Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\allyl fragment 321G.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- allyl fragment 321G ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -2.28304 1.09853 -0.01703 H -3.27077 1.09728 0.39444 C -1.63659 2.31299 -0.28369 H -0.64887 2.31423 -0.69515 H -2.13073 3.23901 -0.07583 C -1.63586 -0.1143 -0.28927 H -2.12944 -1.04157 -0.08566 H -0.64813 -0.11305 -0.70073 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) 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) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0001 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.9999 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 -2.283044 1.098529 -0.017026 2 1 0 -3.270767 1.097284 0.394438 3 6 0 -1.636593 2.312989 -0.283687 4 1 0 -0.648870 2.314235 -0.695152 5 1 0 -2.130735 3.239011 -0.075825 6 6 0 -1.635856 -0.114300 -0.289266 7 1 0 -2.129436 -1.041568 -0.085663 8 1 0 -0.648134 -0.113055 -0.700730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 3.089097 1.070000 0.000000 5 H 2.146700 2.471400 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 2.652671 3.396345 7 H 2.146700 2.471400 3.396345 3.718193 4.280590 8 H 2.146700 3.089097 2.652671 2.427296 3.718193 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 CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.487443 0.000000 2 1 0 0.000000 1.557443 0.000000 3 6 0 0.000000 -0.213257 1.213648 4 1 0 0.000001 -1.283257 1.213648 5 1 0 -0.000001 0.321743 2.140295 6 6 0 0.000000 -0.213257 -1.213648 7 1 0 -0.000001 0.321743 -2.140295 8 1 0 0.000001 -1.283257 -1.213648 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864633 10.6277114 8.7945578 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787912613 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.08D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1084608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.821615021 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** 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 -- -11.17228 -11.17201 -11.16607 -1.07028 -0.94005 Alpha occ. eigenvalues -- -0.75926 -0.65758 -0.59960 -0.53223 -0.51860 Alpha occ. eigenvalues -- -0.45794 -0.33557 Alpha virt. eigenvalues -- 0.22766 0.28371 0.30494 0.33245 0.38253 Alpha virt. eigenvalues -- 0.38902 0.52227 0.57158 0.89341 0.90415 Alpha virt. eigenvalues -- 0.94398 1.00562 1.01803 1.07554 1.12034 Alpha virt. eigenvalues -- 1.12651 1.31294 1.34866 1.38615 1.40661 Alpha virt. eigenvalues -- 1.58549 1.60203 1.74057 1.83463 2.06279 Beta occ. eigenvalues -- -11.18152 -11.15247 -11.15219 -1.05535 -0.86344 Beta occ. eigenvalues -- -0.75169 -0.64701 -0.58856 -0.52156 -0.51518 Beta occ. eigenvalues -- -0.40511 Beta virt. eigenvalues -- 0.13415 0.26415 0.29181 0.31263 0.35231 Beta virt. eigenvalues -- 0.39048 0.39298 0.52346 0.57738 0.89914 Beta virt. eigenvalues -- 0.90909 1.00678 1.02796 1.08306 1.10342 Beta virt. eigenvalues -- 1.11436 1.13168 1.31755 1.35933 1.38788 Beta virt. eigenvalues -- 1.41334 1.59177 1.60462 1.75137 1.87385 Beta virt. eigenvalues -- 2.05875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.324261 0.398856 0.382418 -0.051895 -0.047433 0.382418 2 H 0.398856 0.432681 -0.032004 0.001578 -0.000882 -0.032004 3 C 0.382418 -0.032004 5.356356 0.394557 0.388540 -0.101451 4 H -0.051895 0.001578 0.394557 0.460310 -0.018117 0.001257 5 H -0.047433 -0.000882 0.388540 -0.018117 0.464379 0.002636 6 C 0.382418 -0.032004 -0.101451 0.001257 0.002636 5.356356 7 H -0.047433 -0.000882 0.002636 0.000037 -0.000049 0.388540 8 H -0.051895 0.001578 0.001257 0.001748 0.000037 0.394557 7 8 1 C -0.047433 -0.051895 2 H -0.000882 0.001578 3 C 0.002636 0.001257 4 H 0.000037 0.001748 5 H -0.000049 0.000037 6 C 0.388540 0.394557 7 H 0.464379 -0.018117 8 H -0.018117 0.460310 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.899454 0.015215 -0.007121 0.002800 0.003066 -0.007121 2 H 0.015215 0.049863 -0.003532 -0.000011 0.000189 -0.003532 3 C -0.007121 -0.003532 1.170164 -0.018984 -0.018328 -0.033356 4 H 0.002800 -0.000011 -0.018984 -0.072776 0.002239 0.000129 5 H 0.003066 0.000189 -0.018328 0.002239 -0.075297 -0.000011 6 C -0.007121 -0.003532 -0.033356 0.000129 -0.000011 1.170164 7 H 0.003066 0.000189 -0.000011 -0.000017 0.000005 -0.018328 8 H 0.002800 -0.000011 0.000129 0.000003 -0.000017 -0.018984 7 8 1 C 0.003066 0.002800 2 H 0.000189 -0.000011 3 C -0.000011 0.000129 4 H -0.000017 0.000003 5 H 0.000005 -0.000017 6 C -0.018328 -0.018984 7 H -0.075297 0.002239 8 H 0.002239 -0.072776 Mulliken charges and spin densities: 1 2 1 C -0.289296 -0.886750 2 H 0.231080 0.058368 3 C -0.392309 1.088961 4 H 0.210526 -0.086617 5 H 0.210891 -0.088154 6 C -0.392309 1.088961 7 H 0.210891 -0.088154 8 H 0.210526 -0.086617 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058216 -0.828382 3 C 0.029108 0.914191 6 C 0.029108 0.914191 Electronic spatial extent (au): = 177.6247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0435 Z= 0.0000 Tot= 0.0435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4025 YY= -17.4629 ZZ= -18.0592 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0943 YY= 1.8453 ZZ= 1.2490 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.3372 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0226 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.1684 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3770 YYYY= -46.3977 ZZZZ= -153.3451 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.5450 XXZZ= -34.9089 YYZZ= -34.7143 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.497879126131D+01 E-N=-3.989533349486D+02 KE= 1.155680948359D+02 Symmetry A' KE= 7.506250321875D+01 Symmetry A" KE= 4.050559161712D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16671 -187.41370 -66.87386 -62.51448 2 H(1) 0.01502 67.15857 23.96385 22.40169 3 C(13) 0.18721 210.46153 75.09791 70.20241 4 H(1) -0.02180 -97.42611 -34.76406 -32.49785 5 H(1) -0.02204 -98.53468 -35.15962 -32.86763 6 C(13) 0.18721 210.46153 75.09791 70.20241 7 H(1) -0.02204 -98.53468 -35.15962 -32.86763 8 H(1) -0.02180 -97.42611 -34.76406 -32.49785 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.488204 0.231979 0.256226 2 Atom -0.003612 -0.038764 0.042377 3 Atom 0.738699 -0.372191 -0.366508 4 Atom -0.011845 0.067271 -0.055425 5 Atom -0.009476 -0.024183 0.033659 6 Atom 0.738699 -0.372191 -0.366508 7 Atom -0.009476 -0.024183 0.033659 8 Atom -0.011845 0.067271 -0.055425 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000001 0.000001 0.013490 4 Atom 0.000000 0.000000 0.003749 5 Atom 0.000000 0.000000 0.063748 6 Atom 0.000001 -0.000001 -0.013490 7 Atom 0.000000 0.000000 -0.063748 8 Atom 0.000000 0.000000 -0.003749 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4882 -65.512 -23.376 -21.853 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2320 31.129 11.108 10.384 0.0000 1.0000 0.0000 Bcc 0.2562 34.383 12.269 11.469 0.0000 0.0000 1.0000 Baa -0.0388 -20.683 -7.380 -6.899 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0036 -1.927 -0.688 -0.643 1.0000 0.0000 0.0000 Bcc 0.0424 22.610 8.068 7.542 0.0000 0.0000 1.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 0.7766 -0.6300 3 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 0.6300 0.7766 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 -0.0305 0.9995 4 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 0.9995 0.0305 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 0.8406 -0.5417 5 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 0.5417 0.8406 Baa -0.3831 -51.413 -18.345 -17.150 0.0000 0.7766 0.6300 6 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.0000 -0.6300 0.7766 Bcc 0.7387 99.126 35.371 33.065 1.0000 0.0000 0.0000 Baa -0.0653 -34.821 -12.425 -11.615 0.0000 0.8406 0.5417 7 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 1.0000 0.0000 0.0000 Bcc 0.0747 39.878 14.229 13.302 0.0000 -0.5417 0.8406 Baa -0.0555 -29.633 -10.574 -9.885 0.0000 0.0305 0.9995 8 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 1.0000 0.0000 0.0000 Bcc 0.0674 35.953 12.829 11.993 0.0000 0.9995 -0.0305 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024628354 0.000031050 -0.010259629 2 1 -0.002131979 -0.000002688 0.000888180 3 6 -0.015926030 -0.008083503 0.006616905 4 1 0.001735976 0.003086041 -0.000716449 5 1 0.002942178 0.003955150 -0.001217094 6 6 -0.015930923 0.008043340 0.006653967 7 1 0.002944576 -0.003947728 -0.001235256 8 1 0.001737847 -0.003081661 -0.000730623 ------------------------------------------------------------------- Cartesian Forces: Max 0.024628354 RMS 0.007959124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015494614 RMS 0.004878870 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 --- 0.02070 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 0.45389 RFO step: Lambda=-2.46533460D-03 EMin= 2.07023637D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209137 RMS(Int)= 0.00068549 Iteration 2 RMS(Cart)= 0.00089940 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00231 0.00000 0.00616 0.00616 2.02817 R2 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R3 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R4 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 R5 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R6 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R7 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 A1 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A2 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A3 2.09440 0.01549 0.00000 0.06965 0.06965 2.16404 A4 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A5 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A6 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 A7 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A8 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A9 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 0.015495 0.000450 NO RMS Force 0.004879 0.000300 NO Maximum Displacement 0.113818 0.001800 NO RMS Displacement 0.041713 0.001200 NO Predicted change in Energy=-1.246795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248818 1.098572 -0.031283 2 1 0 -3.239551 1.097323 0.381434 3 6 0 -1.645280 2.329490 -0.280032 4 1 0 -0.655941 2.374446 -0.692075 5 1 0 -2.147725 3.253246 -0.068717 6 6 0 -1.644534 -0.130823 -0.285687 7 1 0 -2.146417 -1.055845 -0.078620 8 1 0 -0.655168 -0.173285 -0.697930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073261 0.000000 3 C 1.393303 2.120725 0.000000 4 H 2.145171 3.075469 1.072657 0.000000 5 H 2.157369 2.458196 1.072581 1.840186 0.000000 6 C 1.393303 2.120725 2.460320 2.723755 3.428148 7 H 2.157369 2.458196 3.428148 3.790085 4.309103 8 H 2.145171 3.075469 2.723755 2.547738 3.790085 6 7 8 6 C 0.000000 7 H 1.072581 0.000000 8 H 1.072657 1.840186 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.454337 0.000000 2 1 0 0.000000 1.527598 0.000000 3 6 0 0.000000 -0.199880 1.230160 4 1 0 0.000000 -1.271646 1.273869 5 1 0 0.000000 0.344115 2.154551 6 6 0 0.000000 -0.199880 -1.230160 7 1 0 0.000000 0.344115 -2.154551 8 1 0 0.000000 -1.271646 -1.273869 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4395256 10.3250777 8.6790052 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9287054128 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.06D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\allyl fragment 321G.chk" 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 = 0.9849 S= 0.6112 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1084608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.822956389 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9794 S= 0.6088 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9794, after 0.7593 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003658683 0.000004613 -0.001524136 2 1 -0.001482985 -0.000001870 0.000617794 3 6 -0.002477554 -0.005095409 0.001021031 4 1 0.000835827 0.001576194 -0.000344760 5 1 0.000555021 -0.000247287 -0.000231753 6 6 -0.002480644 0.005089158 0.001044436 7 1 0.000554870 0.000248686 -0.000230613 8 1 0.000836783 -0.001574086 -0.000351999 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095409 RMS 0.001958181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877618 RMS 0.001379314 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= -1.34D-03 DEPred=-1.25D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2119D-01 Trust test= 1.08D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13974 0.16000 0.16000 0.16000 0.16658 Eigenvalues --- 0.23153 0.36807 0.37230 0.37230 0.37230 Eigenvalues --- 0.37614 0.43350 0.45389 RFO step: Lambda=-1.50454981D-04 EMin= 2.07023637D-02 Quartic linear search produced a step of 0.11201. Iteration 1 RMS(Cart)= 0.00921419 RMS(Int)= 0.00007525 Iteration 2 RMS(Cart)= 0.00006580 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.47D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00161 0.00069 0.00449 0.00518 2.03335 R2 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R3 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R4 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 R5 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R6 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R7 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 A1 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A2 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A3 2.16404 0.00027 0.00780 -0.00203 0.00577 2.16982 A4 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A5 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A6 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 A7 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A8 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A9 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.003878 0.000450 NO RMS Force 0.001379 0.000300 NO Maximum Displacement 0.026587 0.001800 NO RMS Displacement 0.009218 0.001200 NO Predicted change in Energy=-8.791620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243527 1.098579 -0.033487 2 1 0 -3.236791 1.097327 0.380285 3 6 0 -1.645652 2.326484 -0.279884 4 1 0 -0.655517 2.388516 -0.692221 5 1 0 -2.151803 3.247094 -0.067032 6 6 0 -1.644908 -0.127818 -0.285524 7 1 0 -2.150500 -1.049703 -0.076906 8 1 0 -0.654736 -0.187353 -0.698141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 C 1.387774 2.116217 0.000000 4 H 2.149335 3.079028 1.074354 0.000000 5 H 2.150734 2.449243 1.071923 1.834909 0.000000 6 C 1.387774 2.116217 2.454308 2.734269 3.419753 7 H 2.150734 2.449243 3.419753 3.799333 4.296809 8 H 2.149335 3.079028 2.734269 2.575875 3.799333 6 7 8 6 C 0.000000 7 H 1.071923 0.000000 8 H 1.074354 1.834909 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.449676 0.000000 2 1 0 0.000000 1.525679 0.000000 3 6 0 0.000000 -0.198406 1.227154 4 1 0 0.000000 -1.271039 1.287938 5 1 0 0.000000 0.349605 2.148404 6 6 0 0.000000 -0.198406 -1.227154 7 1 0 0.000000 0.349605 -2.148404 8 1 0 0.000000 -1.271039 -1.287938 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8283572 10.3585010 8.7124861 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0488982152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.06D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\allyl fragment 321G.chk" 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 = 0.9778 S= 0.6081 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1084608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823038394 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000941656 -0.000001187 0.000392278 2 1 0.000256903 0.000000324 -0.000107026 3 6 0.000654827 0.000275164 -0.000272189 4 1 -0.000267061 0.000101084 0.000111469 5 1 -0.000045579 0.000249257 0.000019530 6 6 0.000654994 -0.000273512 -0.000273450 7 1 -0.000045428 -0.000249372 0.000018384 8 1 -0.000266999 -0.000101758 0.000111003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941656 RMS 0.000328656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725936 RMS 0.000247291 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= -8.20D-05 DEPred=-8.79D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.4017D-01 9.0464D-02 Trust test= 9.33D-01 RLast= 3.02D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12781 0.16000 0.16000 0.16000 0.16662 Eigenvalues --- 0.23430 0.37037 0.37230 0.37230 0.37251 Eigenvalues --- 0.38071 0.45389 0.48561 RFO step: Lambda=-2.38947134D-06 EMin= 2.07023637D-02 Quartic linear search produced a step of -0.07085. Iteration 1 RMS(Cart)= 0.00091902 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.48D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00028 -0.00037 -0.00031 -0.00068 2.03267 R2 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R3 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R4 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 R5 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R6 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R7 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 A1 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A2 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A3 2.16982 -0.00002 -0.00041 0.00013 -0.00028 2.16954 A4 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A5 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A6 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 A7 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A8 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A9 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000726 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.002165 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-1.674319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243859 1.098578 -0.033349 2 1 0 -3.236792 1.097327 0.380285 3 6 0 -1.645492 2.327079 -0.279949 4 1 0 -0.655729 2.389661 -0.692130 5 1 0 -2.151586 3.248078 -0.067120 6 6 0 -1.644747 -0.128412 -0.285592 7 1 0 -2.150282 -1.050687 -0.076999 8 1 0 -0.654947 -0.188498 -0.698055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.150126 3.079299 1.073983 0.000000 5 H 2.151745 2.450220 1.072226 1.834422 0.000000 6 C 1.388549 2.116703 2.455497 2.735712 3.421301 7 H 2.151745 2.450220 3.421301 3.801061 4.298777 8 H 2.150126 3.079299 2.735712 2.578166 3.801061 6 7 8 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450033 0.000000 2 1 0 0.000000 1.525676 0.000000 3 6 0 0.000000 -0.198582 1.227749 4 1 0 0.000000 -1.270812 1.289083 5 1 0 0.000000 0.349366 2.149389 6 6 0 0.000000 -0.198582 -1.227749 7 1 0 0.000000 0.349366 -2.149389 8 1 0 0.000000 -1.270812 -1.289083 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255329296 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.07D-02 NBF= 22 15 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\allyl fragment 321G.chk" 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 = 0.9741 S= 0.6064 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1084608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823040097 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074323 -0.000000094 0.000030961 2 1 0.000044127 0.000000056 -0.000018382 3 6 0.000044617 -0.000058932 -0.000018715 4 1 -0.000017373 0.000007002 0.000007253 5 1 -0.000012136 0.000019429 0.000005098 6 6 0.000044581 0.000059045 -0.000018444 7 1 -0.000012124 -0.000019460 0.000005009 8 1 -0.000017369 -0.000007046 0.000007221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074323 RMS 0.000030485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047803 RMS 0.000017880 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-06 DEPred=-1.67D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-03 DXNew= 5.4017D-01 8.8022D-03 Trust test= 1.02D+00 RLast= 2.93D-03 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12808 0.16000 0.16000 0.16000 0.16641 Eigenvalues --- 0.22800 0.36727 0.37095 0.37230 0.37230 Eigenvalues --- 0.37308 0.45389 0.51088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.38345203D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01860 -0.01860 Iteration 1 RMS(Cart)= 0.00007008 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.26D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00005 -0.00001 -0.00013 -0.00014 2.03253 R2 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R3 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R4 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 R5 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R6 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R7 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 A1 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A2 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A3 2.16954 -0.00004 -0.00001 -0.00016 -0.00016 2.16937 A4 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A5 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A6 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 A7 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A8 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A9 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 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 0.000048 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.277268D-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) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.074 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0722 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0722 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8473 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8473 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.3054 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.1212 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.4197 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4591 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.4197 -DE/DX = 0.0 ! ! A8 A(1,6,8) 121.1212 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4591 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -180.0 -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 -2.243859 1.098578 -0.033349 2 1 0 -3.236792 1.097327 0.380285 3 6 0 -1.645492 2.327079 -0.279949 4 1 0 -0.655729 2.389661 -0.692130 5 1 0 -2.151586 3.248078 -0.067120 6 6 0 -1.644747 -0.128412 -0.285592 7 1 0 -2.150282 -1.050687 -0.076999 8 1 0 -0.654947 -0.188498 -0.698055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.150126 3.079299 1.073983 0.000000 5 H 2.151745 2.450220 1.072226 1.834422 0.000000 6 C 1.388549 2.116703 2.455497 2.735712 3.421301 7 H 2.151745 2.450220 3.421301 3.801061 4.298777 8 H 2.150126 3.079299 2.735712 2.578166 3.801061 6 7 8 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450033 0.000000 2 1 0 0.000000 1.525676 0.000000 3 6 0 0.000000 -0.198582 1.227749 4 1 0 0.000000 -1.270812 1.289083 5 1 0 0.000000 0.349366 2.149389 6 6 0 0.000000 -0.198582 -1.227749 7 1 0 0.000000 0.349366 -2.149389 8 1 0 0.000000 -1.270812 -1.289083 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 ********************************************************************** 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 -11.17270 -11.16515 -1.07193 -0.94489 Alpha occ. eigenvalues -- -0.75872 -0.65683 -0.60320 -0.54003 -0.50758 Alpha occ. eigenvalues -- -0.46075 -0.33666 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30866 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53009 0.58432 0.87934 0.90296 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02665 1.08344 1.12330 Alpha virt. eigenvalues -- 1.12845 1.30906 1.34491 1.38279 1.41030 Alpha virt. eigenvalues -- 1.56115 1.60759 1.73850 1.82609 2.07174 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05743 -0.86918 Beta occ. eigenvalues -- -0.74871 -0.64758 -0.59269 -0.52857 -0.50410 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27091 0.28821 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39227 0.53164 0.59059 0.88560 Beta virt. eigenvalues -- 0.90775 1.00469 1.03560 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35480 1.38384 Beta virt. eigenvalues -- 1.41728 1.56673 1.61115 1.74687 1.86432 Beta virt. eigenvalues -- 2.06959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309722 0.398676 0.386976 -0.051653 -0.045913 0.386976 2 H 0.398676 0.444078 -0.036118 0.001809 -0.001180 -0.036118 3 C 0.386976 -0.036118 5.343561 0.392795 0.389382 -0.089375 4 H -0.051653 0.001809 0.392795 0.465852 -0.020250 0.001490 5 H -0.045913 -0.001180 0.389382 -0.020250 0.463655 0.002232 6 C 0.386976 -0.036118 -0.089375 0.001490 0.002232 5.343561 7 H -0.045913 -0.001180 0.002232 0.000019 -0.000043 0.389382 8 H -0.051653 0.001809 0.001490 0.001594 0.000019 0.392795 7 8 1 C -0.045913 -0.051653 2 H -0.001180 0.001809 3 C 0.002232 0.001490 4 H 0.000019 0.001594 5 H -0.000043 0.000019 6 C 0.389382 0.392795 7 H 0.463655 -0.020250 8 H -0.020250 0.465852 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881547 0.015427 -0.008407 0.002704 0.002571 -0.008407 2 H 0.015427 0.050424 -0.004160 -0.000001 0.000210 -0.004160 3 C -0.008407 -0.004160 1.159779 -0.018445 -0.018094 -0.030199 4 H 0.002704 -0.000001 -0.018445 -0.072383 0.002513 0.000024 5 H 0.002571 0.000210 -0.018094 0.002513 -0.074770 -0.000020 6 C -0.008407 -0.004160 -0.030199 0.000024 -0.000020 1.159779 7 H 0.002571 0.000210 -0.000020 -0.000010 0.000005 -0.018094 8 H 0.002704 -0.000001 0.000024 -0.000069 -0.000010 -0.018445 7 8 1 C 0.002571 0.002704 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 -0.018094 -0.018445 7 H -0.074770 0.002513 8 H 0.002513 -0.072383 Mulliken charges and spin densities: 1 2 1 C -0.287220 -0.872384 2 H 0.228223 0.057950 3 C -0.390943 1.080479 4 H 0.208343 -0.085667 5 H 0.212099 -0.087595 6 C -0.390943 1.080479 7 H 0.212099 -0.087595 8 H 0.208343 -0.085667 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.058997 -0.814434 3 C 0.029498 0.907217 6 C 0.029498 0.907217 Electronic spatial extent (au): = 179.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3677 YY= -17.6640 ZZ= -17.7675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1013 YY= 1.6024 ZZ= 1.4989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4371 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0199 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.9632 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3134 YYYY= -45.4747 ZZZZ= -155.9657 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2323 XXZZ= -35.6078 YYZZ= -34.6782 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502553292961D+01 E-N=-3.990509378877D+02 KE= 1.155873329332D+02 Symmetry A' KE= 7.509303030119D+01 Symmetry A" KE= 4.049430263204D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16278 -182.99896 -65.29858 -61.04188 2 H(1) 0.01482 66.26193 23.64390 22.10260 3 C(13) 0.18468 207.61653 74.08274 69.25342 4 H(1) -0.02146 -95.93989 -34.23374 -32.00210 5 H(1) -0.02193 -98.03788 -34.98235 -32.70192 6 C(13) 0.18468 207.61653 74.08274 69.25342 7 H(1) -0.02193 -98.03788 -34.98235 -32.70192 8 H(1) -0.02146 -95.93989 -34.23374 -32.00210 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.478639 0.218552 0.260087 2 Atom -0.004173 -0.037915 0.042089 3 Atom 0.733098 -0.365502 -0.367596 4 Atom -0.011591 0.067068 -0.055477 5 Atom -0.009545 -0.022620 0.032166 6 Atom 0.733098 -0.365502 -0.367596 7 Atom -0.009545 -0.022620 0.032166 8 Atom -0.011591 0.067068 -0.055477 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.014897 4 Atom 0.000000 0.000000 -0.003675 5 Atom 0.000000 0.000000 0.063096 6 Atom 0.000000 0.000000 -0.014897 7 Atom 0.000000 0.000000 -0.063096 8 Atom 0.000000 0.000000 0.003675 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.229 -22.918 -21.424 1.0000 0.0000 0.0000 1 C(13) Bbb 0.2186 29.328 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.901 12.454 11.642 0.0000 0.0000 1.0000 Baa -0.0379 -20.230 -7.219 -6.748 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 1.0000 0.0000 0.0000 Bcc 0.0421 22.457 8.013 7.491 0.0000 0.0000 1.0000 Baa -0.3815 -51.191 -18.266 -17.076 0.0000 -0.6819 0.7315 3 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 0.7315 0.6819 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 0.0299 0.9996 4 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.9996 -0.0299 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.8361 -0.5485 5 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 0.5485 0.8361 Baa -0.3815 -51.191 -18.266 -17.076 0.0000 0.6819 0.7315 6 C(13) Bbb -0.3516 -47.183 -16.836 -15.739 0.0000 0.7315 -0.6819 Bcc 0.7331 98.375 35.103 32.814 1.0000 0.0000 0.0000 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.8361 0.5485 7 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 0.0000 0.0000 Bcc 0.0736 39.247 14.004 13.092 0.0000 -0.5485 0.8361 Baa -0.0556 -29.659 -10.583 -9.893 0.0000 -0.0299 0.9996 8 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 1.0000 0.0000 0.0000 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.9996 0.0299 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|UHF|3-21G|C3H5(2)|XZ7013|07-Dec-20 15|0||# opt hf/3-21g geom=connectivity||allyl fragment 321G||0,2|C,-2. 2438591842,1.0985784322,-0.0333490683|H,-3.2367916626,1.0973265887,0.3 802851785|C,-1.6454923931,2.3270785981,-0.2799494027|H,-0.6557294808,2 .3896607889,-0.6921300736|H,-2.1515858631,3.2480784301,-0.0671202369|C ,-1.6447474038,-0.1284120081,-0.2855924696|H,-2.150281629,-1.050687253 5,-0.0769994122|H,-0.6549472741,-0.1884984571,-0.6980550505||Version=E M64W-G09RevD.01|State=2-A"|HF=-115.8230401|S2=0.97466|S2-1=0.|S2A=0.75 8974|RMSD=1.343e-009|RMSF=3.048e-005|Dipole=-0.0105921,-0.0000134,0.00 44124|Quadrupole=0.674198,1.1144037,-1.7886017,0.0027193,-1.2413857,0. 0062949|PG=CS [SG(C1H1),X(C2H4)]||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:05:18 2015.