Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\HF 3-21G\Allyl Fragment\allyl fragment.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt uhf/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=2,16=1,25=1,30=1,71=1,75=-5,116=2/1,2,3; 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=2,16=1,25=1,30=1,71=1,75=-5,116=2/1,2,3; 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 optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. -1.22767 -0.19862 H 0. -2.1493 0.34938 H 0. -1.28904 -1.2708 C 0. 0. 0.45011 H 0. 0. 1.52565 C 0. 1.22767 -0.19862 H 0. 2.1493 0.34938 H 0. 1.28904 -1.2708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 estimate D2E/DX2 ! ! R2 R(1,3) 1.0739 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(4,5) 1.0755 estimate D2E/DX2 ! ! R5 R(4,6) 1.3885 estimate D2E/DX2 ! ! R6 R(6,7) 1.0722 estimate D2E/DX2 ! ! R7 R(6,8) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.46 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4112 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1287 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.853 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.2939 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.853 estimate D2E/DX2 ! ! A7 A(4,6,7) 121.4112 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.1287 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.46 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) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.000000 -1.227672 -0.198623 2 1 0 0.000000 -2.149303 0.349379 3 1 0 0.000000 -1.289037 -1.270797 4 6 0 0.000000 0.000000 0.450109 5 1 0 0.000000 0.000000 1.525653 6 6 0 0.000000 1.227672 -0.198623 7 1 0 0.000000 2.149303 0.349379 8 1 0 0.000000 1.289037 -1.270797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072245 0.000000 3 H 1.073929 1.834401 0.000000 4 C 1.388535 2.151662 2.150147 0.000000 5 H 2.116673 2.450127 3.079244 1.075544 0.000000 6 C 2.455344 3.421150 2.735577 1.388535 2.116673 7 H 3.421150 4.298606 3.800941 2.151662 2.450127 8 H 2.735577 3.800941 2.578074 2.150147 3.079244 6 7 8 6 C 0.000000 7 H 1.072245 0.000000 8 H 1.073929 1.834401 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.227672 -0.198623 2 1 0 0.000000 2.149303 0.349379 3 1 0 0.000000 1.289037 -1.270797 4 6 0 0.000000 0.000000 0.450109 5 1 0 0.000000 0.000000 1.525653 6 6 0 0.000000 -1.227672 -0.198623 7 1 0 0.000000 -2.149303 0.349379 8 1 0 0.000000 -1.289037 -1.270797 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7980392 10.3491657 8.7051162 Standard basis: 3-21G (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0271178698 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 1.51D-02 NBF= 18 2 4 13 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 4 13 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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 2-A2. 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=1083932. 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) = -115.823040105 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) The electronic state is 2-A2. Alpha occ. eigenvalues -- -11.17295 -11.17268 -11.16513 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65683 -0.60322 -0.53999 -0.50763 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28173 0.30867 0.32956 0.37781 Alpha virt. eigenvalues -- 0.39119 0.53007 0.58431 0.87936 0.90294 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02665 1.08346 1.12329 Alpha virt. eigenvalues -- 1.12845 1.30908 1.34492 1.38288 1.41031 Alpha virt. eigenvalues -- 1.56119 1.60756 1.73852 1.82613 2.07169 Beta occ. eigenvalues -- -11.18024 -11.15334 -11.15309 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74874 -0.64758 -0.59271 -0.52853 -0.50415 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27091 0.28822 0.31854 0.34897 Beta virt. eigenvalues -- 0.38798 0.39229 0.53163 0.59058 0.88562 Beta virt. eigenvalues -- 0.90774 1.00469 1.03560 1.09280 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31478 1.35482 1.38392 Beta virt. eigenvalues -- 1.41728 1.56678 1.61112 1.74690 1.86436 Beta virt. eigenvalues -- 2.06954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343591 0.389381 0.392804 0.386973 -0.036109 -0.089423 2 H 0.389381 0.463694 -0.020250 -0.045928 -0.001181 0.002234 3 H 0.392804 -0.020250 0.465814 -0.051638 0.001808 0.001489 4 C 0.386973 -0.045928 -0.051638 5.309734 0.398695 0.386973 5 H -0.036109 -0.001181 0.001808 0.398695 0.444011 -0.036109 6 C -0.089423 0.002234 0.001489 0.386973 -0.036109 5.343591 7 H 0.002234 -0.000044 0.000019 -0.045928 -0.001181 0.389381 8 H 0.001489 0.000019 0.001594 -0.051638 0.001808 0.392804 7 8 1 C 0.002234 0.001489 2 H -0.000044 0.000019 3 H 0.000019 0.001594 4 C -0.045928 -0.051638 5 H -0.001181 0.001808 6 C 0.389381 0.392804 7 H 0.463694 -0.020250 8 H -0.020250 0.465814 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159770 -0.018093 -0.018444 -0.008406 -0.004157 -0.030216 2 H -0.018093 -0.074773 0.002513 0.002572 0.000210 -0.000020 3 H -0.018444 0.002513 -0.072376 0.002702 -0.000001 0.000024 4 C -0.008406 0.002572 0.002702 -0.881504 0.015426 -0.008406 5 H -0.004157 0.000210 -0.000001 0.015426 0.050412 -0.004157 6 C -0.030216 -0.000020 0.000024 -0.008406 -0.004157 1.159770 7 H -0.000020 0.000005 -0.000010 0.002572 0.000210 -0.018093 8 H 0.000024 -0.000010 -0.000069 0.002702 -0.000001 -0.018444 7 8 1 C -0.000020 0.000024 2 H 0.000005 -0.000010 3 H -0.000010 -0.000069 4 C 0.002572 0.002702 5 H 0.000210 -0.000001 6 C -0.018093 -0.018444 7 H -0.074773 0.002513 8 H 0.002513 -0.072376 Mulliken charges and spin densities: 1 2 1 C -0.390940 1.080458 2 H 0.212074 -0.087597 3 H 0.208360 -0.085661 4 C -0.287243 -0.872342 5 H 0.228255 0.057941 6 C -0.390940 1.080458 7 H 0.212074 -0.087597 8 H 0.208360 -0.085661 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029494 0.907200 4 C -0.058988 -0.814400 6 C 0.029494 0.907200 Electronic spatial extent (au): = 179.1690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0292 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3675 YY= -17.7686 ZZ= -17.6631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1011 YY= 1.4978 ZZ= 1.6033 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4368 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0199 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9624 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3130 YYYY= -155.9607 ZZZZ= -45.4734 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.6049 XXZZ= -13.2321 YYZZ= -34.6747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502711786982D+01 E-N=-3.990544248109D+02 KE= 1.155876817962D+02 Symmetry A1 KE= 7.311596672407D+01 Symmetry A2 KE= 1.174900324525D+00 Symmetry B1 KE= 1.977255987126D+00 Symmetry B2 KE= 3.931955876046D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18467 207.60797 74.07968 69.25056 2 H(1) -0.02193 -98.03511 -34.98136 -32.70099 3 H(1) -0.02146 -95.93669 -34.23259 -32.00103 4 C(13) -0.16276 -182.97707 -65.29077 -61.03458 5 H(1) 0.01482 66.25402 23.64108 22.09996 6 C(13) 0.18467 207.60797 74.07968 69.25056 7 H(1) -0.02193 -98.03511 -34.98136 -32.70099 8 H(1) -0.02146 -95.93669 -34.23259 -32.00103 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733093 -0.367577 -0.365516 2 Atom -0.009546 0.032158 -0.022612 3 Atom -0.011589 -0.055479 0.067068 4 Atom -0.478623 0.260053 0.218570 5 Atom -0.004177 0.042090 -0.037913 6 Atom 0.733093 -0.367577 -0.365516 7 Atom -0.009546 0.032158 -0.022612 8 Atom -0.011589 -0.055479 0.067068 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.014906 2 Atom 0.000000 0.000000 0.063099 3 Atom 0.000000 0.000000 -0.003681 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 -0.014906 7 Atom 0.000000 0.000000 -0.063099 8 Atom 0.000000 0.000000 0.003681 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.0000 0.7311 -0.6823 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.0000 0.6823 0.7311 Bcc 0.7331 98.374 35.102 32.814 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 -0.5486 0.8361 2 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.091 0.0000 0.8361 0.5486 Baa -0.0556 -29.660 -10.583 -9.893 0.0000 0.9995 0.0300 3 H(1) Bbb -0.0116 -6.183 -2.206 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 -0.0300 0.9995 Baa -0.4786 -64.227 -22.918 -21.424 1.0000 0.0000 0.0000 4 C(13) Bbb 0.2186 29.330 10.466 9.783 0.0000 0.0000 1.0000 Bcc 0.2601 34.897 12.452 11.640 0.0000 1.0000 0.0000 Baa -0.0379 -20.229 -7.218 -6.748 0.0000 0.0000 1.0000 5 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 1.0000 0.0000 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 1.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.0000 0.7311 0.6823 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.0000 -0.6823 0.7311 Bcc 0.7331 98.374 35.102 32.814 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.5486 0.8361 7 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.091 0.0000 0.8361 -0.5486 Baa -0.0556 -29.660 -10.583 -9.893 0.0000 0.9995 -0.0300 8 H(1) Bbb -0.0116 -6.183 -2.206 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.0300 0.9995 --------------------------------------------------------------------------------- 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 0.000000000 0.000009776 0.000033109 2 1 0.000000000 -0.000017892 -0.000003880 3 1 0.000000000 -0.000000225 -0.000017618 4 6 0.000000000 0.000000000 -0.000042675 5 1 0.000000000 0.000000000 0.000019454 6 6 0.000000000 -0.000009776 0.000033109 7 1 0.000000000 0.000017892 -0.000003880 8 1 0.000000000 0.000000225 -0.000017618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042675 RMS 0.000015645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019454 RMS 0.000009884 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02240 0.02240 0.02240 0.02240 0.02240 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.36538 0.36738 0.36738 0.36948 Eigenvalues --- 0.36948 0.47574 0.47574 RFO step: Lambda= 0.00000000D+00 EMin= 2.24040995D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02625 0.00001 0.00000 0.00004 0.00004 2.02629 R2 2.02943 0.00002 0.00000 0.00005 0.00005 2.02948 R3 2.62395 0.00000 0.00000 0.00000 0.00000 2.62396 R4 2.03248 0.00002 0.00000 0.00005 0.00005 2.03254 R5 2.62395 0.00000 0.00000 0.00000 0.00000 2.62396 R6 2.02625 0.00001 0.00000 0.00004 0.00004 2.02629 R7 2.02943 0.00002 0.00000 0.00005 0.00005 2.02948 A1 2.05006 -0.00001 0.00000 -0.00005 -0.00005 2.05001 A2 2.11903 0.00002 0.00000 0.00011 0.00011 2.11913 A3 2.11410 -0.00001 0.00000 -0.00006 -0.00006 2.11404 A4 2.05692 0.00000 0.00000 -0.00002 -0.00002 2.05691 A5 2.16934 0.00001 0.00000 0.00003 0.00003 2.16937 A6 2.05692 0.00000 0.00000 -0.00002 -0.00002 2.05691 A7 2.11903 0.00002 0.00000 0.00011 0.00011 2.11913 A8 2.11410 -0.00001 0.00000 -0.00006 -0.00006 2.11404 A9 2.05006 -0.00001 0.00000 -0.00005 -0.00005 2.05001 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000150 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.857001D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0755 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0722 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.46 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4112 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1287 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.853 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2939 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.853 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.4112 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1287 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.46 -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) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.227672 -0.198623 2 1 0 0.000000 -2.149303 0.349379 3 1 0 0.000000 -1.289037 -1.270797 4 6 0 0.000000 0.000000 0.450109 5 1 0 0.000000 0.000000 1.525653 6 6 0 0.000000 1.227672 -0.198623 7 1 0 0.000000 2.149303 0.349379 8 1 0 0.000000 1.289037 -1.270797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072245 0.000000 3 H 1.073929 1.834401 0.000000 4 C 1.388535 2.151662 2.150147 0.000000 5 H 2.116673 2.450127 3.079244 1.075544 0.000000 6 C 2.455344 3.421150 2.735577 1.388535 2.116673 7 H 3.421150 4.298606 3.800941 2.151662 2.450127 8 H 2.735577 3.800941 2.578074 2.150147 3.079244 6 7 8 6 C 0.000000 7 H 1.072245 0.000000 8 H 1.073929 1.834401 0.000000 Stoichiometry C3H5(2) Framework group C2V[C2(CH),SGV(C2H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.227672 -0.198623 2 1 0 0.000000 2.149303 0.349379 3 1 0 0.000000 1.289037 -1.270797 4 6 0 0.000000 0.000000 0.450109 5 1 0 0.000000 0.000000 1.525653 6 6 0 0.000000 -1.227672 -0.198623 7 1 0 0.000000 -2.149303 0.349379 8 1 0 0.000000 -1.289037 -1.270797 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7980392 10.3491657 8.7051162 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|UHF|3-21G|C3H5(2)|PM3412|20-Jan-20 15|0||# opt uhf/3-21g geom=connectivity integral=grid=ultrafine||allyl optimisation||0,2|C,0.,-1.22767202,-0.19862251|H,0.,-2.14930308,0.349 3794|H,0.,-1.28903692,-1.27079651|C,0.,0.,0.45010861|H,0.,0.,1.5256526 1|C,0.,1.22767202,-0.19862251|H,0.,2.14930308,0.3493794|H,0.,1.2890369 2,-1.27079651||Version=EM64W-G09RevD.01|State=2-A2|HF=-115.8230401|S2= 0.974644|S2-1=0.|S2A=0.758972|RMSD=6.647e-009|RMSF=1.565e-005|Dipole=0 .,0.,0.0114817|Quadrupole=-2.3055862,1.113597,1.1919892,0.,0.,0.|PG=C0 2V [C2(C1H1),SGV(C2H4)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 16:12:24 2015.