Entering Link 1 = C:\G09W\l1.exe PID= 248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\dl2310\3rdyearlab\allyl_fragment_HF3_21G.chk -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=1/1,2,3; 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=1/1,2,3; 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; ---------------------- allyl fragment HF3-21G ---------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -0.45406 2.19635 0.08688 H -0.21668 2.84308 -0.73183 C 0.36046 2.14595 1.16881 H 1.24095 2.75288 1.20434 H 0.12307 1.49922 1.98753 C -1.56924 1.42764 0.04188 H -2.21235 1.46744 -0.81236 H -1.80663 0.78091 0.86059 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9998 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.9998 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9999 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0001 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 -0.454063 2.196350 0.086880 2 1 0 -0.216676 2.843082 -0.731830 3 6 0 0.360459 2.145945 1.168814 4 1 0 1.240954 2.752877 1.204345 5 1 0 0.123071 1.499216 1.987525 6 6 0 -1.569245 1.427643 0.041878 7 1 0 -2.212352 1.467441 -0.812364 8 1 0 -1.806632 0.780913 0.860588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.355200 2.105120 2.347275 3.317347 2.579651 7 H 2.105120 2.425200 3.317347 4.200570 3.646175 8 H 2.105120 3.052261 2.579651 3.646175 2.347275 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 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 0.000000 0.471374 0.000000 2 1 0 0.000000 1.541374 0.000001 3 6 0 1.173638 -0.206226 0.000000 4 1 0 2.100285 0.328774 -0.000002 5 1 0 1.173638 -1.276226 0.000002 6 6 0 -1.173638 -0.206226 -0.000001 7 1 0 -2.100285 0.328774 0.000000 8 1 0 -1.173638 -1.276226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 52.7572942 11.2994350 9.3062450 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 66.4884701568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 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=1317702. SCF Done: E(UHF) = -115.818856954 A.U. after 14 cycles Convg = 0.5385D-08 -V/T = 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.9416 S= 0.5916 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9416, after 0.7567 ********************************************************************** 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 -- -11.16587 -11.16559 -11.15629 -1.09085 -0.94421 Alpha occ. eigenvalues -- -0.75831 -0.66657 -0.60581 -0.53328 -0.51606 Alpha occ. eigenvalues -- -0.47048 -0.33037 Alpha virt. eigenvalues -- 0.23683 0.28410 0.30163 0.33692 0.38625 Alpha virt. eigenvalues -- 0.39760 0.53303 0.59223 0.87887 0.91067 Alpha virt. eigenvalues -- 0.94044 1.00893 1.05390 1.09991 1.12134 Alpha virt. eigenvalues -- 1.12402 1.31870 1.34401 1.38430 1.42580 Alpha virt. eigenvalues -- 1.59516 1.61492 1.75823 1.85348 2.08150 Beta occ. eigenvalues -- -11.17020 -11.14682 -11.14654 -1.07480 -0.87083 Beta occ. eigenvalues -- -0.74964 -0.65466 -0.59470 -0.52239 -0.51266 Beta occ. eigenvalues -- -0.41263 Beta virt. eigenvalues -- 0.13279 0.27657 0.29036 0.31106 0.35606 Beta virt. eigenvalues -- 0.39626 0.39927 0.53556 0.59802 0.88378 Beta virt. eigenvalues -- 0.91554 1.00272 1.06227 1.10920 1.11092 Beta virt. eigenvalues -- 1.11434 1.12893 1.32505 1.35491 1.38477 Beta virt. eigenvalues -- 1.43153 1.60083 1.62145 1.76679 1.89087 Beta virt. eigenvalues -- 2.07954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347251 0.401500 0.380263 -0.051570 -0.058238 0.380263 2 H 0.401500 0.429703 -0.032664 -0.001477 0.001807 -0.032664 3 C 0.380263 -0.032664 5.364957 0.392816 0.400231 -0.118899 4 H -0.051570 -0.001477 0.392816 0.464246 -0.017098 0.003324 5 H -0.058238 0.001807 0.400231 -0.017098 0.460184 0.001286 6 C 0.380263 -0.032664 -0.118899 0.003324 0.001286 5.364957 7 H -0.051570 -0.001477 0.003324 -0.000066 0.000053 0.392816 8 H -0.058238 0.001807 0.001286 0.000053 0.002134 0.400231 7 8 1 C -0.051570 -0.058238 2 H -0.001477 0.001807 3 C 0.003324 0.001286 4 H -0.000066 0.000053 5 H 0.000053 0.002134 6 C 0.392816 0.400231 7 H 0.464246 -0.017098 8 H -0.017098 0.460184 Mulliken atomic charges: 1 1 C -0.289662 2 H 0.233465 3 C -0.391314 4 H 0.209772 5 H 0.209641 6 C -0.391314 7 H 0.209772 8 H 0.209641 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056197 3 C 0.028098 6 C 0.028098 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.820319 0.013641 -0.010714 0.002736 0.002776 -0.010714 2 H 0.013641 0.045231 -0.003290 0.000233 -0.000018 -0.003290 3 C -0.010714 -0.003290 1.141958 -0.016945 -0.017832 -0.041616 4 H 0.002736 0.000233 -0.016945 -0.073734 0.002055 -0.000026 5 H 0.002776 -0.000018 -0.017832 0.002055 -0.070972 0.000150 6 C -0.010714 -0.003290 -0.041616 -0.000026 0.000150 1.141958 7 H 0.002736 0.000233 -0.000026 0.000007 -0.000022 -0.016945 8 H 0.002776 -0.000018 0.000150 -0.000022 0.000056 -0.017832 7 8 1 C 0.002736 0.002776 2 H 0.000233 -0.000018 3 C -0.000026 0.000150 4 H 0.000007 -0.000022 5 H -0.000022 0.000056 6 C -0.016945 -0.017832 7 H -0.073734 0.002055 8 H 0.002055 -0.070972 Mulliken atomic spin densities: 1 1 C -0.817082 2 H 0.052722 3 C 1.051684 4 H -0.085697 5 H -0.083807 6 C 1.051684 7 H -0.085697 8 H -0.083807 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 170.8538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0564 Z= 0.0000 Tot= 0.0564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1983 YY= -17.4411 ZZ= -22.2130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0858 YY= 1.8430 ZZ= -2.9289 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.2889 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.2688 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0502 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -146.2713 YYYY= -45.6787 ZZZZ= -23.0703 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.2239 XXZZ= -33.2129 YYZZ= -13.2901 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.648847015680D+01 E-N=-5.985233405615D+02 KE= 1.730440011607D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.14652 -164.71388 -58.77401 -54.94264 2 H(1) 0.01371 61.29250 21.87069 20.44498 3 C(13) 0.17621 198.09492 70.68519 66.07735 4 H(1) -0.02136 -95.49019 -34.07327 -31.85210 5 H(1) -0.02114 -94.50021 -33.72002 -31.52188 6 C(13) 0.17621 198.09492 70.68519 66.07735 7 H(1) -0.02136 -95.49019 -34.07327 -31.85210 8 H(1) -0.02114 -94.50021 -33.72002 -31.52188 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.239146 0.207173 -0.446319 2 Atom 0.037775 -0.032762 -0.005012 3 Atom -0.358748 -0.362724 0.721472 4 Atom 0.032831 -0.023769 -0.009061 5 Atom -0.053395 0.065002 -0.011607 6 Atom -0.358748 -0.362724 0.721472 7 Atom 0.032831 -0.023769 -0.009061 8 Atom -0.053395 0.065002 -0.011607 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.016027 0.000002 0.000002 4 Atom 0.061723 0.000000 0.000000 5 Atom 0.003019 0.000000 0.000000 6 Atom -0.016027 0.000000 0.000000 7 Atom -0.061723 0.000000 0.000000 8 Atom -0.003019 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4463 -59.892 -21.371 -19.978 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2072 27.801 9.920 9.273 0.0000 1.0000 0.0000 Bcc 0.2391 32.091 11.451 10.704 1.0000 0.0000 0.0000 Baa -0.0328 -17.480 -6.237 -5.831 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0050 -2.674 -0.954 -0.892 0.0000 0.0000 1.0000 Bcc 0.0378 20.155 7.192 6.723 1.0000 0.0000 0.0000 Baa -0.3769 -50.574 -18.046 -16.870 -0.6622 0.7494 0.0000 3 C(13) Bbb -0.3446 -46.240 -16.500 -15.424 0.7494 0.6622 0.0000 Bcc 0.7215 96.815 34.546 32.294 0.0000 0.0000 1.0000 Baa -0.0634 -33.812 -12.065 -11.278 -0.5400 0.8417 0.0000 4 H(1) Bbb -0.0091 -4.835 -1.725 -1.613 0.0000 0.0000 1.0000 Bcc 0.0724 38.646 13.790 12.891 0.8417 0.5400 0.0000 Baa -0.0535 -28.530 -10.180 -9.517 0.9997 -0.0255 0.0000 5 H(1) Bbb -0.0116 -6.193 -2.210 -2.066 0.0000 0.0000 1.0000 Bcc 0.0651 34.723 12.390 11.582 0.0255 0.9997 0.0000 Baa -0.3769 -50.574 -18.046 -16.870 0.6622 0.7494 0.0000 6 C(13) Bbb -0.3446 -46.240 -16.500 -15.424 0.7494 -0.6622 0.0000 Bcc 0.7215 96.815 34.546 32.294 0.0000 0.0000 1.0000 Baa -0.0634 -33.812 -12.065 -11.278 0.5400 0.8417 0.0000 7 H(1) Bbb -0.0091 -4.835 -1.725 -1.613 0.0000 0.0000 1.0000 Bcc 0.0724 38.646 13.790 12.891 0.8417 -0.5400 0.0000 Baa -0.0535 -28.530 -10.180 -9.517 0.9997 0.0255 0.0000 8 H(1) Bbb -0.0116 -6.193 -2.210 -2.066 0.0000 0.0000 1.0000 Bcc 0.0651 34.723 12.390 11.582 -0.0255 0.9997 0.0000 --------------------------------------------------------------------------------- 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 0.002881819 0.007851075 -0.009938895 2 1 0.000721326 0.001965018 -0.002487648 3 6 0.026444301 0.009198156 0.016549808 4 1 0.003327779 -0.001168687 0.006071125 5 1 0.003360537 0.000066145 0.003993675 6 6 -0.026993139 -0.010692943 -0.014657240 7 1 -0.005374824 -0.004408182 0.000988781 8 1 -0.004367798 -0.002810583 -0.000519608 ------------------------------------------------------------------- Cartesian Forces: Max 0.026993139 RMS 0.010099491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040860702 RMS 0.013329694 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 --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.53930 RFO step: Lambda=-1.03296892D-02 EMin= 2.68137386D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08730768 RMS(Int)= 0.00151288 Iteration 2 RMS(Cart)= 0.00165314 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00325 0.00000 0.00850 0.00850 2.03050 R2 2.56096 0.04086 0.00000 0.07434 0.07434 2.63530 R3 2.56096 0.04086 0.00000 0.07434 0.07434 2.63530 R4 2.02201 0.00228 0.00000 0.00595 0.00595 2.02796 R5 2.02201 0.00227 0.00000 0.00593 0.00593 2.02794 R6 2.02201 0.00228 0.00000 0.00595 0.00595 2.02796 R7 2.02201 0.00227 0.00000 0.00593 0.00593 2.02794 A1 2.09440 -0.01083 0.00000 -0.04700 -0.04700 2.04739 A2 2.09440 -0.01083 0.00000 -0.04700 -0.04700 2.04739 A3 2.09440 0.02165 0.00000 0.09400 0.09400 2.18840 A4 2.09440 0.00579 0.00000 0.03396 0.03396 2.12836 A5 2.09440 0.00186 0.00000 0.01092 0.01092 2.10531 A6 2.09440 -0.00764 0.00000 -0.04488 -0.04488 2.04951 A7 2.09440 0.00579 0.00000 0.03396 0.03396 2.12836 A8 2.09440 0.00186 0.00000 0.01092 0.01092 2.10531 A9 2.09440 -0.00764 0.00000 -0.04488 -0.04488 2.04951 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 0.040861 0.000450 NO RMS Force 0.013330 0.000300 NO Maximum Displacement 0.200137 0.001800 NO RMS Displacement 0.087349 0.001200 NO Predicted change in Energy=-5.325448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461166 2.176997 0.111380 2 1 0 -0.222782 2.826446 -0.710771 3 6 0 0.415596 2.169507 1.195804 4 1 0 1.295544 2.783356 1.218808 5 1 0 0.228979 1.540976 2.045364 6 6 0 -1.621798 1.411120 0.005978 7 1 0 -2.258305 1.460494 -0.856617 8 1 0 -1.910551 0.744570 0.795890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074496 0.000000 3 C 1.394540 2.115212 0.000000 4 H 2.163354 2.455697 1.073149 0.000000 5 H 2.149678 3.074540 1.073140 1.834193 0.000000 6 C 1.394540 2.115212 2.478268 3.444543 2.757052 7 H 2.163354 2.455697 3.444543 4.322869 3.822898 8 H 2.149678 3.074540 2.757052 3.822898 2.602505 6 7 8 6 C 0.000000 7 H 1.073149 0.000000 8 H 1.073140 1.834193 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 0.000000 0.443784 0.000000 2 1 0 0.000000 1.518280 0.000000 3 6 0 1.239134 -0.195974 0.000000 4 1 0 2.161435 0.352670 -0.000001 5 1 0 1.301253 -1.267315 0.000001 6 6 0 -1.239134 -0.195974 0.000000 7 1 0 -2.161435 0.352670 0.000000 8 1 0 -1.301253 -1.267315 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5729732 10.1725647 8.5986013 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 64.7909049199 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 = 0.9511 S= 0.5960 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. 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=1317702. SCF Done: E(UHF) = -115.822860067 A.U. after 12 cycles Convg = 0.5469D-08 -V/T = 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.9809 S= 0.6094 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9809, after 0.7594 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 0.000103197 0.000281112 -0.000355888 2 1 0.000265724 0.000723870 -0.000916400 3 6 -0.005597648 -0.002338651 -0.002831730 4 1 -0.001111934 -0.000149246 -0.001103050 5 1 0.000356708 -0.000310695 0.000968600 6 6 0.005380773 0.001747916 0.003579625 7 1 0.001336925 0.000762274 0.000327047 8 1 -0.000733745 -0.000716579 0.000331797 ------------------------------------------------------------------- Cartesian Forces: Max 0.005597648 RMS 0.002026581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006285651 RMS 0.002363254 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= -4.00D-03 DEPred=-5.33D-03 R= 7.52D-01 SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2902D-01 Trust test= 7.52D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.15742 0.16000 0.16000 0.16000 0.16390 Eigenvalues --- 0.24090 0.37062 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.53930 0.59173 RFO step: Lambda=-7.54904775D-05 EMin= 2.68137386D-02 Quartic linear search produced a step of -0.16427. Iteration 1 RMS(Cart)= 0.01292493 RMS(Int)= 0.00004622 Iteration 2 RMS(Cart)= 0.00005926 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00120 -0.00140 0.00402 0.00262 2.03313 R2 2.63530 -0.00629 -0.01221 0.00225 -0.00997 2.62533 R3 2.63530 -0.00629 -0.01221 0.00225 -0.00997 2.62533 R4 2.02796 -0.00102 -0.00098 -0.00136 -0.00234 2.02562 R5 2.02794 0.00089 -0.00097 0.00292 0.00194 2.02988 R6 2.02796 -0.00102 -0.00098 -0.00136 -0.00234 2.02562 R7 2.02794 0.00089 -0.00097 0.00292 0.00194 2.02988 A1 2.04739 0.00245 0.00772 0.00245 0.01017 2.05756 A2 2.04739 0.00245 0.00772 0.00245 0.01017 2.05756 A3 2.18840 -0.00490 -0.01544 -0.00489 -0.02034 2.16806 A4 2.12836 -0.00203 -0.00558 -0.00599 -0.01157 2.11679 A5 2.10531 0.00164 -0.00179 0.01004 0.00824 2.11356 A6 2.04951 0.00040 0.00737 -0.00404 0.00333 2.05284 A7 2.12836 -0.00203 -0.00558 -0.00599 -0.01157 2.11679 A8 2.10531 0.00164 -0.00179 0.01004 0.00824 2.11356 A9 2.04951 0.00040 0.00737 -0.00404 0.00333 2.05284 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 0.006286 0.000450 NO RMS Force 0.002363 0.000300 NO Maximum Displacement 0.022122 0.001800 NO RMS Displacement 0.012957 0.001200 NO Predicted change in Energy=-1.619665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459498 2.181544 0.105624 2 1 0 -0.220805 2.831830 -0.717588 3 6 0 0.405791 2.164513 1.192384 4 1 0 1.284379 2.778201 1.214003 5 1 0 0.217273 1.534676 2.041857 6 6 0 -1.613137 1.412999 0.013342 7 1 0 -2.247990 1.463334 -0.848879 8 1 0 -1.900496 0.746371 0.805093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389267 2.118001 0.000000 4 H 2.150722 2.449387 1.071912 0.000000 5 H 2.150687 3.080432 1.074168 1.835868 0.000000 6 C 1.389267 2.118001 2.455807 3.420667 2.734974 7 H 2.150722 2.449387 3.420667 4.296741 3.799864 8 H 2.150687 3.080432 2.734974 3.799864 2.576035 6 7 8 6 C 0.000000 7 H 1.071912 0.000000 8 H 1.074168 1.835868 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 0.000000 0.450791 0.000000 2 1 0 0.000000 1.526675 0.000000 3 6 0 1.227903 -0.199066 0.000000 4 1 0 2.148370 0.350239 -0.000001 5 1 0 1.288017 -1.271551 0.000001 6 6 0 -1.227903 -0.199066 0.000000 7 1 0 -2.148370 0.350239 0.000000 8 1 0 -1.288017 -1.271551 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.6802883 10.3491098 8.7020997 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 65.0100739621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 = 0.9795 S= 0.6088 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. 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=1317702. SCF Done: E(UHF) = -115.823036987 A.U. after 11 cycles Convg = 0.4406D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9754 S= 0.6070 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9754, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168807 -0.000459919 0.000582206 2 1 -0.000061824 -0.000168475 0.000213250 3 6 -0.000620007 0.000001786 -0.000760819 4 1 0.000289436 0.000027512 0.000306623 5 1 0.000169605 0.000182048 -0.000104886 6 6 0.000817728 0.000536993 0.000078836 7 1 -0.000357673 -0.000213387 -0.000071303 8 1 -0.000068458 0.000093442 -0.000243907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000817728 RMS 0.000358590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000540191 RMS 0.000248042 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-04 DEPred=-1.62D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 8.4853D-01 1.0692D-01 Trust test= 1.09D+00 RLast= 3.56D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.15809 0.16000 0.16000 0.16000 0.16908 Eigenvalues --- 0.23553 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.38242 0.53581 0.53930 RFO step: Lambda=-4.74348332D-06 EMin= 2.68137386D-02 Quartic linear search produced a step of -0.02964. Iteration 1 RMS(Cart)= 0.00089811 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00028 -0.00008 -0.00061 -0.00069 2.03244 R2 2.62533 -0.00054 0.00030 -0.00141 -0.00112 2.62422 R3 2.62533 -0.00054 0.00030 -0.00141 -0.00112 2.62422 R4 2.02562 0.00026 0.00007 0.00057 0.00064 2.02626 R5 2.02988 -0.00022 -0.00006 -0.00049 -0.00054 2.02934 R6 2.02562 0.00026 0.00007 0.00057 0.00064 2.02626 R7 2.02988 -0.00022 -0.00006 -0.00049 -0.00054 2.02934 A1 2.05756 -0.00015 -0.00030 -0.00022 -0.00052 2.05704 A2 2.05756 -0.00015 -0.00030 -0.00022 -0.00052 2.05704 A3 2.16806 0.00029 0.00060 0.00044 0.00104 2.16910 A4 2.11679 0.00034 0.00034 0.00160 0.00194 2.11873 A5 2.11356 -0.00001 -0.00024 0.00029 0.00005 2.11361 A6 2.05284 -0.00033 -0.00010 -0.00190 -0.00199 2.05085 A7 2.11679 0.00034 0.00034 0.00160 0.00194 2.11873 A8 2.11356 -0.00001 -0.00024 0.00029 0.00005 2.11361 A9 2.05284 -0.00033 -0.00010 -0.00190 -0.00199 2.05085 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 0.000540 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000898 0.001200 YES Predicted change in Energy=-2.548043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459594 2.181280 0.105958 2 1 0 -0.220983 2.831347 -0.716976 3 6 0 0.405745 2.164745 1.191929 4 1 0 1.284962 2.778074 1.214934 5 1 0 0.217787 1.535285 2.041442 6 6 0 -1.612879 1.413345 0.013065 7 1 0 -2.248866 1.462663 -0.848800 8 1 0 -1.900655 0.746729 0.804284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075520 0.000000 3 C 1.388675 2.116852 0.000000 4 H 2.151620 2.450099 1.072251 0.000000 5 H 2.149942 3.079150 1.073881 1.834803 0.000000 6 C 1.388675 2.116852 2.455437 3.421178 2.735054 7 H 2.151620 2.450099 3.421178 4.298516 3.800415 8 H 2.149942 3.079150 2.735054 3.800415 2.576854 6 7 8 6 C 0.000000 7 H 1.072251 0.000000 8 H 1.073881 1.834803 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 0.000000 0.450242 0.000000 2 1 0 0.000000 1.525762 0.000000 3 6 0 1.227718 -0.198701 0.000000 4 1 0 2.149258 0.349466 0.000000 5 1 0 1.288427 -1.270865 0.000000 6 6 0 -1.227718 -0.198701 0.000000 7 1 0 -2.149258 0.349466 0.000000 8 1 0 -1.288427 -1.270865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7802261 10.3493419 8.7047912 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 65.0248973516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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 = 0.9752 S= 0.6069 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=1317702. SCF Done: E(UHF) = -115.823039939 A.U. after 10 cycles Convg = 0.1701D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036577 -0.000099658 0.000126155 2 1 0.000007084 0.000019289 -0.000024424 3 6 -0.000115344 0.000047672 -0.000222708 4 1 0.000017381 -0.000027696 0.000068745 5 1 0.000054092 -0.000001613 0.000068864 6 6 0.000192383 0.000162223 -0.000042994 7 1 -0.000046441 -0.000051458 0.000031469 8 1 -0.000072576 -0.000048758 -0.000005106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222708 RMS 0.000087913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101852 RMS 0.000048649 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-06 DEPred=-2.55D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 4.64D-03 DXNew= 8.4853D-01 1.3917D-02 Trust test= 1.16D+00 RLast= 4.64D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02681 Eigenvalues --- 0.13051 0.16000 0.16000 0.16000 0.17096 Eigenvalues --- 0.23069 0.37088 0.37226 0.37230 0.37230 Eigenvalues --- 0.41416 0.51632 0.53930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.32282664D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19220 -0.19220 Iteration 1 RMS(Cart)= 0.00030557 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03244 0.00003 -0.00013 0.00021 0.00008 2.03252 R2 2.62422 -0.00009 -0.00021 -0.00005 -0.00026 2.62396 R3 2.62422 -0.00009 -0.00021 -0.00005 -0.00026 2.62396 R4 2.02626 0.00000 0.00012 -0.00010 0.00002 2.02628 R5 2.02934 0.00005 -0.00010 0.00023 0.00013 2.02947 R6 2.02626 0.00000 0.00012 -0.00010 0.00002 2.02628 R7 2.02934 0.00005 -0.00010 0.00023 0.00013 2.02947 A1 2.05704 -0.00002 -0.00010 -0.00001 -0.00011 2.05693 A2 2.05704 -0.00002 -0.00010 -0.00001 -0.00011 2.05693 A3 2.16910 0.00004 0.00020 0.00003 0.00023 2.16933 A4 2.11873 0.00005 0.00037 0.00006 0.00044 2.11917 A5 2.11361 0.00005 0.00001 0.00037 0.00038 2.11399 A6 2.05085 -0.00010 -0.00038 -0.00044 -0.00082 2.05003 A7 2.11873 0.00005 0.00037 0.00006 0.00044 2.11917 A8 2.11361 0.00005 0.00001 0.00037 0.00038 2.11399 A9 2.05085 -0.00010 -0.00038 -0.00044 -0.00082 2.05003 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 0.000102 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-1.644637D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0755 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3887 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3887 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0723 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8599 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8599 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.2802 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.3943 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 121.1007 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.505 -DE/DX = -0.0001 ! ! A7 A(1,6,7) 121.3943 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 121.1007 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.505 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459594 2.181280 0.105958 2 1 0 -0.220983 2.831347 -0.716976 3 6 0 0.405745 2.164745 1.191929 4 1 0 1.284962 2.778074 1.214934 5 1 0 0.217787 1.535285 2.041442 6 6 0 -1.612879 1.413345 0.013065 7 1 0 -2.248866 1.462663 -0.848800 8 1 0 -1.900655 0.746729 0.804284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075520 0.000000 3 C 1.388675 2.116852 0.000000 4 H 2.151620 2.450099 1.072251 0.000000 5 H 2.149942 3.079150 1.073881 1.834803 0.000000 6 C 1.388675 2.116852 2.455437 3.421178 2.735054 7 H 2.151620 2.450099 3.421178 4.298516 3.800415 8 H 2.149942 3.079150 2.735054 3.800415 2.576854 6 7 8 6 C 0.000000 7 H 1.072251 0.000000 8 H 1.073881 1.834803 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 0.000000 0.450242 0.000000 2 1 0 0.000000 1.525762 0.000000 3 6 0 1.227718 -0.198701 0.000000 4 1 0 2.149258 0.349466 0.000000 5 1 0 1.288427 -1.270865 0.000000 6 6 0 -1.227718 -0.198701 0.000000 7 1 0 -2.149258 0.349466 0.000000 8 1 0 -1.288427 -1.270865 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7802261 10.3493419 8.7047912 ********************************************************************** 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 -1.07191 -0.94485 Alpha occ. eigenvalues -- -0.75872 -0.65683 -0.60318 -0.53999 -0.50768 Alpha occ. eigenvalues -- -0.46072 -0.33665 Alpha virt. eigenvalues -- 0.23150 0.28172 0.30865 0.32958 0.37783 Alpha virt. eigenvalues -- 0.39117 0.53001 0.58418 0.87947 0.90296 Alpha virt. eigenvalues -- 0.94268 1.00442 1.02656 1.08336 1.12329 Alpha virt. eigenvalues -- 1.12839 1.30911 1.34498 1.38288 1.41026 Alpha virt. eigenvalues -- 1.56149 1.60758 1.73866 1.82614 2.07174 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05740 -0.86914 Beta occ. eigenvalues -- -0.74873 -0.64757 -0.59266 -0.52854 -0.50421 Beta occ. eigenvalues -- -0.40715 Beta virt. eigenvalues -- 0.13007 0.27087 0.28823 0.31850 0.34901 Beta virt. eigenvalues -- 0.38800 0.39227 0.53157 0.59045 0.88573 Beta virt. eigenvalues -- 0.90776 1.00471 1.03551 1.09269 1.10779 Beta virt. eigenvalues -- 1.11227 1.13326 1.31480 1.35489 1.38393 Beta virt. eigenvalues -- 1.41723 1.56708 1.61113 1.74705 1.86438 Beta virt. eigenvalues -- 2.06958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309905 0.398688 0.386910 -0.045943 -0.051675 0.386910 2 H 0.398688 0.444010 -0.036096 -0.001177 0.001808 -0.036096 3 C 0.386910 -0.036096 5.343686 0.389383 0.392819 -0.089424 4 H -0.045943 -0.001177 0.389383 0.463636 -0.020205 0.002234 5 H -0.051675 0.001808 0.392819 -0.020205 0.465766 0.001491 6 C 0.386910 -0.036096 -0.089424 0.002234 0.001491 5.343686 7 H -0.045943 -0.001177 0.002234 -0.000044 0.000019 0.389383 8 H -0.051675 0.001808 0.001491 0.000019 0.001596 0.392819 7 8 1 C -0.045943 -0.051675 2 H -0.001177 0.001808 3 C 0.002234 0.001491 4 H -0.000044 0.000019 5 H 0.000019 0.001596 6 C 0.389383 0.392819 7 H 0.463636 -0.020205 8 H -0.020205 0.465766 Mulliken atomic charges: 1 1 C -0.287176 2 H 0.228232 3 C -0.391004 4 H 0.212096 5 H 0.208380 6 C -0.391004 7 H 0.212096 8 H 0.208380 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058944 3 C 0.029472 6 C 0.029472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881694 0.015427 -0.008412 0.002576 0.002706 -0.008412 2 H 0.015427 0.050417 -0.004156 0.000210 -0.000001 -0.004156 3 C -0.008412 -0.004156 1.159880 -0.018095 -0.018450 -0.030205 4 H 0.002576 0.000210 -0.018095 -0.074778 0.002507 -0.000020 5 H 0.002706 -0.000001 -0.018450 0.002507 -0.072379 0.000025 6 C -0.008412 -0.004156 -0.030205 -0.000020 0.000025 1.159880 7 H 0.002576 0.000210 -0.000020 0.000005 -0.000010 -0.018095 8 H 0.002706 -0.000001 0.000025 -0.000010 -0.000069 -0.018450 7 8 1 C 0.002576 0.002706 2 H 0.000210 -0.000001 3 C -0.000020 0.000025 4 H 0.000005 -0.000010 5 H -0.000010 -0.000069 6 C -0.018095 -0.018450 7 H -0.074778 0.002507 8 H 0.002507 -0.072379 Mulliken atomic spin densities: 1 1 C -0.872528 2 H 0.057950 3 C 1.080567 4 H -0.087606 5 H -0.085672 6 C 1.080567 7 H -0.087606 8 H -0.085672 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0293 Z= 0.0000 Tot= 0.0293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7707 YY= -17.6620 ZZ= -22.3680 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4962 YY= 1.6049 ZZ= -3.1011 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4377 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9684 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9641 YYYY= -45.4780 ZZZZ= -23.3139 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6776 XXZZ= -35.6043 YYZZ= -13.2336 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502489735157D+01 E-N=-5.939268687951D+02 KE= 1.727140923624D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16281 -183.03275 -65.31064 -61.05316 2 H(1) 0.01482 66.26262 23.64415 22.10283 3 C(13) 0.18470 207.64085 74.09142 69.26153 4 H(1) -0.02194 -98.04952 -34.98651 -32.70580 5 H(1) -0.02147 -95.94858 -34.23684 -32.00500 6 C(13) 0.18470 207.64085 74.09142 69.26153 7 H(1) -0.02194 -98.04952 -34.98651 -32.70580 8 H(1) -0.02147 -95.94858 -34.23684 -32.00500 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260073 0.218651 -0.478724 2 Atom 0.042100 -0.037926 -0.004173 3 Atom -0.367575 -0.365568 0.733143 4 Atom 0.032133 -0.022587 -0.009547 5 Atom -0.055489 0.067077 -0.011588 6 Atom -0.367575 -0.365568 0.733143 7 Atom 0.032133 -0.022587 -0.009547 8 Atom -0.055489 0.067077 -0.011588 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.014873 0.000000 0.000000 4 Atom 0.063119 0.000000 0.000000 5 Atom -0.003595 0.000000 0.000000 6 Atom -0.014873 0.000000 0.000000 7 Atom -0.063119 0.000000 0.000000 8 Atom 0.003595 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.240 -22.922 -21.428 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2187 29.341 10.470 9.787 0.0000 1.0000 0.0000 Bcc 0.2601 34.899 12.453 11.641 1.0000 0.0000 0.0000 Baa -0.0379 -20.236 -7.221 -6.750 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.462 8.015 7.493 1.0000 0.0000 0.0000 Baa -0.3815 -51.191 -18.266 -17.075 0.7305 -0.6829 0.0000 3 C(13) Bbb -0.3517 -47.190 -16.839 -15.741 0.6829 0.7305 0.0000 Bcc 0.7331 98.381 35.105 32.816 0.0000 0.0000 1.0000 Baa -0.0640 -34.158 -12.188 -11.394 -0.5488 0.8360 0.0000 4 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.252 14.006 13.093 0.8360 0.5488 0.0000 Baa -0.0556 -29.663 -10.584 -9.894 0.9996 0.0293 0.0000 5 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0672 35.846 12.791 11.957 -0.0293 0.9996 0.0000 Baa -0.3815 -51.191 -18.266 -17.075 0.7305 0.6829 0.0000 6 C(13) Bbb -0.3517 -47.190 -16.839 -15.741 -0.6829 0.7305 0.0000 Bcc 0.7331 98.381 35.105 32.816 0.0000 0.0000 1.0000 Baa -0.0640 -34.158 -12.188 -11.394 0.5488 0.8360 0.0000 7 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.252 14.006 13.093 0.8360 -0.5488 0.0000 Baa -0.0556 -29.663 -10.584 -9.894 0.9996 -0.0293 0.0000 8 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 0.0000 0.0000 1.0000 Bcc 0.0672 35.846 12.791 11.957 0.0293 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-106|FOpt|UHF|3-21G|C3H5(2)|DL2310|04-Dec-2012|0||# opt h f/3-21g geom=connectivity||allyl fragment HF3-21G||0,2|C,-0.4595943263 ,2.1812799558,0.1059581333|H,-0.2209826761,2.8313466756,-0.7169757301| C,0.4057452355,2.1647451561,1.1919293062|H,1.2849618524,2.7780735464,1 .2149342525|H,0.2177870485,1.5352849054,2.0414418877|C,-1.6128791347,1 .4133448651,0.0130646879|H,-2.2488661987,1.4626634101,-0.8488001141|H, -1.900655201,0.7467288272,0.8042840678||Version=EM64W-G09RevC.01|State =2-A|HF=-115.8230399|S2=0.974778|S2-1=0.|S2A=0.758981|RMSD=1.701e-009| RMSF=8.791e-005|Dipole=0.0025599,0.006974,-0.0088286|Quadrupole=0.1766 87,-0.7073215,0.5306345,1.3290562,0.755133,-1.1159267|PG=C01 [X(C3H5)] ||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 12:37:04 2012.