Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Physical computational day 2\allyl optimiz ation_3.chk Default route: MaxDisk=10GB --------------------------------- # 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=3,69=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 0.00003 -0.45006 0.00029 H 0. -1.52563 -0.00044 C 1.2277 0.19859 0.0001 H 1.28905 1.27079 -0.00043 H 2.14943 -0.34929 -0.00079 C -1.22773 0.19859 0.00002 H -1.28911 1.27078 -0.00004 H -2.14941 -0.34938 -0.00076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(3,4) 1.0739 estimate D2E/DX2 ! ! R5 R(3,5) 1.0723 estimate D2E/DX2 ! ! R6 R(6,7) 1.0739 estimate D2E/DX2 ! ! R7 R(6,8) 1.0723 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8523 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8463 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3013 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.1251 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.422 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.4529 estimate D2E/DX2 ! ! A7 A(1,6,7) 121.1249 estimate D2E/DX2 ! ! A8 A(1,6,8) 121.419 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.4562 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.9239 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0033 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -0.0097 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.9302 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -179.9534 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0073 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -0.0199 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 179.9409 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 0.000034 -0.450062 0.000287 2 1 0 -0.000004 -1.525631 -0.000441 3 6 0 1.227703 0.198593 0.000100 4 1 0 1.289051 1.270788 -0.000427 5 1 0 2.149434 -0.349293 -0.000794 6 6 0 -1.227730 0.198590 0.000022 7 1 0 -1.289111 1.270784 -0.000035 8 1 0 -2.149411 -0.349375 -0.000761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388497 2.116651 0.000000 4 H 2.150091 3.079224 1.073949 0.000000 5 H 2.151761 2.450277 1.072272 1.834372 0.000000 6 C 1.388580 2.116660 2.455433 2.735653 3.421317 7 H 2.150164 3.079242 2.735680 2.578162 3.801084 8 H 2.151802 2.450210 3.421282 3.801046 4.298845 6 7 8 6 C 0.000000 7 H 1.073950 0.000000 8 H 1.072270 1.834402 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.450062 -0.000287 2 1 0 0.000004 -1.525631 0.000441 3 6 0 -1.227703 0.198593 -0.000100 4 1 0 -1.289051 1.270788 0.000427 5 1 0 -2.149434 -0.349293 0.000794 6 6 0 1.227730 0.198590 -0.000022 7 1 0 1.289111 1.270784 0.000035 8 1 0 2.149411 -0.349375 0.000761 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8038757 10.3483418 8.7046813 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0261432897 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823040018 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, 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 -11.16514 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65682 -0.60321 -0.54001 -0.50760 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53009 0.58433 0.87935 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02666 1.08345 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30905 1.34490 1.38285 1.41030 Alpha virt. eigenvalues -- 1.56114 1.60756 1.73849 1.82610 2.07172 Beta occ. eigenvalues -- -11.18025 -11.15336 -11.15310 -1.05743 -0.86917 Beta occ. eigenvalues -- -0.74873 -0.64757 -0.59270 -0.52855 -0.50412 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28822 0.31854 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53165 0.59060 0.88560 Beta virt. eigenvalues -- 0.90774 1.00469 1.03561 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13332 1.31475 1.35480 1.38390 Beta virt. eigenvalues -- 1.41728 1.56672 1.61112 1.74686 1.86433 Beta virt. eigenvalues -- 2.06957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309709 0.398684 0.386997 -0.051651 -0.045911 0.386966 2 H 0.398684 0.444042 -0.036112 0.001809 -0.001181 -0.036116 3 C 0.386997 -0.036112 5.343539 0.392802 0.389379 -0.089393 4 H -0.051651 0.001809 0.392802 0.465845 -0.020256 0.001489 5 H -0.045911 -0.001181 0.389379 -0.020256 0.463677 0.002232 6 C 0.386966 -0.036116 -0.089393 0.001489 0.002232 5.343585 7 H -0.051645 0.001809 0.001491 0.001594 0.000019 0.392795 8 H -0.045910 -0.001180 0.002232 0.000019 -0.000043 0.389375 7 8 1 C -0.051645 -0.045910 2 H 0.001809 -0.001180 3 C 0.001491 0.002232 4 H 0.001594 0.000019 5 H 0.000019 -0.000043 6 C 0.392795 0.389375 7 H 0.465843 -0.020254 8 H -0.020254 0.463680 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881525 0.015427 -0.008401 0.002704 0.002570 -0.008408 2 H 0.015427 0.050417 -0.004158 -0.000001 0.000210 -0.004160 3 C -0.008401 -0.004158 1.159690 -0.018444 -0.018090 -0.030206 4 H 0.002704 -0.000001 -0.018444 -0.072375 0.002513 0.000024 5 H 0.002570 0.000210 -0.018090 0.002513 -0.074770 -0.000020 6 C -0.008408 -0.004160 -0.030206 0.000024 -0.000020 1.159855 7 H 0.002703 -0.000001 0.000024 -0.000069 -0.000010 -0.018447 8 H 0.002570 0.000210 -0.000020 -0.000010 0.000005 -0.018094 7 8 1 C 0.002703 0.002570 2 H -0.000001 0.000210 3 C 0.000024 -0.000020 4 H -0.000069 -0.000010 5 H -0.000010 0.000005 6 C -0.018447 -0.018094 7 H -0.072384 0.002513 8 H 0.002513 -0.074779 Mulliken charges and spin densities: 1 2 1 C -0.287239 -0.872360 2 H 0.228245 0.057944 3 C -0.390935 1.080394 4 H 0.208348 -0.085658 5 H 0.212083 -0.087592 6 C -0.390932 1.080545 7 H 0.208348 -0.085669 8 H 0.212082 -0.087604 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058994 -0.814417 3 C 0.029496 0.907145 6 C 0.029498 0.907272 Electronic spatial extent (au): = 179.1761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0291 Z= 0.0023 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7676 YY= -17.6639 ZZ= -22.3676 XY= -0.0001 XZ= -0.0007 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4988 YY= 1.6025 ZZ= -3.1012 XY= -0.0001 XZ= -0.0007 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= 0.4369 ZZZ= 0.0031 XYY= 0.0002 XXY= -0.9625 XXZ= 0.0089 XZZ= -0.0001 YZZ= -0.0199 YYZ= 0.0036 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9631 YYYY= -45.4735 ZZZZ= -23.3132 XXXY= -0.0005 XXXZ= -0.0024 YYYX= -0.0002 YYYZ= -0.0019 ZZZX= -0.0008 ZZZY= -0.0008 XXYY= -34.6776 XXZZ= -35.6074 YYZZ= -13.2319 XXYZ= -0.0016 YYXZ= -0.0011 ZZXY= -0.0001 N-N= 6.502614328975D+01 E-N=-3.990522548022D+02 KE= 1.155874587591D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16277 -182.98651 -65.29413 -61.03773 2 H(1) 0.01482 66.25701 23.64215 22.10096 3 C(13) 0.18466 207.59647 74.07558 69.24673 4 H(1) -0.02146 -95.92960 -34.23006 -31.99867 5 H(1) -0.02193 -98.03274 -34.98052 -32.70020 6 C(13) 0.18470 207.63423 74.08905 69.25932 7 H(1) -0.02146 -95.94308 -34.23488 -32.00317 8 H(1) -0.02193 -98.04580 -34.98518 -32.70456 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260073 0.218558 -0.478632 2 Atom 0.042092 -0.037915 -0.004177 3 Atom -0.367563 -0.365477 0.733040 4 Atom -0.055473 0.067062 -0.011589 5 Atom 0.032175 -0.022628 -0.009547 6 Atom -0.367614 -0.365533 0.733147 7 Atom -0.055484 0.067075 -0.011591 8 Atom 0.032170 -0.022621 -0.009549 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000010 0.000023 -0.000240 2 Atom 0.000006 0.000002 0.000040 3 Atom 0.014909 0.000726 -0.000105 4 Atom -0.003678 0.000029 0.000045 5 Atom 0.063083 -0.000055 -0.000060 6 Atom -0.014901 -0.000672 0.000150 7 Atom 0.003683 -0.000029 0.000005 8 Atom -0.063098 0.000048 -0.000045 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.228 -22.918 -21.424 0.0000 0.0003 1.0000 1 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0002 1.0000 -0.0003 Bcc 0.2601 34.899 12.453 11.641 1.0000 -0.0002 0.0000 Baa -0.0379 -20.230 -7.218 -6.748 -0.0001 1.0000 -0.0012 2 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0012 1.0000 Bcc 0.0421 22.458 8.014 7.491 1.0000 0.0001 0.0000 Baa -0.3815 -51.189 -18.266 -17.075 0.7314 -0.6820 -0.0005 3 C(13) Bbb -0.3516 -47.178 -16.834 -15.737 0.6820 0.7314 -0.0004 Bcc 0.7330 98.367 35.100 32.812 0.0007 -0.0001 1.0000 Baa -0.0556 -29.657 -10.582 -9.892 0.9996 0.0300 -0.0007 4 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0007 -0.0005 1.0000 Bcc 0.0672 35.840 12.789 11.955 -0.0300 0.9996 0.0006 Baa -0.0640 -34.149 -12.185 -11.391 -0.5484 0.8362 0.0004 5 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0010 0.0002 1.0000 Bcc 0.0736 39.243 14.003 13.090 0.8362 0.5484 -0.0009 Baa -0.3815 -51.195 -18.268 -17.077 0.7313 0.6820 0.0003 6 C(13) Bbb -0.3516 -47.186 -16.837 -15.740 -0.6820 0.7313 -0.0005 Bcc 0.7331 98.381 35.105 32.816 -0.0006 0.0001 1.0000 Baa -0.0556 -29.663 -10.584 -9.894 0.9995 -0.0300 0.0007 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0007 0.0000 1.0000 Bcc 0.0672 35.847 12.791 11.957 0.0300 0.9995 0.0000 Baa -0.0640 -34.155 -12.187 -11.393 0.5485 0.8361 0.0002 8 H(1) Bbb -0.0095 -5.095 -1.818 -1.699 -0.0008 0.0003 1.0000 Bcc 0.0736 39.250 14.005 13.092 0.8361 -0.5485 0.0008 --------------------------------------------------------------------------------- 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 -0.000047217 -0.000020043 -0.000082003 2 1 0.000004947 -0.000004937 0.000043701 3 6 0.000015447 0.000018196 -0.000037999 4 1 -0.000000543 0.000007458 0.000029057 5 1 -0.000012531 -0.000002843 0.000024656 6 6 0.000031787 -0.000003852 -0.000006694 7 1 -0.000000911 0.000005618 0.000012687 8 1 0.000009021 0.000000403 0.000016596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082003 RMS 0.000026317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044722 RMS 0.000019137 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 0.02241 0.02241 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.36535 0.36735 0.36735 0.36944 Eigenvalues --- 0.36945 0.47567 0.47581 RFO step: Lambda=-2.72146415D-07 EMin= 2.23982277D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059740 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00000 0.00000 0.00001 0.00001 2.03254 R2 2.62388 0.00001 0.00000 0.00003 0.00003 2.62391 R3 2.62404 -0.00003 0.00000 -0.00007 -0.00007 2.62396 R4 2.02947 0.00001 0.00000 0.00002 0.00002 2.02949 R5 2.02630 -0.00001 0.00000 -0.00003 -0.00003 2.02628 R6 2.02947 0.00001 0.00000 0.00002 0.00002 2.02949 R7 2.02630 -0.00001 0.00000 -0.00002 -0.00002 2.02627 A1 2.05691 0.00001 0.00000 0.00003 0.00003 2.05694 A2 2.05681 0.00002 0.00000 0.00009 0.00009 2.05690 A3 2.16947 -0.00003 0.00000 -0.00012 -0.00012 2.16935 A4 2.11403 0.00000 0.00000 0.00003 0.00003 2.11406 A5 2.11921 -0.00001 0.00000 -0.00007 -0.00007 2.11914 A6 2.04994 0.00001 0.00000 0.00004 0.00004 2.04998 A7 2.11403 0.00000 0.00000 0.00002 0.00002 2.11405 A8 2.11916 -0.00001 0.00000 -0.00004 -0.00004 2.11912 A9 2.05000 0.00000 0.00000 0.00002 0.00002 2.05001 D1 3.14026 0.00004 0.00000 0.00200 0.00200 -3.14093 D2 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D3 -0.00017 0.00001 0.00000 0.00026 0.00026 0.00009 D4 -3.14038 -0.00004 0.00000 -0.00182 -0.00182 3.14099 D5 -3.14078 -0.00003 0.00000 -0.00136 -0.00136 3.14104 D6 0.00013 -0.00001 0.00000 -0.00023 -0.00023 -0.00010 D7 -0.00035 0.00001 0.00000 0.00038 0.00038 0.00003 D8 3.14056 0.00003 0.00000 0.00151 0.00151 -3.14112 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.360689D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3886 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0739 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0723 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8523 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8463 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.3013 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1251 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.422 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4529 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.1249 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.419 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4562 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0033 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.0097 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0698 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0466 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0073 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -0.0199 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -180.0591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000034 -0.450062 0.000287 2 1 0 -0.000004 -1.525631 -0.000441 3 6 0 1.227703 0.198593 0.000100 4 1 0 1.289051 1.270788 -0.000427 5 1 0 2.149434 -0.349293 -0.000794 6 6 0 -1.227730 0.198590 0.000022 7 1 0 -1.289111 1.270784 -0.000035 8 1 0 -2.149411 -0.349375 -0.000761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.388497 2.116651 0.000000 4 H 2.150091 3.079224 1.073949 0.000000 5 H 2.151761 2.450277 1.072272 1.834372 0.000000 6 C 1.388580 2.116660 2.455433 2.735653 3.421317 7 H 2.150164 3.079242 2.735680 2.578162 3.801084 8 H 2.151802 2.450210 3.421282 3.801046 4.298845 6 7 8 6 C 0.000000 7 H 1.073950 0.000000 8 H 1.072270 1.834402 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000034 -0.450062 -0.000287 2 1 0 0.000004 -1.525631 0.000441 3 6 0 -1.227703 0.198593 -0.000100 4 1 0 -1.289051 1.270788 0.000427 5 1 0 -2.149434 -0.349293 0.000794 6 6 0 1.227730 0.198590 -0.000022 7 1 0 1.289111 1.270784 0.000035 8 1 0 2.149411 -0.349375 0.000761 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8038757 10.3483418 8.7046813 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|UHF|3-21G|C3H5(2)|AS11511|03-Dec -2013|0||# opt uhf/3-21g geom=connectivity||Title Card Required||0,2|C ,0.000034,-0.450062,0.000287|H,-0.000004,-1.525631,-0.000441|C,1.22770 3,0.198593,0.0001|H,1.289051,1.270788,-0.000427|H,2.149434,-0.349293,- 0.000794|C,-1.22773,0.19859,0.000022|H,-1.289111,1.270784,-0.000035|H, -2.149411,-0.349375,-0.000761||Version=EM64W-G09RevD.01|State=2-A|HF=- 115.82304|S2=0.974651|S2-1=0.|S2A=0.758973|RMSD=5.735e-009|RMSF=2.632e -005|Dipole=-0.0000064,-0.011466,-0.0008891|Quadrupole=1.1143129,1.191 3846,-2.3056975,0.0000903,-0.0005074,0.0005964|PG=C01 [X(C3H5)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 13:26:18 2013.