Entering Link 1 = C:\G03W\l1.exe PID= 3856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Dec-2010 ****************************************** %chk=allyl_optimisation.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-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 optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 Variables: B1 1.07 B2 1.4014 B3 1.07 B4 1.07 B5 1.4014 B6 1.07 B7 1.07 A1 119.88653 A2 120.22695 A3 119.88653 A4 120.22695 A5 120.22695 A6 119.88653 D1 180. D2 0. D3 180. D4 -163.70298 D5 16.29702 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) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 16.297 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -163.703 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -163.703 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 16.297 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 1.070000 3 6 0 1.215033 0.000000 -0.698295 4 1 0 1.221391 0.000000 -1.768276 5 1 0 2.139554 0.000000 -0.159629 6 6 0 -1.215033 0.000000 -0.698295 7 1 0 -2.124228 0.259436 -0.197339 8 1 0 -1.233607 -0.260330 -1.735977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.145501 0.000000 4 H 2.149092 3.089920 1.070000 0.000000 5 H 2.145501 2.467727 1.070000 1.852234 0.000000 6 C 1.401400 2.145501 2.430067 2.661019 3.397561 7 H 2.149092 2.487127 3.386581 3.705175 4.271835 8 H 2.145501 3.076209 2.672152 2.468973 3.732407 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 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 -0.001139 0.485023 -0.025327 2 1 0 -0.003946 1.553559 -0.081207 3 6 0 -1.214300 -0.215010 0.020664 4 1 0 -1.217850 -1.283542 0.076593 5 1 0 -2.140203 0.320869 -0.000222 6 6 0 1.215686 -0.209623 0.001619 7 1 0 2.125537 0.306218 0.227405 8 1 0 1.234974 -1.259444 -0.204301 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9932038 10.5840694 8.8009114 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.9562321252 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. of initial guess= 0.7500 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 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.818811225 A.U. after 15 cycles Convg = 0.9793D-08 -V/T = 2.0021 S**2 = 0.9974 Annihilation of the first spin contaminant: S**2 before annihilation 0.9974, after 0.7606 ********************************************************************** 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 -- -11.17231 -11.17186 -11.16569 -1.06991 -0.94044 Alpha occ. eigenvalues -- -0.75888 -0.65653 -0.59982 -0.53580 -0.52056 Alpha occ. eigenvalues -- -0.45141 -0.33624 Alpha virt. eigenvalues -- 0.22300 0.28603 0.30825 0.33109 0.38255 Alpha virt. eigenvalues -- 0.38889 0.52243 0.56777 0.89555 0.90576 Alpha virt. eigenvalues -- 0.94516 1.00466 1.01843 1.07606 1.12080 Alpha virt. eigenvalues -- 1.12559 1.31320 1.34742 1.38666 1.40364 Alpha virt. eigenvalues -- 1.56540 1.60223 1.72768 1.83566 2.05364 Beta occ. eigenvalues -- -11.18142 -11.15259 -11.15159 -1.05519 -0.86346 Beta occ. eigenvalues -- -0.75106 -0.64599 -0.58909 -0.52472 -0.51575 Beta occ. eigenvalues -- -0.40093 Beta virt. eigenvalues -- 0.13437 0.25686 0.29549 0.31599 0.35183 Beta virt. eigenvalues -- 0.39031 0.39289 0.52383 0.57376 0.90187 Beta virt. eigenvalues -- 0.91075 1.00728 1.02776 1.08272 1.10445 Beta virt. eigenvalues -- 1.11440 1.13069 1.31787 1.35841 1.38852 Beta virt. eigenvalues -- 1.41040 1.57058 1.60455 1.73948 1.87511 Beta virt. eigenvalues -- 2.04955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.327918 0.398277 0.386744 -0.051284 -0.047394 0.375836 2 H 0.398277 0.435087 -0.032913 0.001592 -0.000830 -0.032950 3 C 0.386744 -0.032913 5.354810 0.394119 0.387989 -0.101628 4 H -0.051284 0.001592 0.394119 0.459851 -0.018249 0.001420 5 H -0.047394 -0.000830 0.387989 -0.018249 0.465233 0.002664 6 C 0.375836 -0.032950 -0.101628 0.001420 0.002664 5.365315 7 H -0.047676 -0.000898 0.002600 0.000034 -0.000050 0.387666 8 H -0.052402 0.001656 0.000926 0.001643 0.000035 0.393669 7 8 1 C -0.047676 -0.052402 2 H -0.000898 0.001656 3 C 0.002600 0.000926 4 H 0.000034 0.001643 5 H -0.000050 0.000035 6 C 0.387666 0.393669 7 H 0.465752 -0.018522 8 H -0.018522 0.461882 Mulliken atomic charges: 1 1 C -0.290019 2 H 0.230979 3 C -0.392648 4 H 0.210873 5 H 0.210602 6 C -0.391993 7 H 0.211093 8 H 0.211113 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059040 2 H 0.000000 3 C 0.028827 4 H 0.000000 5 H 0.000000 6 C 0.030213 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.917048 0.016192 -0.005230 0.002784 0.003110 -0.008056 2 H 0.016192 0.054613 -0.004365 0.000008 0.000291 -0.004617 3 C -0.005230 -0.004365 1.160021 -0.019124 -0.018822 -0.033773 4 H 0.002784 0.000008 -0.019124 -0.071892 0.002325 0.000305 5 H 0.003110 0.000291 -0.018822 0.002325 -0.073382 0.000062 6 C -0.008056 -0.004617 -0.033773 0.000305 0.000062 1.199438 7 H 0.003766 0.000193 -0.000030 -0.000016 0.000006 -0.019068 8 H 0.003467 0.000001 0.000220 0.000000 -0.000014 -0.020102 7 8 1 C 0.003766 0.003467 2 H 0.000193 0.000001 3 C -0.000030 0.000220 4 H -0.000016 0.000000 5 H 0.000006 -0.000014 6 C -0.019068 -0.020102 7 H -0.079391 0.002693 8 H 0.002693 -0.076775 Mulliken atomic spin densities: 1 1 C -0.901014 2 H 0.062317 3 C 1.078897 4 H -0.085610 5 H -0.086423 6 C 1.114191 7 H -0.091847 8 H -0.090511 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 177.8120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0053 Y= 0.0368 Z= -0.0069 Tot= 0.0378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0976 YY= -17.5579 ZZ= -22.2826 XY= -0.0224 XZ= 0.2012 YZ= 0.1364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2151 YY= 1.7548 ZZ= -2.9699 XY= -0.0224 XZ= 0.2012 YZ= 0.1364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1847 YYY= -0.2721 ZZZ= -0.0058 XYY= -0.0782 XXY= 1.0166 XXZ= 0.7322 XZZ= 0.1848 YZZ= -0.0166 YYZ= -0.4054 XYZ= 0.5986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -154.2208 YYYY= -46.3671 ZZZZ= -23.7718 XXXY= -0.3218 XXXZ= 1.9662 YYYX= 0.0740 YYYZ= 0.1028 ZZZX= 0.2236 ZZZY= 0.1443 XXYY= -34.7765 XXZZ= -34.6836 YYZZ= -13.4165 XXYZ= 0.6356 YYXZ= -0.3854 ZZXY= -0.0182 N-N= 6.495623212523D+01 E-N=-3.989118906140D+02 KE= 1.155730490752D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.17005 -191.16729 -68.21324 -63.76655 2 H(1) 0.01645 73.51300 26.23126 24.52130 3 C(13) 0.18848 211.89203 75.60834 70.67957 4 H(1) -0.02156 -96.35976 -34.38356 -32.14216 5 H(1) -0.02160 -96.54109 -34.44826 -32.20264 6 C(13) 0.19220 216.06519 77.09743 72.07159 7 H(1) -0.02327 -104.00193 -37.11047 -34.69131 8 H(1) -0.02302 -102.91147 -36.72137 -34.32757 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.261802 0.234093 -0.495895 2 Atom 0.043551 -0.039874 -0.003678 3 Atom -0.358628 -0.364178 0.722806 4 Atom -0.054303 0.066410 -0.012107 5 Atom 0.033004 -0.023426 -0.009578 6 Atom -0.354752 -0.340344 0.695096 7 Atom 0.031829 -0.025616 -0.006213 8 Atom -0.056298 0.066174 -0.009876 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000116 -0.003513 -0.036062 2 Atom -0.000243 -0.000754 0.001812 3 Atom -0.010981 0.038648 0.062913 4 Atom -0.003064 0.001904 -0.001667 5 Atom -0.063069 0.003785 0.001484 6 Atom 0.042480 -0.149774 -0.204715 7 Atom 0.063259 0.017492 0.005581 8 Atom 0.003192 -0.007332 0.016142 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4977 -66.785 -23.831 -22.277 0.0046 0.0492 0.9988 1 C(13) Bbb 0.2359 31.651 11.294 10.558 -0.0111 0.9987 -0.0492 Bcc 0.2618 35.134 12.537 11.719 0.9999 0.0109 -0.0052 Baa -0.0400 -21.323 -7.609 -7.113 0.0025 0.9988 -0.0498 2 H(1) Bbb -0.0036 -1.921 -0.685 -0.641 0.0162 0.0498 0.9986 Bcc 0.0436 23.244 8.294 7.753 0.9999 -0.0033 -0.0161 Baa -0.3776 -50.675 -18.082 -16.903 0.5973 0.7992 -0.0667 3 C(13) Bbb -0.3501 -46.984 -16.765 -15.672 0.8012 -0.5983 0.0062 Bcc 0.7278 97.659 34.847 32.575 0.0349 0.0571 0.9978 Baa -0.0545 -29.058 -10.369 -9.693 0.9987 0.0247 -0.0439 4 H(1) Bbb -0.0121 -6.436 -2.297 -2.147 0.0434 0.0229 0.9988 Bcc 0.0665 35.494 12.665 11.840 -0.0257 0.9994 -0.0218 Baa -0.0645 -34.415 -12.280 -11.480 0.5438 0.8371 -0.0601 5 H(1) Bbb -0.0094 -5.040 -1.798 -1.681 0.0089 0.0659 0.9978 Bcc 0.0739 39.456 14.079 13.161 0.8392 -0.5431 0.0284 Baa -0.3915 -52.539 -18.747 -17.525 -0.6616 0.7482 0.0498 6 C(13) Bbb -0.3642 -48.877 -17.440 -16.304 0.7370 0.6366 0.2272 Bcc 0.7558 101.416 36.188 33.829 -0.1383 -0.1870 0.9726 Baa -0.0668 -35.620 -12.710 -11.882 -0.5485 0.8322 0.0817 7 H(1) Bbb -0.0096 -5.139 -1.834 -1.714 -0.1321 -0.1828 0.9742 Bcc 0.0764 40.759 14.544 13.596 0.8257 0.5235 0.2102 Baa -0.0577 -30.783 -10.984 -10.268 0.9848 -0.0471 0.1669 8 H(1) Bbb -0.0118 -6.289 -2.244 -2.098 -0.1729 -0.1929 0.9659 Bcc 0.0695 37.072 13.228 12.366 0.0133 0.9801 0.1981 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005443953 -0.001383167 -0.024722653 2 1 0.000303744 0.005585042 0.002661204 3 6 -0.010015575 -0.004024387 0.018158244 4 1 0.002658336 -0.000245920 -0.001849524 5 1 0.003985964 -0.000027511 -0.003060479 6 6 0.004765921 -0.000178540 0.013779614 7 1 -0.004661387 -0.005397574 -0.001393293 8 1 -0.002480956 0.005672056 -0.003573113 ------------------------------------------------------------------- Cartesian Forces: Max 0.024722653 RMS 0.007851965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014407824 RMS 0.005072352 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 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 0.45389 0.453891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.95176939D-03. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.07065087 RMS(Int)= 0.00332303 Iteration 2 RMS(Cart)= 0.00358492 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00266 0.00000 0.00542 0.00542 2.02742 R2 2.64826 -0.00952 0.00000 -0.01595 -0.01595 2.63231 R3 2.64826 -0.00233 0.00000 -0.00390 -0.00390 2.64436 R4 2.02201 0.00187 0.00000 0.00380 0.00380 2.02580 R5 2.02201 0.00190 0.00000 0.00387 0.00387 2.02588 R6 2.02201 0.00200 0.00000 0.00407 0.00407 2.02608 R7 2.02201 0.00213 0.00000 0.00433 0.00433 2.02634 A1 2.09241 -0.00751 0.00000 -0.02597 -0.02597 2.06644 A2 2.09241 -0.00690 0.00000 -0.02312 -0.02312 2.06929 A3 2.09836 0.01441 0.00000 0.04910 0.04910 2.14745 A4 2.09836 0.00043 0.00000 0.00201 0.00201 2.10036 A5 2.09241 0.00449 0.00000 0.02081 0.02080 2.11322 A6 2.09241 -0.00492 0.00000 -0.02282 -0.02283 2.06959 A7 2.09836 0.00359 0.00000 0.01664 0.01662 2.11497 A8 2.09241 0.00155 0.00000 0.00721 0.00719 2.09961 A9 2.09241 -0.00514 0.00000 -0.02385 -0.02387 2.06854 D1 3.14159 -0.00023 0.00000 -0.00654 -0.00654 3.13505 D2 0.00000 0.00001 0.00000 0.00036 0.00036 0.00036 D3 0.00000 -0.00020 0.00000 -0.00587 -0.00587 -0.00587 D4 3.14159 0.00004 0.00000 0.00104 0.00104 -3.14056 D5 0.28444 -0.00479 0.00000 -0.13828 -0.13828 0.14615 D6 -2.85716 -0.00522 0.00000 -0.15074 -0.15074 -3.00790 D7 -2.85716 -0.00481 0.00000 -0.13896 -0.13896 -2.99612 D8 0.28444 -0.00524 0.00000 -0.15142 -0.15142 0.13302 Item Value Threshold Converged? Maximum Force 0.014408 0.000450 NO RMS Force 0.005072 0.000300 NO Maximum Displacement 0.191701 0.001800 NO RMS Displacement 0.070868 0.001200 NO Predicted change in Energy=-3.086226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002255 0.017096 -0.026096 2 1 0 0.003821 0.054420 1.046120 3 6 0 1.226597 -0.013677 -0.689707 4 1 0 1.261359 -0.057229 -1.760267 5 1 0 2.150861 -0.000886 -0.146693 6 6 0 -1.227742 0.000777 -0.693164 7 1 0 -2.147600 0.157992 -0.165283 8 1 0 -1.266441 -0.159387 -1.752721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072867 0.000000 3 C 1.392961 2.124362 0.000000 4 H 2.144345 3.077284 1.072009 0.000000 5 H 2.152063 2.456754 1.072050 1.843369 0.000000 6 C 1.399335 2.131838 2.454383 2.708818 3.422512 7 H 2.158958 2.471203 3.419020 3.769787 4.301436 8 H 2.149876 3.081037 2.714123 2.529874 3.779206 6 7 8 6 C 0.000000 7 H 1.072154 0.000000 8 H 1.072292 1.843130 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 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 -0.003161 0.462384 -0.012682 2 1 0 -0.007706 1.534828 -0.042431 3 6 0 -1.225667 -0.204893 0.011003 4 1 0 -1.257518 -1.276164 0.034816 5 1 0 -2.151449 0.335560 -0.000416 6 6 0 1.228688 -0.201342 -0.000258 7 1 0 2.148467 0.337620 0.113940 8 1 0 1.269049 -1.268741 -0.094286 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4931508 10.3762428 8.6989151 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 64.9029114853 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 Initial guess read from the read-write file: 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) of initial guess= 0.9936 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.822102992 A.U. after 13 cycles Convg = 0.6625D-08 -V/T = 2.0022 S**2 = 0.9845 Annihilation of the first spin contaminant: S**2 before annihilation 0.9845, after 0.7597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001509105 -0.000848238 -0.009680189 2 1 -0.000345927 0.003000673 0.001403912 3 6 -0.005525263 -0.002135472 0.006014833 4 1 0.001909374 0.000036510 -0.001125740 5 1 0.000793502 -0.000045631 -0.001324828 6 6 0.006975191 0.000242477 0.006690701 7 1 -0.000806569 -0.003040563 -0.000612442 8 1 -0.001491203 0.002790244 -0.001366247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009680189 RMS 0.003547240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006357531 RMS 0.002264044 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01750 0.02070 0.02070 0.02071 0.02095 Eigenvalues --- 0.15388 0.16000 0.16000 0.16000 0.16389 Eigenvalues --- 0.22533 0.37034 0.37230 0.37230 0.37230 Eigenvalues --- 0.37371 0.44198 0.470081000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.99509741D-04. Quartic linear search produced a step of 0.73339. Iteration 1 RMS(Cart)= 0.06509071 RMS(Int)= 0.00307789 Iteration 2 RMS(Cart)= 0.00320790 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00001499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02742 0.00151 0.00397 0.00223 0.00621 2.03363 R2 2.63231 -0.00413 -0.01170 -0.00177 -0.01346 2.61885 R3 2.64436 -0.00636 -0.00286 -0.02078 -0.02364 2.62072 R4 2.02580 0.00118 0.00278 0.00216 0.00495 2.03075 R5 2.02588 0.00001 0.00284 -0.00334 -0.00050 2.02538 R6 2.02608 -0.00006 0.00299 -0.00383 -0.00085 2.02523 R7 2.02634 0.00099 0.00318 0.00077 0.00395 2.03029 A1 2.06644 -0.00149 -0.01905 0.01253 -0.00652 2.05992 A2 2.06929 -0.00223 -0.01696 0.00200 -0.01496 2.05433 A3 2.14745 0.00371 0.03601 -0.01453 0.02147 2.16892 A4 2.10036 0.00148 0.00147 0.01421 0.01566 2.11603 A5 2.11322 0.00082 0.01526 -0.00983 0.00541 2.11863 A6 2.06959 -0.00231 -0.01674 -0.00430 -0.02106 2.04852 A7 2.11497 0.00056 0.01219 -0.00884 0.00331 2.11828 A8 2.09961 0.00140 0.00527 0.00866 0.01390 2.11350 A9 2.06854 -0.00196 -0.01751 0.00040 -0.01714 2.05140 D1 3.13505 0.00011 -0.00480 0.01680 0.01201 -3.13613 D2 0.00036 0.00002 0.00026 0.00115 0.00142 0.00178 D3 -0.00587 0.00005 -0.00430 0.01108 0.00677 0.00091 D4 -3.14056 -0.00004 0.00076 -0.00457 -0.00382 3.13881 D5 0.14615 -0.00260 -0.10142 -0.05351 -0.15492 -0.00876 D6 -3.00790 -0.00252 -0.11055 -0.03256 -0.14310 3.13219 D7 -2.99612 -0.00254 -0.10191 -0.04777 -0.14969 3.13738 D8 0.13302 -0.00246 -0.11105 -0.02682 -0.13787 -0.00486 Item Value Threshold Converged? Maximum Force 0.006358 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.195134 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-1.023658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000808 0.032497 -0.041968 2 1 0 -0.001899 0.111900 1.031246 3 6 0 1.225674 -0.031530 -0.687065 4 1 0 1.288700 -0.106474 -1.757221 5 1 0 2.146853 -0.004965 -0.139849 6 6 0 -1.225210 0.006176 -0.689631 7 1 0 -2.145912 0.054732 -0.143273 8 1 0 -1.285905 -0.063229 -1.760051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076151 0.000000 3 C 1.385838 2.116625 0.000000 4 H 2.149435 3.080403 1.074626 0.000000 5 H 2.148602 2.449951 1.071784 1.833745 0.000000 6 C 1.386824 2.114021 2.451176 2.733530 3.416606 7 H 2.149224 2.445312 3.416247 3.798338 4.293181 8 H 2.148628 3.077447 2.731361 2.574970 3.796350 6 7 8 6 C 0.000000 7 H 1.071706 0.000000 8 H 1.074384 1.835074 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 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 0.000269 -0.449585 -0.000327 2 1 0 -0.002825 -1.525722 0.004090 3 6 0 1.225472 0.198043 -0.000741 4 1 0 1.288812 1.270801 -0.000011 5 1 0 2.146559 -0.349967 0.001576 6 6 0 -1.225703 0.198701 -0.000014 7 1 0 -2.146618 -0.349439 -0.003555 8 1 0 -1.286154 1.271374 0.004388 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8326348 10.3819510 8.7291954 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0954614552 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 Initial guess read from the read-write file: 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) of initial guess= 1.1819 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823025322 A.U. after 16 cycles Convg = 0.6923D-08 -V/T = 2.0019 S**2 = 0.9724 Annihilation of the first spin contaminant: S**2 before annihilation 0.9724, after 0.7588 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000920152 0.000514648 0.001754774 2 1 0.000409560 -0.000376182 -0.000359028 3 6 0.002100788 0.000072582 -0.001198324 4 1 -0.000221464 -0.000067496 0.000493432 5 1 0.000404080 -0.000036465 0.000147571 6 6 -0.001138451 -0.000078982 -0.001176372 7 1 -0.000475615 0.000127319 0.000011491 8 1 -0.000158745 -0.000155423 0.000326456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100788 RMS 0.000765169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002279053 RMS 0.000672023 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.01D-01 RLast= 2.98D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01881 0.02070 0.02070 0.02080 0.02104 Eigenvalues --- 0.15288 0.16000 0.16000 0.16028 0.16360 Eigenvalues --- 0.22152 0.37143 0.37230 0.37230 0.37234 Eigenvalues --- 0.37369 0.45781 0.471241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.17568237D-05. Quartic linear search produced a step of -0.06918. Iteration 1 RMS(Cart)= 0.00377421 RMS(Int)= 0.00000951 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 -0.00039 -0.00043 -0.00063 -0.00106 2.03257 R2 2.61885 0.00228 0.00093 0.00400 0.00493 2.62379 R3 2.62072 0.00196 0.00164 0.00258 0.00422 2.62494 R4 2.03075 -0.00050 -0.00034 -0.00098 -0.00132 2.02943 R5 2.02538 0.00042 0.00003 0.00100 0.00103 2.02641 R6 2.02523 0.00042 0.00006 0.00097 0.00103 2.02626 R7 2.03029 -0.00031 -0.00027 -0.00056 -0.00083 2.02946 A1 2.05992 -0.00060 0.00045 -0.00340 -0.00295 2.05697 A2 2.05433 0.00025 0.00103 0.00098 0.00201 2.05634 A3 2.16892 0.00035 -0.00149 0.00245 0.00096 2.16988 A4 2.11603 -0.00031 -0.00108 -0.00085 -0.00194 2.11409 A5 2.11863 0.00024 -0.00037 0.00159 0.00121 2.11984 A6 2.04852 0.00007 0.00146 -0.00072 0.00073 2.04926 A7 2.11828 0.00019 -0.00023 0.00118 0.00095 2.11923 A8 2.11350 0.00008 -0.00096 0.00131 0.00035 2.11385 A9 2.05140 -0.00027 0.00119 -0.00249 -0.00130 2.05010 D1 -3.13613 -0.00017 -0.00083 -0.00671 -0.00753 3.13953 D2 0.00178 -0.00004 -0.00010 -0.00172 -0.00181 -0.00004 D3 0.00091 -0.00001 -0.00047 -0.00021 -0.00068 0.00022 D4 3.13881 0.00011 0.00026 0.00478 0.00504 -3.13934 D5 -0.00876 0.00018 0.01072 -0.00205 0.00867 -0.00009 D6 3.13219 0.00023 0.00990 0.00114 0.01104 -3.13995 D7 3.13738 0.00003 0.01036 -0.00852 0.00184 3.13921 D8 -0.00486 0.00008 0.00954 -0.00533 0.00421 -0.00065 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.007584 0.001800 NO RMS Displacement 0.003772 0.001200 NO Predicted change in Energy=-1.625645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000493 0.034721 -0.041713 2 1 0 -0.000034 0.108564 1.031340 3 6 0 1.228220 -0.029235 -0.686990 4 1 0 1.290017 -0.105709 -1.756407 5 1 0 2.150009 -0.006215 -0.139572 6 6 0 -1.227587 0.007025 -0.690199 7 1 0 -2.149195 0.057198 -0.144450 8 1 0 -1.288813 -0.067242 -1.759820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075591 0.000000 3 C 1.388448 2.116661 0.000000 4 H 2.150063 3.079233 1.073927 0.000000 5 H 2.152132 2.450896 1.072330 1.834023 0.000000 6 C 1.389057 2.116812 2.456077 2.736392 3.422210 7 H 2.152259 2.450309 3.421806 3.801727 4.299674 8 H 2.150487 3.079355 2.736396 2.579119 3.801897 6 7 8 6 C 0.000000 7 H 1.072250 0.000000 8 H 1.073943 1.834438 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 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 -0.000221 -0.449964 -0.000594 2 1 0 0.000005 -1.525554 0.000748 3 6 0 -1.227922 0.198525 -0.000100 4 1 0 -1.289456 1.270688 0.000528 5 1 0 -2.149979 -0.348923 0.001528 6 6 0 1.228155 0.198551 -0.000079 7 1 0 2.149695 -0.349611 0.001679 8 1 0 1.289663 1.270731 0.000157 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8174686 10.3430314 8.7012683 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0177318737 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 Initial guess read from the read-write file: 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) of initial guess= 1.1090 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 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823039465 A.U. after 16 cycles Convg = 0.8187D-08 -V/T = 2.0020 S**2 = 0.9749 Annihilation of the first spin contaminant: S**2 before annihilation 0.9749, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328850 -0.000159161 -0.000000294 2 1 0.000028499 0.000076797 -0.000010301 3 6 0.000016154 -0.000045243 -0.000085196 4 1 -0.000036690 0.000038037 -0.000042318 5 1 -0.000097025 0.000046789 0.000054778 6 6 0.000410312 -0.000027879 0.000079045 7 1 0.000016868 0.000043023 0.000017794 8 1 -0.000009269 0.000027637 -0.000013509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410312 RMS 0.000120400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000409235 RMS 0.000102606 Search for a local minimum. Step number 4 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 8.70D-01 RLast= 1.93D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01867 0.02068 0.02070 0.02095 0.02294 Eigenvalues --- 0.15334 0.15579 0.16000 0.16014 0.16485 Eigenvalues --- 0.22497 0.37070 0.37209 0.37230 0.37241 Eigenvalues --- 0.37321 0.44691 0.514411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.10003720D-07. Quartic linear search produced a step of -0.10692. Iteration 1 RMS(Cart)= 0.00115939 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 -0.00001 0.00011 -0.00016 -0.00005 2.03252 R2 2.62379 -0.00007 -0.00053 0.00052 -0.00001 2.62378 R3 2.62494 -0.00041 -0.00045 -0.00015 -0.00060 2.62434 R4 2.02943 0.00004 0.00014 -0.00010 0.00005 2.02947 R5 2.02641 -0.00005 -0.00011 0.00002 -0.00009 2.02632 R6 2.02626 0.00000 -0.00011 0.00015 0.00004 2.02629 R7 2.02946 0.00001 0.00009 -0.00008 0.00000 2.02946 A1 2.05697 0.00004 0.00032 -0.00032 0.00000 2.05697 A2 2.05634 0.00010 -0.00021 0.00069 0.00048 2.05682 A3 2.16988 -0.00014 -0.00010 -0.00037 -0.00047 2.16940 A4 2.11409 0.00001 0.00021 -0.00024 -0.00003 2.11405 A5 2.11984 -0.00011 -0.00013 -0.00039 -0.00052 2.11932 A6 2.04926 0.00009 -0.00008 0.00063 0.00055 2.04981 A7 2.11923 -0.00004 -0.00010 -0.00006 -0.00016 2.11907 A8 2.11385 0.00003 -0.00004 0.00018 0.00014 2.11399 A9 2.05010 0.00001 0.00014 -0.00011 0.00002 2.05012 D1 3.13953 0.00007 0.00081 0.00205 0.00285 -3.14081 D2 -0.00004 0.00000 0.00019 -0.00014 0.00005 0.00001 D3 0.00022 0.00000 0.00007 -0.00027 -0.00020 0.00002 D4 -3.13934 -0.00007 -0.00054 -0.00247 -0.00300 3.14084 D5 -0.00009 0.00000 -0.00093 0.00118 0.00025 0.00016 D6 -3.13995 -0.00006 -0.00118 -0.00122 -0.00240 3.14083 D7 3.13921 0.00007 -0.00020 0.00350 0.00331 -3.14066 D8 -0.00065 0.00001 -0.00045 0.00110 0.00065 0.00000 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.002994 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-6.576239D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000379 0.033136 -0.041454 2 1 0 0.000117 0.108511 1.031467 3 6 0 1.227973 -0.030010 -0.687056 4 1 0 1.289517 -0.105310 -1.756596 5 1 0 2.149591 -0.004917 -0.139532 6 6 0 -1.227245 0.006239 -0.690157 7 1 0 -2.148885 0.058730 -0.144643 8 1 0 -1.288338 -0.067272 -1.759840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075565 0.000000 3 C 1.388444 2.116635 0.000000 4 H 2.150059 3.079215 1.073951 0.000000 5 H 2.151785 2.450376 1.072284 1.834312 0.000000 6 C 1.388741 2.116806 2.455488 2.735658 3.421452 7 H 2.151893 2.450291 3.421295 3.801041 4.298951 8 H 2.150285 3.079353 2.735704 2.578138 3.801137 6 7 8 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073945 1.834470 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 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 0.000113 -0.450109 -0.000197 2 1 0 0.000097 -1.525674 0.000297 3 6 0 1.227686 0.198613 -0.000043 4 1 0 1.288980 1.270814 0.000210 5 1 0 2.149526 -0.349112 0.000535 6 6 0 -1.227802 0.198602 -0.000069 7 1 0 -2.149425 -0.349460 0.000652 8 1 0 -1.289158 1.270793 0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7990188 10.3479139 8.7042556 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 65.0245791164 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 Initial guess read from the read-write file: 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) of initial guess= 1.1125 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 integrals in memory in canonical form, NReq= 1343604. SCF Done: E(UHF) = -115.823040028 A.U. after 16 cycles Convg = 0.8020D-08 -V/T = 2.0020 S**2 = 0.9747 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148867 0.000051231 -0.000036950 2 1 0.000000639 -0.000028649 0.000007058 3 6 0.000047879 0.000014664 -0.000034710 4 1 -0.000008196 -0.000016549 -0.000006566 5 1 -0.000025902 -0.000013340 0.000011484 6 6 0.000135267 0.000029066 0.000071092 7 1 0.000004668 -0.000019656 -0.000007596 8 1 -0.000005487 -0.000016767 -0.000003813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148867 RMS 0.000048771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146586 RMS 0.000033740 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 8.56D-01 RLast= 5.99D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01903 0.02066 0.02071 0.02091 0.03297 Eigenvalues --- 0.14638 0.15352 0.16000 0.16020 0.16392 Eigenvalues --- 0.22243 0.36993 0.37181 0.37231 0.37238 Eigenvalues --- 0.37284 0.42548 0.464481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29332648D-07. Quartic linear search produced a step of -0.12769. Iteration 1 RMS(Cart)= 0.00032140 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00001 0.00001 0.00000 0.00001 2.03253 R2 2.62378 0.00003 0.00000 0.00004 0.00004 2.62382 R3 2.62434 -0.00015 0.00008 -0.00041 -0.00034 2.62400 R4 2.02947 0.00001 -0.00001 0.00003 0.00002 2.02950 R5 2.02632 -0.00002 0.00001 -0.00006 -0.00004 2.02628 R6 2.02629 -0.00001 0.00000 -0.00001 -0.00001 2.02628 R7 2.02946 0.00001 0.00000 0.00001 0.00001 2.02948 A1 2.05697 0.00001 0.00000 0.00001 0.00001 2.05698 A2 2.05682 0.00001 -0.00006 0.00014 0.00008 2.05690 A3 2.16940 -0.00002 0.00006 -0.00015 -0.00009 2.16931 A4 2.11405 0.00000 0.00000 0.00001 0.00001 2.11407 A5 2.11932 -0.00002 0.00007 -0.00024 -0.00017 2.11915 A6 2.04981 0.00002 -0.00007 0.00023 0.00016 2.04997 A7 2.11907 0.00000 0.00002 -0.00001 0.00001 2.11908 A8 2.11399 0.00000 -0.00002 0.00005 0.00003 2.11403 A9 2.05012 -0.00001 0.00000 -0.00004 -0.00005 2.05008 D1 -3.14081 -0.00003 -0.00036 -0.00046 -0.00083 3.14155 D2 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 D3 0.00002 0.00000 0.00003 -0.00009 -0.00006 -0.00004 D4 3.14084 0.00003 0.00038 0.00035 0.00074 3.14158 D5 0.00016 0.00000 -0.00003 -0.00013 -0.00016 0.00000 D6 3.14083 0.00003 0.00031 0.00050 0.00081 -3.14155 D7 -3.14066 -0.00003 -0.00042 -0.00050 -0.00092 -3.14159 D8 0.00000 0.00000 -0.00008 0.00013 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-7.703399D-08 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) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3887 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.074 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0723 -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) 117.8554 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8468 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.2977 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1264 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.4281 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4455 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.4136 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.1228 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4635 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.045 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0007 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0013 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 179.957 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0094 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0437 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9468 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000379 0.033136 -0.041454 2 1 0 0.000117 0.108511 1.031467 3 6 0 1.227973 -0.030010 -0.687056 4 1 0 1.289517 -0.105310 -1.756596 5 1 0 2.149591 -0.004917 -0.139532 6 6 0 -1.227245 0.006239 -0.690157 7 1 0 -2.148885 0.058730 -0.144643 8 1 0 -1.288338 -0.067272 -1.759840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075565 0.000000 3 C 1.388444 2.116635 0.000000 4 H 2.150059 3.079215 1.073951 0.000000 5 H 2.151785 2.450376 1.072284 1.834312 0.000000 6 C 1.388741 2.116806 2.455488 2.735658 3.421452 7 H 2.151893 2.450291 3.421295 3.801041 4.298951 8 H 2.150285 3.079353 2.735704 2.578138 3.801137 6 7 8 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073945 1.834470 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 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 0.000113 -0.450109 -0.000197 2 1 0 0.000097 -1.525674 0.000297 3 6 0 1.227686 0.198613 -0.000043 4 1 0 1.288980 1.270814 0.000210 5 1 0 2.149526 -0.349112 0.000535 6 6 0 -1.227802 0.198602 -0.000069 7 1 0 -2.149425 -0.349460 0.000652 8 1 0 -1.289158 1.270793 0.000161 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7990188 10.3479139 8.7042556 ********************************************************************** 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 -- -11.17297 -11.17270 -11.16515 -1.07192 -0.94487 Alpha occ. eigenvalues -- -0.75874 -0.65681 -0.60320 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46074 -0.33666 Alpha virt. eigenvalues -- 0.23151 0.28172 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39115 0.53007 0.58430 0.87935 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02662 1.08342 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30905 1.34490 1.38285 1.41028 Alpha virt. eigenvalues -- 1.56112 1.60756 1.73846 1.82609 2.07169 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05741 -0.86916 Beta occ. eigenvalues -- -0.74874 -0.64756 -0.59269 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27090 0.28822 0.31854 0.34897 Beta virt. eigenvalues -- 0.38797 0.39226 0.53163 0.59057 0.88560 Beta virt. eigenvalues -- 0.90776 1.00469 1.03557 1.09276 1.10780 Beta virt. eigenvalues -- 1.11226 1.13332 1.31474 1.35480 1.38390 Beta virt. eigenvalues -- 1.41725 1.56670 1.61111 1.74684 1.86432 Beta virt. eigenvalues -- 2.06954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309692 0.398680 0.387035 -0.051650 -0.045903 0.386928 2 H 0.398680 0.444033 -0.036115 0.001809 -0.001181 -0.036104 3 C 0.387035 -0.036115 5.343494 0.392804 0.389378 -0.089389 4 H -0.051650 0.001809 0.392804 0.465858 -0.020263 0.001486 5 H -0.045903 -0.001181 0.389378 -0.020263 0.463681 0.002232 6 C 0.386928 -0.036104 -0.089389 0.001486 0.002232 5.343633 7 H -0.045907 -0.001178 0.002232 0.000019 -0.000043 0.389363 8 H -0.051634 0.001808 0.001493 0.001594 0.000019 0.392784 7 8 1 C -0.045907 -0.051634 2 H -0.001178 0.001808 3 C 0.002232 0.001493 4 H 0.000019 0.001594 5 H -0.000043 0.000019 6 C 0.389363 0.392784 7 H 0.463682 -0.020249 8 H -0.020249 0.465828 Mulliken atomic charges: 1 1 C -0.287241 2 H 0.228247 3 C -0.390934 4 H 0.208342 5 H 0.212080 6 C -0.390933 7 H 0.212081 8 H 0.208357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.058994 2 H 0.000000 3 C 0.029489 4 H 0.000000 5 H 0.000000 6 C 0.029505 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881616 0.015428 -0.008385 0.002704 0.002570 -0.008414 2 H 0.015428 0.050421 -0.004158 -0.000001 0.000210 -0.004160 3 C -0.008385 -0.004158 1.159508 -0.018442 -0.018087 -0.030202 4 H 0.002704 -0.000001 -0.018442 -0.072365 0.002514 0.000024 5 H 0.002570 0.000210 -0.018087 0.002514 -0.074760 -0.000019 6 C -0.008414 -0.004160 -0.030202 0.000024 -0.000019 1.160110 7 H 0.002571 0.000210 -0.000020 -0.000010 0.000005 -0.018099 8 H 0.002703 -0.000001 0.000024 -0.000069 -0.000010 -0.018452 7 8 1 C 0.002571 0.002703 2 H 0.000210 -0.000001 3 C -0.000020 0.000024 4 H -0.000010 -0.000069 5 H 0.000005 -0.000010 6 C -0.018099 -0.018452 7 H -0.074794 0.002513 8 H 0.002513 -0.072399 Mulliken atomic spin densities: 1 1 C -0.872438 2 H 0.057949 3 C 1.080238 4 H -0.085645 5 H -0.087578 6 C 1.080787 7 H -0.087624 8 H -0.085689 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 179.1822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0291 Z= 0.0017 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7676 YY= -17.6639 ZZ= -22.3678 XY= 0.0003 XZ= -0.0002 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= 1.6026 ZZ= -3.1014 XY= 0.0003 XZ= -0.0002 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0022 YYY= 0.4368 ZZZ= 0.0023 XYY= -0.0007 XXY= -0.9623 XXZ= 0.0069 XZZ= 0.0002 YZZ= -0.0199 YYZ= 0.0026 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9678 YYYY= -45.4749 ZZZZ= -23.3136 XXXY= 0.0026 XXXZ= -0.0015 YYYX= -0.0001 YYYZ= -0.0011 ZZZX= -0.0003 ZZZY= -0.0005 XXYY= -34.6794 XXZZ= -35.6087 YYZZ= -13.2324 XXYZ= -0.0012 YYXZ= -0.0001 ZZXY= 0.0003 N-N= 6.502457911641D+01 E-N=-3.990489115540D+02 KE= 1.155871877617D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16280 -183.01286 -65.30354 -61.04652 2 H(1) 0.01482 66.26359 23.64449 22.10315 3 C(13) 0.18463 207.56277 74.06355 69.23549 4 H(1) -0.02146 -95.91492 -34.22483 -31.99377 5 H(1) -0.02193 -98.01906 -34.97564 -32.69564 6 C(13) 0.18475 207.69901 74.11217 69.28093 7 H(1) -0.02194 -98.06672 -34.99264 -32.71154 8 H(1) -0.02147 -95.96573 -34.24296 -32.01072 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260088 0.218593 -0.478681 2 Atom 0.042097 -0.037922 -0.004175 3 Atom -0.367506 -0.365414 0.732920 4 Atom -0.055461 0.067048 -0.011587 5 Atom 0.032191 -0.022645 -0.009546 6 Atom -0.367687 -0.365623 0.733310 7 Atom 0.032165 -0.022613 -0.009552 8 Atom -0.055501 0.067095 -0.011593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000030 0.000006 -0.000167 2 Atom -0.000008 0.000001 0.000026 3 Atom -0.014919 -0.000490 -0.000021 4 Atom 0.003670 -0.000019 0.000021 5 Atom -0.063063 0.000035 -0.000038 6 Atom 0.014887 0.000549 0.000056 7 Atom 0.063119 -0.000047 -0.000043 8 Atom -0.003680 0.000022 0.000022 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4787 -64.234 -22.920 -21.426 0.0000 0.0002 1.0000 1 C(13) Bbb 0.2186 29.333 10.467 9.784 -0.0007 1.0000 -0.0002 Bcc 0.2601 34.901 12.454 11.642 1.0000 0.0007 0.0000 Baa -0.0379 -20.233 -7.220 -6.749 0.0001 1.0000 -0.0008 2 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0000 0.0008 1.0000 Bcc 0.0421 22.461 8.015 7.492 1.0000 -0.0001 0.0000 Baa -0.3814 -51.182 -18.263 -17.073 0.7314 0.6819 0.0003 3 C(13) Bbb -0.3515 -47.169 -16.831 -15.734 -0.6819 0.7314 -0.0003 Bcc 0.7329 98.351 35.094 32.806 -0.0004 0.0000 1.0000 Baa -0.0556 -29.650 -10.580 -9.890 0.9996 -0.0299 0.0005 4 H(1) Bbb -0.0116 -6.182 -2.206 -2.062 -0.0005 -0.0002 1.0000 Bcc 0.0672 35.832 12.786 11.952 0.0299 0.9996 0.0003 Baa -0.0640 -34.143 -12.183 -11.389 0.5483 0.8363 0.0002 5 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 -0.0006 0.0001 1.0000 Bcc 0.0735 39.237 14.001 13.088 0.8363 -0.5483 0.0006 Baa -0.3816 -51.204 -18.271 -17.080 0.7312 -0.6822 -0.0003 6 C(13) Bbb -0.3517 -47.199 -16.842 -15.744 0.6822 0.7312 -0.0004 Bcc 0.7333 98.403 35.113 32.824 0.0005 0.0001 1.0000 Baa -0.0640 -34.163 -12.190 -11.396 -0.5486 0.8361 0.0002 7 H(1) Bbb -0.0096 -5.097 -1.819 -1.700 0.0007 0.0003 1.0000 Bcc 0.0736 39.260 14.009 13.096 0.8361 0.5486 -0.0008 Baa -0.0556 -29.672 -10.588 -9.897 0.9996 0.0300 -0.0005 8 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 0.0005 -0.0003 1.0000 Bcc 0.0672 35.857 12.795 11.961 -0.0300 0.9996 0.0003 --------------------------------------------------------------------------------- Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 Variables: B1=1.07556539 B2=1.38844422 B3=1.07395143 B4=1.0722836 B5=1.38874072 B6=1.07226902 B7=1.07394528 A1=117.85541769 A2=121.12642055 A3=121.42808528 A4=124.29774063 A5=121.41364161 A6=121.12283541 D1=-179.95495295 D2=0.00072936 D3=179.95695852 D4=-179.94679128 D5=0. 1|1|UNPC-UNK|FOpt|UHF|3-21G|C3H5(2)|PCUSER|09-Dec-2010|0||# opt hf/3-2 1g geom=connectivity||Allyl fragment optimisation||0,2|C,0.0003792713, 0.0331363436,-0.0414538522|H,0.0001173327,0.108511018,1.0314671557|C,1 .2279733676,-0.0300096703,-0.6870564102|H,1.2895170038,-0.1053103722,- 1.7565955004|H,2.14959126,-0.004917208,-0.1395320373|C,-1.2272452434,0 .0062387456,-0.6901566768|H,-2.1488853672,0.0587296725,-0.144643119|H, -1.2883381893,-0.0672720452,-1.7598399411||Version=IA32W-G03RevE.01|St ate=2-A|HF=-115.82304|S2=0.974707|S2-1=0.|S2A=0.758977|RMSD=8.020e-009 |RMSF=4.877e-005|Thermal=0.|Dipole=-0.0000011,0.0014756,0.0113863|PG=C 01 [X(C3H5)]||@ TO BEHOLD HARMS OF OUR OWN HANDS DOING, WHERE NONE BESIDE US WROUGHT, CAUSES SHARP RUING... SOPHOCLES Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 19:00:18 2010.