 8 H 1.072635 1.834642 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227557 -0.198364 0.000000 2 1 0 2.149145 0.349808 0.000000 3 1 0 1.289183 -1.270520 0.000000 4 6 0 0.000000 0.450136 0.000000 5 1 0 -0.000413 1.525645 0.000000 6 6 0 -1.227497 -0.198925 0.000000 7 1 0 -1.288674 -1.271057 0.000000 8 1 0 -2.149604 0.349039 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7950046 10.3509646 8.7063123 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.0294337783 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= 1.58D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Boat Transition Structures\Allyl Fragments\Allyl Fragment.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000412 Ang= 0.05 deg. Initial guess 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") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.823039954 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000025077 -0.000188103 0.000000000 2 1 -0.000027044 0.000005905 0.000000000 3 1 -0.000018768 0.000009279 0.000000000 4 6 -0.000026746 0.000142196 0.000000000 5 1 0.000042836 -0.000022619 0.000000000 6 6 0.000205432 0.000291468 0.000000000 7 1 -0.000054376 -0.000002752 0.000000000 8 1 -0.000146412 -0.000235374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291468 RMS 0.000105565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277010 RMS 0.000070082 Search for a local minimum. Step number 6 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 6 DE= -2.09D-06 DEPred=-1.79D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-03 DXNew= 8.4853D-01 1.1156D-02 Trust test= 1.17D+00 RLast= 3.72D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01459 0.02681 0.02681 Eigenvalues --- 0.13080 0.14436 0.16029 0.16158 0.16893 Eigenvalues --- 0.24032 0.35862 0.37136 0.37256 0.37478 Eigenvalues --- 0.39021 0.51677 0.55127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.75418613D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25123 -0.28013 0.02889 Iteration 1 RMS(Cart)= 0.00013196 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.78D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02634 -0.00002 0.00004 -0.00011 -0.00007 2.02627 R2 2.02943 0.00002 -0.00012 0.00015 0.00004 2.02946 R3 2.62356 0.00016 0.00035 0.00006 0.00041 2.62397 R4 2.03242 0.00004 -0.00010 0.00021 0.00011 2.03252 R5 2.62395 0.00004 -0.00016 0.00013 -0.00003 2.62392 R6 2.02933 0.00005 -0.00002 0.00018 0.00016 2.02949 R7 2.02699 -0.00028 -0.00032 -0.00029 -0.00061 2.02638 A1 2.04998 -0.00001 0.00031 -0.00016 0.00015 2.05013 A2 2.11898 0.00003 -0.00004 0.00012 0.00007 2.11905 A3 2.11423 -0.00003 -0.00026 0.00004 -0.00022 2.11401 A4 2.05720 -0.00005 -0.00017 -0.00005 -0.00022 2.05698 A5 2.16918 0.00005 0.00014 -0.00003 0.00011 2.16929 A6 2.05681 0.00000 0.00003 0.00008 0.00011 2.05692 A7 2.11419 -0.00001 -0.00010 -0.00003 -0.00014 2.11406 A8 2.11901 0.00002 0.00033 -0.00016 0.00016 2.11918 A9 2.04998 0.00000 -0.00022 0.00020 -0.00003 2.04995 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.351809D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3883 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0755 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0739 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0726 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 117.4551 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4084 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1365 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8688 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2847 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8465 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1343 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.4106 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4551 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.653873 -0.018118 0.000000 2 1 0 -4.090776 -0.930663 0.000000 3 1 0 -5.724885 -0.097184 0.000000 4 6 0 -4.025435 1.219830 0.000000 5 1 0 -2.950076 1.237745 0.000000 6 6 0 -4.694387 2.436602 0.000000 7 1 0 -5.767373 2.480323 0.000000 8 1 0 -4.161502 3.367505 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072296 0.000000 3 H 1.073926 1.834394 0.000000 4 C 1.388326 2.151486 2.150036 0.000000 5 H 2.116629 2.450141 3.079220 1.075508 0.000000 6 C 2.455054 3.420938 2.735324 1.388535 2.116571 7 H 2.735341 3.800764 2.577858 2.150160 3.079149 8 H 3.421238 4.298750 3.801083 2.151980 2.450189 6 7 8 6 C 0.000000 7 H 1.073877 0.000000 8 H 1.072635 1.834642 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227557 -0.198364 0.000000 2 1 0 2.149145 0.349808 0.000000 3 1 0 1.289183 -1.270520 0.000000 4 6 0 0.000000 0.450136 0.000000 5 1 0 -0.000413 1.525645 0.000000 6 6 0 -1.227497 -0.198925 0.000000 7 1 0 -1.288674 -1.271057 0.000000 8 1 0 -2.149604 0.349039 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7950046 10.3509646 8.7063123 ********************************************************************** 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 -- -11.17296 -11.17269 -11.16511 -1.07199 -0.94486 Alpha occ. eigenvalues -- -0.75875 -0.65680 -0.60325 -0.53992 -0.50765 Alpha occ. eigenvalues -- -0.46079 -0.33663 Alpha virt. eigenvalues -- 0.23154 0.28169 0.30867 0.32955 0.37778 Alpha virt. eigenvalues -- 0.39120 0.53009 0.58436 0.87946 0.90288 Alpha virt. eigenvalues -- 0.94265 1.00443 1.02671 1.08351 1.12328 Alpha virt. eigenvalues -- 1.12844 1.30901 1.34482 1.38290 1.41028 Alpha virt. eigenvalues -- 1.56129 1.60742 1.73855 1.82618 2.07168 Beta occ. eigenvalues -- -11.18022 -11.15335 -11.15309 -1.05749 -0.86915 Beta occ. eigenvalues -- -0.74874 -0.64755 -0.59275 -0.52846 -0.50416 Beta occ. eigenvalues -- -0.40720 Beta virt. eigenvalues -- 0.13006 0.27093 0.28819 0.31854 0.34897 Beta virt. eigenvalues -- 0.38795 0.39230 0.53165 0.59063 0.88571 Beta virt. eigenvalues -- 0.90767 1.00468 1.03567 1.09286 1.10780 Beta virt. eigenvalues -- 1.11226 1.13329 1.31471 1.35473 1.38395 Beta virt. eigenvalues -- 1.41724 1.56687 1.61098 1.74693 1.86441 Beta virt. eigenvalues -- 2.06952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343555 0.389390 0.392827 0.387011 -0.036090 -0.089493 2 H 0.389390 0.463723 -0.020251 -0.045948 -0.001183 0.002236 3 H 0.392827 -0.020251 0.465788 -0.051643 0.001808 0.001486 4 C 0.387011 -0.045948 -0.051643 5.309788 0.398707 0.386902 5 H -0.036090 -0.001183 0.001808 0.398707 0.443949 -0.036106 6 C -0.089493 0.002236 0.001486 0.386902 -0.036106 5.343703 7 H 0.001494 0.000019 0.001594 -0.051645 0.001808 0.392812 8 H 0.002234 -0.000044 0.000019 -0.045915 -0.001182 0.389348 7 8 1 C 0.001494 0.002234 2 H 0.000019 -0.000044 3 H 0.001594 0.000019 4 C -0.051645 -0.045915 5 H 0.001808 -0.001182 6 C 0.392812 0.389348 7 H 0.465799 -0.020251 8 H -0.020251 0.463799 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159503 -0.018086 -0.018438 -0.008403 -0.004153 -0.030244 2 H -0.018086 -0.074764 0.002512 0.002573 0.000210 -0.000020 3 H -0.018438 0.002512 -0.072359 0.002701 -0.000001 0.000024 4 C -0.008403 0.002573 0.002701 -0.881321 0.015422 -0.008422 5 H -0.004153 0.000210 -0.000001 0.015422 0.050397 -0.004158 6 C -0.030244 -0.000020 0.000024 -0.008422 -0.004158 1.159948 7 H 0.000025 -0.000010 -0.000068 0.002703 -0.000001 -0.018451 8 H -0.000020 0.000005 -0.000010 0.002571 0.000210 -0.018085 7 8 1 C 0.000025 -0.000020 2 H -0.000010 0.000005 3 H -0.000068 -0.000010 4 C 0.002703 0.002571 5 H -0.000001 0.000210 6 C -0.018451 -0.018085 7 H -0.072379 0.002513 8 H 0.002513 -0.074825 Mulliken charges and spin densities: 1 2 1 C -0.390928 1.080184 2 H 0.212056 -0.087579 3 H 0.208371 -0.085640 4 C -0.287257 -0.872176 5 H 0.228289 0.057926 6 C -0.390889 1.080594 7 H 0.208369 -0.085668 8 H 0.211990 -0.087641 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029498 0.906965 4 C -0.058968 -0.814250 6 C 0.029471 0.907285 Electronic spatial extent (au): = 179.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0291 Z= 0.0000 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7697 YY= -17.6628 ZZ= -22.3675 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4970 YY= 1.6039 ZZ= -3.1009 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.4367 ZZZ= 0.0000 XYY= 0.0007 XXY= 0.9621 XXZ= 0.0000 XZZ= 0.0009 YZZ= 0.0198 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9494 YYYY= -45.4727 ZZZZ= -23.3129 XXXY= -0.0135 XXXZ= 0.0000 YYYX= -0.0131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6721 XXZZ= -35.6029 YYZZ= -13.2320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0047 N-N= 6.502943377832D+01 E-N=-3.990591024401D+02 KE= 1.155876969082D+02 Symmetry A' KE= 1.124355019616D+02 Symmetry A" KE= 3.152194946618D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18461 207.53894 74.05505 69.22754 2 H(1) -0.02193 -98.01349 -34.97365 -32.69378 3 H(1) -0.02146 -95.91552 -34.22504 -31.99397 4 C(13) -0.16271 -182.91889 -65.27001 -61.01517 5 H(1) 0.01482 66.24155 23.63663 22.09580 6 C(13) 0.18473 207.66936 74.10159 69.27104 7 H(1) -0.02146 -95.94452 -34.23539 -32.00365 8 H(1) -0.02194 -98.07540 -34.99574 -32.71443 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367491 -0.365428 0.732919 2 Atom 0.032128 -0.022583 -0.009545 3 Atom -0.055457 0.067044 -0.011587 4 Atom 0.259999 0.218534 -0.478533 5 Atom 0.042080 -0.037899 -0.004181 6 Atom -0.367596 -0.365587 0.733183 7 Atom -0.055494 0.067085 -0.011591 8 Atom 0.032203 -0.022630 -0.009573 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014930 0.000000 0.000000 2 Atom 0.063091 0.000000 0.000000 3 Atom -0.003714 0.000000 0.000000 4 Atom -0.000019 0.000000 0.000000 5 Atom 0.000041 0.000000 0.000000 6 Atom -0.014936 0.000000 0.000000 7 Atom 0.003665 0.000000 0.000000 8 Atom -0.063071 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3814 -51.184 -18.264 -17.073 0.7311 -0.6823 0.0000 1 C(13) Bbb -0.3515 -47.167 -16.830 -15.733 0.6823 0.7311 0.0000 Bcc 0.7329 98.351 35.094 32.806 0.0000 0.0000 1.0000 Baa -0.0640 -34.144 -12.183 -11.389 -0.5487 0.8360 0.0000 2 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 0.0000 0.0000 1.0000 Bcc 0.0735 39.237 14.001 13.088 0.8360 0.5487 0.0000 Baa -0.0556 -29.649 -10.580 -9.890 0.9995 0.0303 0.0000 3 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0672 35.832 12.786 11.952 -0.0303 0.9995 0.0000 Baa -0.4785 -64.215 -22.913 -21.420 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2185 29.325 10.464 9.782 0.0005 1.0000 0.0000 Bcc 0.2600 34.889 12.449 11.638 1.0000 -0.0005 0.0000 Baa -0.0379 -20.221 -7.215 -6.745 -0.0005 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.231 -0.796 -0.744 0.0000 0.0000 1.0000 Bcc 0.0421 22.452 8.011 7.489 1.0000 0.0005 0.0000 Baa -0.3816 -51.202 -18.270 -17.079 0.7304 0.6830 0.0000 6 C(13) Bbb -0.3516 -47.184 -16.837 -15.739 -0.6830 0.7304 0.0000 Bcc 0.7332 98.386 35.107 32.818 0.0000 0.0000 1.0000 Baa -0.0556 -29.668 -10.586 -9.896 0.9996 -0.0299 0.0000 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.852 12.793 11.959 0.0299 0.9996 0.0000 Baa -0.0640 -34.140 -12.182 -11.388 0.5483 0.8363 0.0000 8 H(1) Bbb -0.0096 -5.108 -1.823 -1.704 0.0000 0.0000 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8363 -0.5483 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|UHF|3-21G|C3H5(2)|KFL13|07-Dec-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title C ard Required||0,2|C,-4.6538733934,-0.0181180259,0.|H,-4.0907756032,-0. 9306631604,0.|H,-5.7248846261,-0.0971839378,0.|C,-4.0254354643,1.21983 01637,0.|H,-2.9500764813,1.2377454702,0.|C,-4.6943865823,2.4366016254, 0.|H,-5.767372968,2.480323404,0.|H,-4.1615017114,3.3675046208,0.||Vers ion=EM64W-G09RevD.01|State=2-A"|HF=-115.82304|S2=0.974544|S2-1=0.|S2A= 0.758967|RMSD=2.043e-009|RMSF=1.056e-004|Dipole=0.0114534,0.0001522,0. |Quadrupole=1.1924262,1.1129819,-2.3054081,0.0016036,0.,0.|PG=CS [SG(C 3H5)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 13:43:34 2015.