Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/22323/Gau-13108.inp -scrdir=/home/scan-user-1/run/22323/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 13109. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 19-Dec-2009 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3292262.cx1/rwf --------------------------------- # opt uhf/3-21g geom=connectivity --------------------------------- 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=1,116=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=1,116=2/1,2,3; 4/5=5,16=3/1; 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 H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 4 B6 1 A5 2 D4 0 C 4 B7 1 A6 2 D5 0 Variables: B1 1.07229 B2 1.07397 B3 1.38852 B4 1.07557 B5 2.15171 B6 2.1502 B7 1.38851 A1 117.45893 A2 121.41342 A3 117.84864 A4 149.4692 A5 98.99026 A6 124.30063 D1 -180. D2 0. D3 -179.99218 D4 179.99661 D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 estimate D2E/DX2 ! ! R2 R(1,3) 1.074 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(4,5) 1.0756 estimate D2E/DX2 ! ! R5 R(4,8) 1.3885 estimate D2E/DX2 ! ! R6 R(6,8) 1.0723 estimate D2E/DX2 ! ! R7 R(7,8) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4589 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4134 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1276 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8486 estimate D2E/DX2 ! ! A5 A(1,4,8) 124.3006 estimate D2E/DX2 ! ! A6 A(5,4,8) 117.8507 estimate D2E/DX2 ! ! A7 A(4,8,6) 121.4158 estimate D2E/DX2 ! ! A8 A(4,8,7) 121.1344 estimate D2E/DX2 ! ! A9 A(6,8,7) 117.4498 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,8) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,8,6) 179.9907 estimate D2E/DX2 ! ! D6 D(1,4,8,7) -0.0078 estimate D2E/DX2 ! ! D7 D(5,4,8,6) -0.0093 estimate D2E/DX2 ! ! D8 D(5,4,8,7) 179.9922 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 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072289 3 1 0 0.952975 0.000000 -0.495220 4 6 0 -1.185002 0.000000 -0.723709 5 1 0 -2.109467 0.000000 -0.173974 6 1 0 -2.197015 -0.000149 -2.622568 7 1 0 -0.364820 0.000126 -2.711337 8 6 0 -1.254941 0.000000 -2.110455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834461 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116628 2.450106 3.079245 1.075567 0.000000 6 H 3.421219 4.298703 3.801059 2.151706 2.450159 7 H 2.735770 3.801173 2.578325 2.150200 3.079285 8 C 2.455381 3.421219 2.735668 1.388508 2.116642 6 7 8 6 H 0.000000 7 H 1.834344 0.000000 8 C 1.072271 1.073952 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227695 -0.198610 0.000011 2 1 0 2.149357 0.349425 0.000000 3 1 0 1.289096 -1.270820 0.000042 4 6 0 0.000005 0.450051 -0.000014 5 1 0 0.000034 1.525618 -0.000044 6 1 0 -2.149346 0.349418 0.000127 7 1 0 -1.289229 -1.270772 -0.000098 8 6 0 -1.227686 -0.198585 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8034009 10.3487077 8.7049274 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0267687977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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 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. Keep R1 and R2 ints in memory in canonical form, NReq=1317776. SCF Done: E(UHF) = -115.823040104 A.U. after 14 cycles Convg = 0.5573D-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 (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 -11.16513 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65682 -0.60322 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30867 0.32954 0.37779 Alpha virt. eigenvalues -- 0.39119 0.53008 0.58434 0.87935 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02667 1.08347 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30905 1.34489 1.38285 1.41030 Alpha virt. eigenvalues -- 1.56115 1.60755 1.73851 1.82611 2.07170 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74873 -0.64757 -0.59272 -0.52853 -0.50413 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27092 0.28821 0.31855 0.34896 Beta virt. eigenvalues -- 0.38796 0.39229 0.53164 0.59061 0.88560 Beta virt. eigenvalues -- 0.90774 1.00469 1.03562 1.09282 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35479 1.38390 Beta virt. eigenvalues -- 1.41727 1.56674 1.61111 1.74688 1.86434 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343589 0.389380 0.392800 0.386964 -0.036116 0.002233 2 H 0.389380 0.463693 -0.020249 -0.045925 -0.001181 -0.000043 3 H 0.392800 -0.020249 0.465828 -0.051644 0.001809 0.000019 4 C 0.386964 -0.045925 -0.051644 5.309712 0.398693 -0.045922 5 H -0.036116 -0.001181 0.001809 0.398693 0.444030 -0.001181 6 H 0.002233 -0.000043 0.000019 -0.045922 -0.001181 0.463705 7 H 0.001489 0.000019 0.001593 -0.051632 0.001809 -0.020260 8 C -0.089405 0.002233 0.001490 0.386990 -0.036113 0.389378 7 8 1 C 0.001489 -0.089405 2 H 0.000019 0.002233 3 H 0.001593 0.001490 4 C -0.051632 0.386990 5 H 0.001809 -0.036113 6 H -0.020260 0.389378 7 H 0.465832 0.392798 8 C 0.392798 5.343557 Mulliken atomic charges: 1 1 C -0.390934 2 H 0.212074 3 H 0.208353 4 C -0.287238 5 H 0.228251 6 H 0.212070 7 H 0.208352 8 C -0.390928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029493 4 C -0.058987 8 C 0.029494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159773 -0.018092 -0.018444 -0.008410 -0.004159 -0.000020 2 H -0.018092 -0.074777 0.002513 0.002571 0.000210 0.000005 3 H -0.018444 0.002513 -0.072380 0.002703 -0.000001 -0.000010 4 C -0.008410 0.002571 0.002703 -0.881477 0.015426 0.002571 5 H -0.004159 0.000210 -0.000001 0.015426 0.050414 0.000210 6 H -0.000020 0.000005 -0.000010 0.002571 0.000210 -0.074774 7 H 0.000024 -0.000010 -0.000069 0.002702 -0.000001 0.002514 8 C -0.030212 -0.000020 0.000024 -0.008406 -0.004158 -0.018092 7 8 1 C 0.000024 -0.030212 2 H -0.000010 -0.000020 3 H -0.000069 0.000024 4 C 0.002702 -0.008406 5 H -0.000001 -0.004158 6 H 0.002514 -0.018092 7 H -0.072377 -0.018443 8 C -0.018443 1.159746 Mulliken atomic spin densities: 1 1 C 1.080461 2 H -0.087600 3 H -0.085664 4 C -0.872320 5 H 0.057942 6 H -0.087597 7 H -0.085660 8 C 1.080439 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6635 ZZ= -22.3676 XY= 0.0003 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4983 YY= 1.6029 ZZ= -3.1012 XY= 0.0003 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.4369 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9621 XXZ= 0.0005 XZZ= -0.0001 YZZ= 0.0199 YYZ= -0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9657 YYYY= -45.4728 ZZZZ= -23.3131 XXXY= 0.0018 XXXZ= -0.0012 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -34.6753 XXZZ= -35.6066 YYZZ= -13.2319 XXYZ= 0.0004 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 6.502676879766D+01 E-N=-5.939324107975D+02 KE= 1.727144717886D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61520 74.08226 69.25298 2 H(1) -0.02193 -98.03964 -34.98298 -32.70250 3 H(1) -0.02146 -95.93845 -34.23322 -32.00162 4 C(13) -0.16276 -182.97165 -65.28883 -61.03277 5 H(1) 0.01482 66.25443 23.64123 22.10010 6 H(1) -0.02193 -98.03490 -34.98129 -32.70092 7 H(1) -0.02146 -95.93453 -34.23182 -32.00031 8 C(13) 0.18467 207.60607 74.07901 69.24993 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367582 -0.365507 0.733088 2 Atom 0.032158 -0.022609 -0.009549 3 Atom -0.055476 0.067067 -0.011591 4 Atom 0.260060 0.218548 -0.478609 5 Atom 0.042089 -0.037912 -0.004177 6 Atom 0.032161 -0.022613 -0.009547 7 Atom -0.055476 0.067065 -0.011590 8 Atom -0.367578 -0.365500 0.733078 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014907 -0.000023 0.000035 2 Atom 0.063096 -0.000002 0.000001 3 Atom -0.003685 -0.000001 -0.000001 4 Atom 0.000001 0.000002 -0.000019 5 Atom -0.000003 0.000000 0.000001 6 Atom -0.063094 -0.000010 0.000004 7 Atom 0.003704 0.000004 0.000007 8 Atom -0.014913 0.000079 -0.000107 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.7312 -0.6821 0.0000 1 C(13) Bbb -0.3516 -47.181 -16.836 -15.738 0.6821 0.7312 0.0000 Bcc 0.7331 98.373 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0640 -34.152 -12.186 -11.392 -0.5486 0.8361 0.0000 2 H(1) Bbb -0.0095 -5.095 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.246 14.004 13.091 0.8361 0.5486 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 0.0300 0.0000 3 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9995 0.0000 Baa -0.4786 -64.225 -22.917 -21.423 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2185 29.327 10.465 9.782 0.0000 1.0000 0.0000 Bcc 0.2601 34.898 12.452 11.641 1.0000 0.0000 0.0000 Baa -0.0379 -20.228 -7.218 -6.747 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.457 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.0640 -34.152 -12.186 -11.392 0.5486 0.8361 0.0000 6 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0001 -0.0001 1.0000 Bcc 0.0736 39.246 14.004 13.091 0.8361 -0.5486 -0.0001 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 -0.0302 -0.0001 7 H(1) Bbb -0.0116 -6.184 -2.206 -2.063 0.0001 -0.0001 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0302 0.9995 0.0001 Baa -0.3815 -51.192 -18.267 -17.076 0.7313 0.6821 0.0000 8 C(13) Bbb -0.3516 -47.180 -16.835 -15.738 -0.6821 0.7313 0.0001 Bcc 0.7331 98.372 35.102 32.813 0.0001 -0.0001 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014143 0.000002345 0.000018386 2 1 0.000008353 0.000000060 -0.000021127 3 1 -0.000007467 0.000000090 0.000005709 4 6 -0.000005830 0.000000630 0.000011263 5 1 -0.000006477 -0.000003164 -0.000000091 6 1 0.000002374 0.000003535 0.000005282 7 1 0.000011305 -0.000002958 0.000012000 8 6 -0.000016401 -0.000000537 -0.000031422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031422 RMS 0.000011076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021127 RMS 0.000009593 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. Eigenvalues --- 0.02241 0.02241 0.02241 0.02241 0.02241 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.36535 0.36733 0.36735 0.36942 Eigenvalues --- 0.36945 0.47577 0.475791000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05781006D-08 EMin= 2.24063304D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011014 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 -0.00002 0.00000 -0.00006 -0.00006 2.02628 R2 2.02950 -0.00001 0.00000 -0.00003 -0.00003 2.02948 R3 2.62392 0.00001 0.00000 0.00003 0.00003 2.62395 R4 2.03253 0.00001 0.00000 0.00002 0.00002 2.03254 R5 2.62390 0.00001 0.00000 0.00003 0.00003 2.62393 R6 2.02630 0.00000 0.00000 -0.00001 -0.00001 2.02629 R7 2.02947 0.00000 0.00000 0.00001 0.00001 2.02948 A1 2.05005 -0.00001 0.00000 -0.00004 -0.00004 2.05000 A2 2.11906 0.00001 0.00000 0.00006 0.00006 2.11913 A3 2.11408 0.00000 0.00000 -0.00002 -0.00002 2.11405 A4 2.05685 0.00001 0.00000 0.00006 0.00006 2.05690 A5 2.16946 -0.00002 0.00000 -0.00007 -0.00007 2.16938 A6 2.05688 0.00000 0.00000 0.00001 0.00001 2.05690 A7 2.11911 0.00001 0.00000 0.00004 0.00004 2.11914 A8 2.11419 -0.00002 0.00000 -0.00012 -0.00012 2.11407 A9 2.04989 0.00001 0.00000 0.00008 0.00008 2.04997 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 3.14143 0.00000 0.00000 0.00014 0.00014 3.14157 D6 -0.00014 0.00000 0.00000 0.00011 0.00011 -0.00002 D7 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00003 D8 3.14146 0.00000 0.00000 0.00012 0.00012 3.14157 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000268 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-5.289050D-09 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) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,8) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0723 -DE/DX = 0.0 ! ! R7 R(7,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4589 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1276 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8486 -DE/DX = 0.0 ! ! A5 A(1,4,8) 124.3006 -DE/DX = 0.0 ! ! A6 A(5,4,8) 117.8507 -DE/DX = 0.0 ! ! A7 A(4,8,6) 121.4158 -DE/DX = 0.0 ! ! A8 A(4,8,7) 121.1344 -DE/DX = 0.0 ! ! A9 A(6,8,7) 117.4498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,8,6) 179.9907 -DE/DX = 0.0 ! ! D6 D(1,4,8,7) -0.0078 -DE/DX = 0.0 ! ! D7 D(5,4,8,6) -0.0093 -DE/DX = 0.0 ! ! D8 D(5,4,8,7) 179.9922 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072289 3 1 0 0.952975 0.000000 -0.495220 4 6 0 -1.185002 0.000000 -0.723709 5 1 0 -2.109467 0.000000 -0.173974 6 1 0 -2.197015 -0.000149 -2.622568 7 1 0 -0.364820 0.000126 -2.711337 8 6 0 -1.254941 0.000000 -2.110455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834461 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116628 2.450106 3.079245 1.075567 0.000000 6 H 3.421219 4.298703 3.801059 2.151706 2.450159 7 H 2.735770 3.801173 2.578325 2.150200 3.079285 8 C 2.455381 3.421219 2.735668 1.388508 2.116642 6 7 8 6 H 0.000000 7 H 1.834344 0.000000 8 C 1.072271 1.073952 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227695 0.198610 0.000011 2 1 0 -2.149357 -0.349425 0.000000 3 1 0 -1.289096 1.270820 0.000042 4 6 0 -0.000005 -0.450051 -0.000014 5 1 0 -0.000034 -1.525618 -0.000044 6 1 0 2.149346 -0.349418 0.000127 7 1 0 1.289229 1.270772 -0.000098 8 6 0 1.227686 0.198585 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8034009 10.3487077 8.7049274 B after Tr= -1.508328 -0.000002 -1.802289 Rot= -0.349617 0.349604 0.614640 -0.614624 Ang= 220.93 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 H,4,B6,1,A5,2,D4,0 C,4,B7,1,A6,2,D5,0 Variables: B1=1.07228928 B2=1.07396665 B3=1.38851857 B4=1.075567 B5=2.15170559 B6=2.15019989 B7=1.38850825 A1=117.45893001 A2=121.41342467 A3=117.84864275 A4=149.46919768 A5=98.99026013 A6=124.3006263 D1=180. D2=0. D3=-179.99219157 D4=179.99659245 D5=180. 1\1\GINC-CX1-14-33-1\FOpt\UHF\3-21G\C3H5(2)\SCAN-USER-1\19-Dec-2009\0\ \# opt uhf/3-21g geom=connectivity\\allyl fragment optimsation\\0,2\C, 0.,0.,0.\H,0.,0.0000002051,1.07228928\H,0.9529752745,0.,-0.4952196397\ C,-1.1850015965,0.,-0.7237092203\H,-2.109466576,0.,-0.1739739447\H,-2. 1970150594,-0.0001492116,-2.6225682658\H,-0.3648204574,0.0001258318,-2 .7113365621\C,-1.2549405504,0.,-2.1104549443\\Version=EM64L-G09RevA.02 \State=2-A\HF=-115.8230401\S2=0.974625\S2-1=0.\S2A=0.758971\RMSD=5.573 e-09\RMSF=1.108e-05\Dipole=-0.0098683,-0.000006,0.0058547\Quadrupole=1 .1711795,-2.3056446,1.1344651,0.0001871,-0.0342717,0.0000265\PG=C01 [X (C3H5)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 22.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 19 20:57:23 2009.