Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.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_opt_321g1 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -0.98902 1.1658 0. C 0.51813 1.1658 0. H 0.8922 1.71852 -0.90237 H -1.37883 2.21216 0. H -1.38255 0.64261 -0.90491 C 1.07788 -0.23352 -0.00007 H 2.19415 -0.20693 -0.00013 H 0.73813 -0.79321 -0.90496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,4) 1.1166 estimate D2E/DX2 ! ! R3 R(1,5) 1.1169 estimate D2E/DX2 ! ! R4 R(2,3) 1.1224 estimate D2E/DX2 ! ! R5 R(2,6) 1.5071 estimate D2E/DX2 ! ! R6 R(6,7) 1.1166 estimate D2E/DX2 ! ! R7 R(6,8) 1.1169 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.4325 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.6308 estimate D2E/DX2 ! ! A3 A(4,1,5) 108.4186 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4684 estimate D2E/DX2 ! ! A5 A(1,2,6) 111.802 estimate D2E/DX2 ! ! A6 A(3,2,6) 109.4761 estimate D2E/DX2 ! ! A7 A(2,6,7) 110.4371 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.629 estimate D2E/DX2 ! ! A9 A(7,6,8) 108.421 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -58.5119 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9971 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 61.5233 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -59.9619 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 179.9967 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 59.9566 estimate D2E/DX2 ! ! D7 D(3,2,6,7) 58.516 estimate D2E/DX2 ! ! D8 D(3,2,6,8) -61.5241 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 -0.989015 1.165803 0.000000 2 6 0 0.518135 1.165803 0.000000 3 1 0 0.892202 1.718518 -0.902368 4 1 0 -1.378828 2.212163 0.000000 5 1 0 -1.382547 0.642612 -0.904910 6 6 0 1.077882 -0.233525 -0.000072 7 1 0 2.194154 -0.206929 -0.000130 8 1 0 0.738127 -0.793206 -0.904963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507150 0.000000 3 H 2.158411 1.122358 0.000000 4 H 1.116612 2.166411 2.493097 0.000000 5 H 1.116897 2.169143 2.516359 1.811730 0.000000 6 C 2.496033 1.507128 2.158492 3.466528 2.764066 7 H 3.466548 2.166433 2.493283 4.314882 3.785913 8 H 2.764000 2.169118 2.516447 3.785855 2.561022 6 7 8 6 C 0.000000 7 H 1.116589 0.000000 8 H 1.116917 1.811756 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248012 -0.267036 -0.155560 2 6 0 -0.000010 0.570117 -0.041028 3 1 0 0.000084 1.109006 0.943495 4 1 0 2.157423 0.374894 -0.067692 5 1 0 1.280545 -1.037552 0.652342 6 6 0 -1.248021 -0.267014 -0.155545 7 1 0 -2.157459 0.374837 -0.067673 8 1 0 -1.280476 -1.037593 0.652328 --------------------------------------------------------------------- Rotational constants (GHZ): 43.7132605 9.6617683 8.5094435 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.0817967133 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.63D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=1328941. 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.702087371 A.U. after 18 cycles NFock= 18 Conv=0.30D-08 -V/T= 2.0041 = 0.0000 = 0.0000 = 0.5000 = 1.6956 S= 0.8948 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6956, after 0.8966 ********************************************************************** 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 -- -11.19825 -11.19792 -11.17745 -1.04984 -0.93624 Alpha occ. eigenvalues -- -0.73454 -0.61126 -0.57259 -0.55617 -0.49008 Alpha occ. eigenvalues -- -0.42017 -0.39181 Alpha virt. eigenvalues -- 0.14119 0.26733 0.32685 0.32859 0.35050 Alpha virt. eigenvalues -- 0.35875 0.44733 0.46716 0.90245 0.94402 Alpha virt. eigenvalues -- 0.95007 0.99134 0.99376 1.06710 1.09692 Alpha virt. eigenvalues -- 1.15919 1.21856 1.25872 1.32218 1.33225 Alpha virt. eigenvalues -- 1.36944 1.37537 1.74451 1.94427 2.21677 Beta occ. eigenvalues -- -11.20711 -11.16958 -11.16924 -1.04521 -0.85426 Beta occ. eigenvalues -- -0.73072 -0.59567 -0.56534 -0.54696 -0.47597 Beta occ. eigenvalues -- -0.38603 Beta virt. eigenvalues -- 0.14385 0.14633 0.27798 0.33548 0.33801 Beta virt. eigenvalues -- 0.35193 0.38551 0.44481 0.47601 0.92434 Beta virt. eigenvalues -- 0.97069 0.97151 1.00212 1.07353 1.08158 Beta virt. eigenvalues -- 1.10693 1.16682 1.19453 1.28262 1.32940 Beta virt. eigenvalues -- 1.33556 1.37658 1.38299 1.75869 1.98939 Beta virt. eigenvalues -- 2.20624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.546597 0.242729 -0.057567 0.365763 0.356783 -0.099300 2 C 0.242729 5.638204 0.359240 -0.052697 -0.059024 0.242734 3 H -0.057567 0.359240 0.535942 -0.000682 0.002925 -0.057553 4 H 0.365763 -0.052697 -0.000682 0.530831 -0.034484 0.003859 5 H 0.356783 -0.059024 0.002925 -0.034484 0.539676 -0.000805 6 C -0.099300 0.242734 -0.057553 0.003859 -0.000805 5.546569 7 H 0.003859 -0.052692 -0.000682 -0.000073 -0.000069 0.365765 8 H -0.000805 -0.059028 0.002925 -0.000069 0.002489 0.356785 7 8 1 C 0.003859 -0.000805 2 C -0.052692 -0.059028 3 H -0.000682 0.002925 4 H -0.000073 -0.000069 5 H -0.000069 0.002489 6 C 0.365765 0.356785 7 H 0.530809 -0.034480 8 H -0.034480 0.539682 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.475385 0.010996 -0.035466 -0.031190 -0.029762 -0.031253 2 C 0.010996 -1.581768 0.043944 0.014277 0.031850 0.010996 3 H -0.035466 0.043944 0.214837 -0.001232 0.000167 -0.035458 4 H -0.031190 0.014277 -0.001232 -0.093737 0.013505 0.000076 5 H -0.029762 0.031850 0.000167 0.013505 -0.156635 0.001310 6 C -0.031253 0.010996 -0.035458 0.000076 0.001310 1.475372 7 H 0.000076 0.014274 -0.001232 0.000006 0.000041 -0.031190 8 H 0.001310 0.031853 0.000167 0.000041 -0.003386 -0.029763 7 8 1 C 0.000076 0.001310 2 C 0.014274 0.031853 3 H -0.001232 0.000167 4 H 0.000006 0.000041 5 H 0.000041 -0.003386 6 C -0.031190 -0.029763 7 H -0.093728 0.013504 8 H 0.013504 -0.156648 Mulliken charges and spin densities: 1 2 1 C -0.358058 1.360097 2 C -0.259467 -1.423578 3 H 0.215454 0.185727 4 H 0.187552 -0.098254 5 H 0.192509 -0.142910 6 C -0.358055 1.360090 7 H 0.187563 -0.098249 8 H 0.192503 -0.142922 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.022003 1.118932 2 C -0.044013 -1.237851 6 C 0.022011 1.118919 Electronic spatial extent (au): = 187.9345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1661 Z= 1.5423 Tot= 1.5512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9958 YY= -20.8654 ZZ= -20.7503 XY= 0.0001 XZ= 0.0002 YZ= -0.3933 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5413 YY= -0.3283 ZZ= -0.2131 XY= 0.0001 XZ= 0.0002 YZ= -0.3933 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= -0.5558 ZZZ= 3.2041 XYY= 0.0001 XXY= 2.3133 XXZ= 2.6328 XZZ= 0.0001 YZZ= 0.1350 YYZ= 2.4216 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -177.5603 YYYY= -55.8000 ZZZZ= -30.5310 XXXY= -0.0003 XXXZ= 0.0006 YYYX= 0.0002 YYYZ= -0.8275 ZZZX= 0.0004 ZZZY= -0.1880 XXYY= -39.0545 XXZZ= -37.4752 YYZZ= -13.0918 XXYZ= -1.8867 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 6.208179671333D+01 E-N=-3.927189389051D+02 KE= 1.152335939313D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.41090 461.93477 164.82981 154.08485 2 C(13) -0.42199 -474.39535 -169.27605 -158.24125 3 H(1) 0.05473 244.62138 87.28699 81.59691 4 H(1) -0.02226 -99.49454 -35.50212 -33.18781 5 H(1) -0.03610 -161.37607 -57.58299 -53.82926 6 C(13) 0.41088 461.91191 164.82165 154.07723 7 H(1) -0.02226 -99.48922 -35.50023 -33.18603 8 H(1) -0.03611 -161.39268 -57.58892 -53.83480 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.394020 -0.159021 0.553041 2 Atom 0.412939 -0.165919 -0.247021 3 Atom 0.070200 0.010498 -0.080698 4 Atom 0.023536 -0.000547 -0.022989 5 Atom -0.061042 0.012262 0.048780 6 Atom -0.394040 -0.159043 0.553083 7 Atom 0.023547 -0.000560 -0.022987 8 Atom -0.061040 0.012267 0.048772 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014930 -0.008020 0.497708 2 Atom -0.000003 0.000010 0.617412 3 Atom -0.000008 -0.000012 -0.031889 4 Atom 0.080551 0.003896 0.023966 5 Atom 0.004691 0.005299 -0.056058 6 Atom -0.014948 0.007994 0.497688 7 Atom -0.080549 -0.003898 0.023966 8 Atom -0.004700 -0.005292 -0.056058 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4244 -56.949 -20.321 -18.996 -0.4873 0.7765 -0.3994 1 C(13) Bbb -0.3846 -51.605 -18.414 -17.214 0.8732 0.4335 -0.2226 Bcc 0.8090 108.553 38.735 36.210 -0.0003 0.4573 0.8893 Baa -0.8252 -110.736 -39.513 -36.937 0.0000 -0.6835 0.7299 2 C(13) Bbb 0.4123 55.323 19.741 18.454 -0.0073 0.7299 0.6835 Bcc 0.4129 55.413 19.773 18.484 1.0000 0.0053 0.0050 Baa -0.0907 -48.416 -17.276 -16.150 0.0001 0.3004 0.9538 3 H(1) Bbb 0.0205 10.960 3.911 3.656 0.0001 0.9538 -0.3004 Bcc 0.0702 37.456 13.365 12.494 1.0000 -0.0001 -0.0001 Baa -0.0748 -39.935 -14.250 -13.321 -0.5974 0.7441 -0.2990 4 H(1) Bbb -0.0210 -11.226 -4.006 -3.744 -0.3125 0.1274 0.9413 Bcc 0.0959 51.160 18.255 17.065 0.7386 0.6558 0.1564 Baa -0.0625 -33.326 -11.892 -11.116 0.9799 -0.1552 -0.1249 5 H(1) Bbb -0.0270 -14.423 -5.147 -4.811 0.1990 0.7946 0.5736 Bcc 0.0895 47.749 17.038 15.927 0.0102 -0.5870 0.8095 Baa -0.4244 -56.949 -20.321 -18.996 0.4876 0.7764 -0.3993 6 C(13) Bbb -0.3846 -51.606 -18.414 -17.214 0.8731 -0.4337 0.2228 Bcc 0.8090 108.555 38.735 36.210 0.0002 0.4572 0.8893 Baa -0.0748 -39.935 -14.250 -13.321 0.5973 0.7442 -0.2990 7 H(1) Bbb -0.0210 -11.225 -4.005 -3.744 0.3125 0.1274 0.9413 Bcc 0.0959 51.160 18.255 17.065 0.7386 -0.6557 -0.1564 Baa -0.0625 -33.325 -11.891 -11.116 0.9799 0.1553 0.1249 8 H(1) Bbb -0.0270 -14.422 -5.146 -4.811 -0.1991 0.7945 0.5737 Bcc 0.0895 47.748 17.038 15.927 -0.0101 -0.5870 0.8095 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012547401 0.046898200 -0.039831365 2 6 -0.028141385 -0.041545623 -0.028464185 3 1 0.005161594 0.007605422 0.031046671 4 1 -0.002304145 -0.023358967 0.010672727 5 1 -0.001422198 -0.004761305 0.027870426 6 6 0.038862223 0.029057104 -0.039845290 7 1 -0.020821813 -0.010809548 0.010671204 8 1 -0.003881677 -0.003085282 0.027879811 ------------------------------------------------------------------- Cartesian Forces: Max 0.046898200 RMS 0.025161700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027882500 RMS 0.017055189 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 --- 0.00671 0.00672 0.03563 0.05174 0.05174 Eigenvalues --- 0.12168 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23432 0.31326 0.31639 0.31641 0.31878 Eigenvalues --- 0.31881 0.31910 0.31912 RFO step: Lambda=-4.80158624D-02 EMin= 6.71366645D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.11147916 RMS(Int)= 0.02008710 Iteration 2 RMS(Cart)= 0.01430293 RMS(Int)= 0.00886392 Iteration 3 RMS(Cart)= 0.00026196 RMS(Int)= 0.00886075 Iteration 4 RMS(Cart)= 0.00000293 RMS(Int)= 0.00886075 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00886075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 -0.00882 0.00000 -0.01970 -0.01970 2.82840 R2 2.11009 -0.02108 0.00000 -0.04673 -0.04673 2.06336 R3 2.11063 -0.01985 0.00000 -0.04403 -0.04403 2.06660 R4 2.12095 -0.01950 0.00000 -0.04391 -0.04391 2.07704 R5 2.84806 -0.00882 0.00000 -0.01969 -0.01969 2.82837 R6 2.11005 -0.02107 0.00000 -0.04671 -0.04671 2.06334 R7 2.11067 -0.01986 0.00000 -0.04406 -0.04406 2.06661 A1 1.92741 0.02214 0.00000 0.11853 0.10566 2.03307 A2 1.93087 0.01935 0.00000 0.10753 0.09461 2.02548 A3 1.89226 0.00072 0.00000 0.06420 0.04625 1.93851 A4 1.91058 0.00292 0.00000 0.06931 0.05879 1.96937 A5 1.95131 0.02269 0.00000 0.08930 0.08090 2.03221 A6 1.91072 0.00291 0.00000 0.06925 0.05873 1.96945 A7 1.92749 0.02213 0.00000 0.11849 0.10562 2.03311 A8 1.93084 0.01936 0.00000 0.10755 0.09463 2.02547 A9 1.89230 0.00071 0.00000 0.06418 0.04623 1.93854 D1 -1.02122 0.00005 0.00000 0.03768 0.03412 -0.98710 D2 -3.14154 -0.02058 0.00000 -0.15618 -0.16380 2.97784 D3 1.07378 0.02788 0.00000 0.26466 0.27229 1.34607 D4 -1.04653 0.00725 0.00000 0.07080 0.07436 -0.97217 D5 3.14154 0.02058 0.00000 0.15620 0.16382 -2.97783 D6 1.04644 -0.00724 0.00000 -0.07078 -0.07434 0.97210 D7 1.02130 -0.00006 0.00000 -0.03771 -0.03415 0.98714 D8 -1.07380 -0.02788 0.00000 -0.26469 -0.27231 -1.34610 Item Value Threshold Converged? Maximum Force 0.027882 0.000450 NO RMS Force 0.017055 0.000300 NO Maximum Displacement 0.224613 0.001800 NO RMS Displacement 0.112520 0.001200 NO Predicted change in Energy=-3.111810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984936 1.215171 -0.075040 2 6 0 0.510345 1.154312 -0.099980 3 1 0 0.951020 1.805326 -0.868133 4 1 0 -1.429831 2.202216 0.066441 5 1 0 -1.501408 0.660494 -0.863422 6 6 0 1.122178 -0.211404 -0.075125 7 1 0 2.203853 -0.257949 0.066299 8 1 0 0.798885 -0.896926 -0.863483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496727 0.000000 3 H 2.173753 1.099123 0.000000 4 H 1.091883 2.211354 2.588320 0.000000 5 H 1.093598 2.207680 2.706485 1.801854 0.000000 6 C 2.544611 1.496708 2.173788 3.515445 2.874860 7 H 3.515457 2.211357 2.588408 4.388175 3.928979 8 H 2.874824 2.207661 2.706535 3.928946 2.777932 6 7 8 6 C 0.000000 7 H 1.091873 0.000000 8 H 1.093603 1.801866 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272304 -0.245421 -0.126145 2 6 0 -0.000008 0.534458 -0.011248 3 1 0 0.000039 1.227535 0.841814 4 1 0 2.194079 0.334953 -0.201684 5 1 0 1.388986 -1.079574 0.571371 6 6 0 -1.272306 -0.245409 -0.126135 7 1 0 -2.194096 0.334923 -0.201676 8 1 0 -1.388946 -1.079606 0.571346 --------------------------------------------------------------------- Rotational constants (GHZ): 47.0416367 9.3237166 8.2276849 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.1061064028 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.84D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004135 0.000002 0.000000 Ang= 0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.6746 S= 0.8873 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 canonical form, NReq=1328941. 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) = -115.732332151 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0036 = 0.0000 = 0.0000 = 0.5000 = 1.6107 S= 0.8641 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6107, after 0.8696 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015534072 0.021937803 -0.022044930 2 6 -0.023730179 -0.035035412 -0.022667198 3 1 0.007321040 0.010804285 0.025245322 4 1 0.003934078 -0.008464174 0.003905134 5 1 0.000441432 -0.009281862 0.016851040 6 6 0.014591492 0.022564529 -0.022048848 7 1 -0.009314506 0.000510632 0.003904451 8 1 -0.008777428 -0.003035801 0.016855028 ------------------------------------------------------------------- Cartesian Forces: Max 0.035035412 RMS 0.016424228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022318445 RMS 0.010717741 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= -3.02D-02 DEPred=-3.11D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 5.0454D-01 1.5994D+00 Trust test= 9.72D-01 RLast= 5.33D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.533 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11667333 RMS(Int)= 0.10227355 Iteration 2 RMS(Cart)= 0.06042021 RMS(Int)= 0.04595310 Iteration 3 RMS(Cart)= 0.00878529 RMS(Int)= 0.04514803 Iteration 4 RMS(Cart)= 0.00014843 RMS(Int)= 0.04514781 Iteration 5 RMS(Cart)= 0.00000615 RMS(Int)= 0.04514781 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.04514781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82840 -0.01974 -0.03939 0.00000 -0.03939 2.78901 R2 2.06336 -0.00875 -0.09347 0.00000 -0.09347 1.96989 R3 2.06660 -0.00765 -0.08806 0.00000 -0.08806 1.97854 R4 2.07704 -0.00831 -0.08782 0.00000 -0.08782 1.98922 R5 2.82837 -0.01974 -0.03938 0.00000 -0.03938 2.78899 R6 2.06334 -0.00874 -0.09341 0.00000 -0.09341 1.96993 R7 2.06661 -0.00765 -0.08811 0.00000 -0.08811 1.97850 A1 2.03307 0.00190 0.21131 0.00000 0.13122 2.16428 A2 2.02548 0.00911 0.18921 0.00000 0.10899 2.13447 A3 1.93851 0.00363 0.09251 0.00000 0.00909 1.94760 A4 1.96937 0.00548 0.11758 0.00000 0.06386 2.03323 A5 2.03221 0.00044 0.16180 0.00000 0.11077 2.14299 A6 1.96945 0.00547 0.11746 0.00000 0.06373 2.03317 A7 2.03311 0.00190 0.21123 0.00000 0.13115 2.16425 A8 2.02547 0.00911 0.18926 0.00000 0.10904 2.13451 A9 1.93854 0.00363 0.09247 0.00000 0.00906 1.94760 D1 -0.98710 0.00377 0.06824 0.00000 0.06334 -0.92376 D2 2.97784 -0.01087 -0.32761 0.00000 -0.34205 2.63579 D3 1.34607 0.02232 0.54457 0.00000 0.55902 1.90509 D4 -0.97217 0.00768 0.14872 0.00000 0.15362 -0.81855 D5 -2.97783 0.01087 0.32763 0.00000 0.34205 -2.63578 D6 0.97210 -0.00768 -0.14868 0.00000 -0.15359 0.81851 D7 0.98714 -0.00377 -0.06831 0.00000 -0.06339 0.92375 D8 -1.34610 -0.02232 -0.54461 0.00000 -0.55903 -1.90514 Item Value Threshold Converged? Maximum Force 0.022318 0.000450 NO RMS Force 0.010718 0.000300 NO Maximum Displacement 0.360485 0.001800 NO RMS Displacement 0.166182 0.001200 NO Predicted change in Energy=-1.976008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966824 1.283678 -0.213615 2 6 0 0.499917 1.138941 -0.290741 3 1 0 1.023104 1.911672 -0.777812 4 1 0 -1.450452 2.127865 0.160680 5 1 0 -1.618397 0.680867 -0.768845 6 6 0 1.179012 -0.169143 -0.213721 7 1 0 2.142476 -0.304664 0.160522 8 1 0 0.861272 -0.997976 -0.768911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475881 0.000000 3 H 2.161599 1.052652 0.000000 4 H 1.042423 2.232866 2.654428 0.000000 5 H 1.047000 2.219384 2.914188 1.728012 0.000000 6 C 2.591389 1.475868 2.161549 3.511482 2.975932 7 H 3.511489 2.232854 2.654356 4.338932 3.997394 8 H 2.975942 2.219378 2.914158 3.997385 2.994540 6 7 8 6 C 0.000000 7 H 1.042443 0.000000 8 H 1.046976 1.728008 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295700 -0.212162 -0.073893 2 6 0 -0.000005 0.484031 0.047311 3 1 0 -0.000041 1.384658 0.592239 4 1 0 2.169468 0.238486 -0.420436 5 1 0 1.497270 -1.109902 0.425748 6 6 0 -1.295689 -0.212173 -0.073886 7 1 0 -2.169464 0.238496 -0.420443 8 1 0 -1.497270 -1.109914 0.425699 --------------------------------------------------------------------- Rotational constants (GHZ): 52.4089176 9.1048311 8.0562906 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.8630633070 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.88D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012610 0.000003 -0.000002 Ang= 1.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.5633 S= 0.8466 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 canonical form, NReq=1328969. 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) = -115.757761471 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.5000 = 1.4080 S= 0.7876 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.4080, after 0.8188 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041455358 -0.011441833 -0.011036069 2 6 -0.027284733 -0.040297368 -0.003727043 3 1 0.018487411 0.027310988 0.017318113 4 1 -0.000368621 0.030070228 0.007446531 5 1 -0.011032045 -0.029503381 -0.003208611 6 6 -0.025994764 0.034250200 -0.011013027 7 1 0.028041489 0.010826413 0.007437428 8 1 -0.023304095 -0.021215247 -0.003217322 ------------------------------------------------------------------- Cartesian Forces: Max 0.041455358 RMS 0.022018734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031290295 RMS 0.017355448 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00517 0.00672 0.00956 0.01011 0.01978 Eigenvalues --- 0.15284 0.16000 0.16000 0.16005 0.16253 Eigenvalues --- 0.21848 0.29405 0.31439 0.31640 0.31880 Eigenvalues --- 0.31896 0.31911 0.41086 RFO step: Lambda=-4.23265957D-02 EMin= 5.17393333D-03 Quartic linear search produced a step of 0.27465. Iteration 1 RMS(Cart)= 0.09840547 RMS(Int)= 0.07789588 Iteration 2 RMS(Cart)= 0.04633478 RMS(Int)= 0.01479919 Iteration 3 RMS(Cart)= 0.00524975 RMS(Int)= 0.01311190 Iteration 4 RMS(Cart)= 0.00006354 RMS(Int)= 0.01311166 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.01311166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78901 -0.03129 -0.01082 -0.07650 -0.08732 2.70169 R2 1.96989 0.02720 -0.02567 0.07291 0.04724 2.01713 R3 1.97854 0.02555 -0.02419 0.06901 0.04482 2.02337 R4 1.98922 0.02122 -0.02412 0.05947 0.03535 2.02458 R5 2.78899 -0.03128 -0.01082 -0.07648 -0.08730 2.70169 R6 1.96993 0.02718 -0.02566 0.07286 0.04720 2.01713 R7 1.97850 0.02557 -0.02420 0.06906 0.04486 2.02336 A1 2.16428 -0.01358 0.03604 -0.05680 -0.04343 2.12085 A2 2.13447 0.00033 0.02993 0.01184 0.01910 2.15357 A3 1.94760 0.01433 0.00250 0.08129 0.06111 2.00871 A4 2.03323 0.00812 0.01754 0.05031 0.04921 2.08244 A5 2.14299 -0.01430 0.03042 -0.04527 -0.03340 2.10959 A6 2.03317 0.00812 0.01750 0.05036 0.04922 2.08239 A7 2.16425 -0.01357 0.03602 -0.05678 -0.04343 2.12082 A8 2.13451 0.00032 0.02995 0.01181 0.01909 2.15360 A9 1.94760 0.01433 0.00249 0.08129 0.06111 2.00871 D1 -0.92376 0.00969 0.01740 0.17914 0.19700 -0.72676 D2 2.63579 0.00220 -0.09394 0.01649 -0.07813 2.55766 D3 1.90509 0.01665 0.15353 0.34363 0.49785 2.40293 D4 -0.81855 0.00915 0.04219 0.18099 0.22271 -0.59584 D5 -2.63578 -0.00220 0.09394 -0.01652 0.07810 -2.55768 D6 0.81851 -0.00915 -0.04218 -0.18098 -0.22270 0.59581 D7 0.92375 -0.00969 -0.01741 -0.17915 -0.19702 0.72673 D8 -1.90514 -0.01665 -0.15354 -0.34361 -0.49783 -2.40297 Item Value Threshold Converged? Maximum Force 0.031290 0.000450 NO RMS Force 0.017355 0.000300 NO Maximum Displacement 0.286090 0.001800 NO RMS Displacement 0.139764 0.001200 NO Predicted change in Energy=-3.089754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.915777 1.266024 -0.303994 2 6 0 0.507123 1.149595 -0.379901 3 1 0 1.091663 2.012934 -0.626420 4 1 0 -1.382969 2.109770 0.153398 5 1 0 -1.588921 0.534815 -0.702306 6 6 0 1.143658 -0.128306 -0.304084 7 1 0 2.100604 -0.248725 0.153235 8 1 0 0.714727 -1.024868 -0.702371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429672 0.000000 3 H 2.166021 1.071360 0.000000 4 H 1.067419 2.186044 2.596400 0.000000 5 H 1.070720 2.208008 3.062046 1.804198 0.000000 6 C 2.487052 1.429670 2.165991 3.406188 2.839947 7 H 3.406182 2.186027 2.596329 4.206872 3.867619 8 H 2.839971 2.208025 3.062040 3.867638 2.781979 6 7 8 6 C 0.000000 7 H 1.067421 0.000000 8 H 1.070717 1.804193 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243529 -0.208842 -0.042988 2 6 0 0.000000 0.485681 0.080439 3 1 0 -0.000029 1.509094 0.397362 4 1 0 2.103442 0.258032 -0.469556 5 1 0 1.390981 -1.216552 0.287497 6 6 0 -1.243523 -0.208849 -0.042988 7 1 0 -2.103430 0.258053 -0.469544 8 1 0 -1.390998 -1.216565 0.287460 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6534723 9.9466339 8.5324178 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.8955073555 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.51D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004311 0.000000 0.000001 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.3568 S= 0.7676 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 canonical form, NReq=1328941. 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) = -115.790190580 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.5000 = 1.1661 S= 0.6900 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1661, after 0.7788 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013801820 0.002535890 -0.008963115 2 6 -0.018106536 -0.026747361 -0.008787333 3 1 0.005086289 0.007515748 0.024557921 4 1 0.001071947 0.011272572 -0.006844691 5 1 0.002179892 -0.011331308 0.007921567 6 6 -0.002768131 0.013758266 -0.008959086 7 1 0.010066895 0.005180817 -0.006846280 8 1 -0.011332178 -0.002184624 0.007921017 ------------------------------------------------------------------- Cartesian Forces: Max 0.026747361 RMS 0.011369493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017189858 RMS 0.008375848 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.24D-02 DEPred=-3.09D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-01 DXNew= 8.4853D-01 2.5590D+00 Trust test= 1.05D+00 RLast= 8.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00422 0.00672 0.00672 0.00694 0.02544 Eigenvalues --- 0.15388 0.15901 0.16000 0.16000 0.16704 Eigenvalues --- 0.23479 0.24901 0.31379 0.31640 0.31880 Eigenvalues --- 0.31908 0.31911 0.39010 RFO step: Lambda=-2.19594949D-02 EMin= 4.21872885D-03 Quartic linear search produced a step of 0.79049. Iteration 1 RMS(Cart)= 0.12161719 RMS(Int)= 0.13919010 Iteration 2 RMS(Cart)= 0.07512332 RMS(Int)= 0.04840641 Iteration 3 RMS(Cart)= 0.02981215 RMS(Int)= 0.00751940 Iteration 4 RMS(Cart)= 0.00153966 RMS(Int)= 0.00737071 Iteration 5 RMS(Cart)= 0.00000159 RMS(Int)= 0.00737071 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00737071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70169 -0.01719 -0.06903 -0.03979 -0.10882 2.59287 R2 2.01713 0.00551 0.03734 -0.02466 0.01268 2.02981 R3 2.02337 0.00342 0.03543 -0.02997 0.00546 2.02883 R4 2.02458 0.00318 0.02795 -0.02621 0.00174 2.02631 R5 2.70169 -0.01719 -0.06901 -0.03979 -0.10880 2.59288 R6 2.01713 0.00551 0.03731 -0.02464 0.01268 2.02981 R7 2.02336 0.00342 0.03546 -0.03000 0.00546 2.02883 A1 2.12085 -0.00167 -0.03433 0.02680 -0.01869 2.10216 A2 2.15357 -0.00468 0.01510 -0.02926 -0.02532 2.12825 A3 2.00871 0.00636 0.04831 0.00144 0.03852 2.04723 A4 2.08244 -0.00212 0.03890 -0.03125 -0.00591 2.07653 A5 2.10959 0.00460 -0.02640 0.05955 0.01960 2.12919 A6 2.08239 -0.00211 0.03891 -0.03124 -0.00590 2.07650 A7 2.12082 -0.00167 -0.03433 0.02681 -0.01868 2.10215 A8 2.15360 -0.00469 0.01509 -0.02927 -0.02533 2.12827 A9 2.00871 0.00636 0.04830 0.00144 0.03852 2.04723 D1 -0.72676 0.01122 0.15573 0.28343 0.43956 -0.28720 D2 2.55766 0.00836 -0.06176 0.30995 0.24886 2.80652 D3 2.40293 0.01190 0.39354 0.17464 0.56751 2.97044 D4 -0.59584 0.00903 0.17605 0.20116 0.37681 -0.21902 D5 -2.55768 -0.00836 0.06174 -0.30991 -0.24885 -2.80652 D6 0.59581 -0.00903 -0.17604 -0.20113 -0.37678 0.21903 D7 0.72673 -0.01122 -0.15574 -0.28339 -0.43954 0.28719 D8 -2.40297 -0.01190 -0.39353 -0.17461 -0.56747 -2.97044 Item Value Threshold Converged? Maximum Force 0.017190 0.000450 NO RMS Force 0.008376 0.000300 NO Maximum Displacement 0.592112 0.001800 NO RMS Displacement 0.206116 0.001200 NO Predicted change in Energy=-3.412294D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.875702 1.247612 -0.372636 2 6 0 0.490948 1.125708 -0.367046 3 1 0 1.091360 2.012487 -0.313088 4 1 0 -1.341583 2.164870 -0.063862 5 1 0 -1.519467 0.413699 -0.579496 6 6 0 1.111680 -0.097935 -0.372719 7 1 0 2.136377 -0.189842 -0.064010 8 1 0 0.576495 -1.005359 -0.579587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372087 0.000000 3 H 2.111377 1.072280 0.000000 4 H 1.074127 2.128368 2.450418 0.000000 5 H 1.073609 2.143329 3.073030 1.834155 0.000000 6 C 2.400038 1.372094 2.111362 3.351743 2.688393 7 H 3.351738 2.128366 2.450379 4.200105 3.741014 8 H 2.688417 2.143347 3.073029 3.741036 2.531162 6 7 8 6 C 0.000000 7 H 1.074129 0.000000 8 H 1.073609 1.834154 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200020 -0.201129 -0.009404 2 6 0 0.000004 0.460653 0.058643 3 1 0 -0.000014 1.530965 0.123569 4 1 0 2.100057 0.328344 -0.261079 5 1 0 1.265569 -1.269017 0.079790 6 6 0 -1.200018 -0.201130 -0.009405 7 1 0 -2.100048 0.328360 -0.261077 8 1 0 -1.265593 -1.269016 0.079792 --------------------------------------------------------------------- Rotational constants (GHZ): 52.9331369 10.7795683 9.0210040 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.6754102142 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.08D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009990 0.000000 0.000001 Ang= -1.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 1.1107 S= 0.6665 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 canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.816703996 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.9733 S= 0.6060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9733, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018583365 0.010138234 0.000144864 2 6 0.002186938 0.003221079 -0.000509560 3 1 0.000925353 0.001369803 0.008770341 4 1 -0.001636359 0.001185215 -0.007542725 5 1 0.000614627 -0.001400169 0.003268282 6 6 0.016315480 -0.013486226 0.000143326 7 1 0.001706803 -0.001079507 -0.007542847 8 1 -0.001529476 0.000051571 0.003268319 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583365 RMS 0.006889911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020425873 RMS 0.007315793 Search for a local minimum. Step number 5 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 4 5 DE= -2.65D-02 DEPred=-3.41D-02 R= 7.77D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 1.4270D+00 3.6345D+00 Trust test= 7.77D-01 RLast= 1.21D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00684 0.00718 0.01258 0.02249 Eigenvalues --- 0.14750 0.15989 0.16000 0.16000 0.16774 Eigenvalues --- 0.22332 0.30509 0.31380 0.31640 0.31880 Eigenvalues --- 0.31901 0.31911 0.39043 RFO step: Lambda=-9.65737339D-03 EMin= 6.71510462D-03 Quartic linear search produced a step of 0.20769. Iteration 1 RMS(Cart)= 0.11673798 RMS(Int)= 0.01321034 Iteration 2 RMS(Cart)= 0.01485990 RMS(Int)= 0.00057226 Iteration 3 RMS(Cart)= 0.00019855 RMS(Int)= 0.00053864 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00053864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59287 0.02043 -0.02260 0.08961 0.06701 2.65988 R2 2.02981 -0.00045 0.00263 -0.00316 -0.00052 2.02928 R3 2.02883 0.00009 0.00113 0.00194 0.00307 2.03190 R4 2.02631 0.00209 0.00036 0.00812 0.00848 2.03480 R5 2.59288 0.02042 -0.02260 0.08959 0.06699 2.65988 R6 2.02981 -0.00045 0.00263 -0.00316 -0.00053 2.02928 R7 2.02883 0.00009 0.00113 0.00194 0.00308 2.03190 A1 2.10216 0.00388 -0.00388 0.02093 0.01630 2.11846 A2 2.12825 -0.00272 -0.00526 0.00047 -0.00554 2.12271 A3 2.04723 -0.00082 0.00800 -0.01460 -0.00736 2.03987 A4 2.07653 -0.00553 -0.00123 -0.01633 -0.01864 2.05789 A5 2.12919 0.01113 0.00407 0.03461 0.03759 2.16678 A6 2.07650 -0.00552 -0.00122 -0.01631 -0.01862 2.05787 A7 2.10215 0.00388 -0.00388 0.02094 0.01630 2.11845 A8 2.12827 -0.00272 -0.00526 0.00046 -0.00555 2.12272 A9 2.04723 -0.00081 0.00800 -0.01460 -0.00735 2.03987 D1 -0.28720 0.00559 0.09129 0.13391 0.22522 -0.06199 D2 2.80652 0.00752 0.05169 0.18174 0.23345 3.03997 D3 2.97044 0.00199 0.11787 0.06392 0.18175 -3.13099 D4 -0.21902 0.00393 0.07826 0.11175 0.18999 -0.02903 D5 -2.80652 -0.00752 -0.05168 -0.18170 -0.23341 -3.03994 D6 0.21903 -0.00393 -0.07825 -0.11174 -0.18998 0.02905 D7 0.28719 -0.00559 -0.09129 -0.13388 -0.22518 0.06202 D8 -2.97044 -0.00199 -0.11786 -0.06391 -0.18174 3.13101 Item Value Threshold Converged? Maximum Force 0.020426 0.000450 NO RMS Force 0.007316 0.000300 NO Maximum Displacement 0.309167 0.001800 NO RMS Displacement 0.127194 0.001200 NO Predicted change in Energy=-7.760579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912947 1.270399 -0.378053 2 6 0 0.484328 1.115917 -0.307720 3 1 0 1.081936 1.998569 -0.155341 4 1 0 -1.378077 2.226501 -0.227466 5 1 0 -1.566831 0.428556 -0.518997 6 6 0 1.146676 -0.124051 -0.378147 7 1 0 2.207142 -0.200838 -0.227600 8 1 0 0.607881 -1.043813 -0.519118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407546 0.000000 3 H 2.135273 1.076769 0.000000 4 H 1.073850 2.169882 2.471603 0.000000 5 H 1.075235 2.173558 3.100509 1.831181 0.000000 6 C 2.487274 1.407545 2.135263 3.452850 2.772784 7 H 3.452844 2.169874 2.471580 4.329639 3.837177 8 H 2.772795 2.173565 3.100508 3.837192 2.626260 6 7 8 6 C 0.000000 7 H 1.073849 0.000000 8 H 1.075237 1.831181 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243638 -0.201566 0.002372 2 6 0 0.000000 0.457433 0.018867 3 1 0 -0.000008 1.534148 0.008097 4 1 0 2.164824 0.344576 -0.076994 5 1 0 1.313126 -1.274553 0.002104 6 6 0 -1.243636 -0.201567 0.002375 7 1 0 -2.164815 0.344580 -0.077019 8 1 0 -1.313135 -1.274555 0.002127 --------------------------------------------------------------------- Rotational constants (GHZ): 53.8485350 10.0961164 8.5065623 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.3942406361 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.22D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000849 0.000000 -0.000001 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9786 S= 0.6084 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 canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.822009372 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0029 = 0.0000 = 0.0000 = 0.5000 = 0.9965 S= 0.6164 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9965, after 0.7607 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013212189 -0.001707097 0.002241554 2 6 -0.008127942 -0.012004738 0.000441141 3 1 -0.000824889 -0.001216664 0.000016733 4 1 0.001677293 -0.000054108 -0.002182675 5 1 0.002102241 -0.000101209 -0.000288631 6 6 -0.006492363 0.011631352 0.002242941 7 1 -0.000671869 0.001536732 -0.002183175 8 1 -0.000874660 0.001915731 -0.000287888 ------------------------------------------------------------------- Cartesian Forces: Max 0.013212189 RMS 0.005007053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017060644 RMS 0.005088523 Search for a local minimum. Step number 6 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 5 6 DE= -5.31D-03 DEPred=-7.76D-03 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-01 DXNew= 2.4000D+00 1.8013D+00 Trust test= 6.84D-01 RLast= 6.00D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00678 0.00689 0.01510 0.02118 Eigenvalues --- 0.14855 0.15993 0.16000 0.16000 0.16699 Eigenvalues --- 0.22171 0.31371 0.31640 0.31879 0.31881 Eigenvalues --- 0.31911 0.38784 0.42887 RFO step: Lambda=-2.82493179D-03 EMin= 6.71510472D-03 Quartic linear search produced a step of -0.07156. Iteration 1 RMS(Cart)= 0.06439941 RMS(Int)= 0.00373582 Iteration 2 RMS(Cart)= 0.00384052 RMS(Int)= 0.00086535 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00086534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 -0.01706 -0.00480 -0.04598 -0.05077 2.60911 R2 2.02928 -0.00108 0.00004 0.00063 0.00066 2.02995 R3 2.03190 -0.00116 -0.00022 0.00094 0.00072 2.03262 R4 2.03480 -0.00145 -0.00061 0.00086 0.00026 2.03505 R5 2.65988 -0.01706 -0.00479 -0.04597 -0.05076 2.60911 R6 2.02928 -0.00108 0.00004 0.00063 0.00067 2.02994 R7 2.03190 -0.00116 -0.00022 0.00094 0.00072 2.03262 A1 2.11846 -0.00037 -0.00117 -0.00139 -0.00419 2.11427 A2 2.12271 -0.00151 0.00040 -0.00938 -0.01062 2.11209 A3 2.03987 0.00201 0.00053 0.01747 0.01636 2.05623 A4 2.05789 0.00039 0.00133 -0.00352 -0.00299 2.05490 A5 2.16678 -0.00074 -0.00269 0.00955 0.00606 2.17283 A6 2.05787 0.00039 0.00133 -0.00350 -0.00297 2.05490 A7 2.11845 -0.00037 -0.00117 -0.00138 -0.00418 2.11427 A8 2.12272 -0.00152 0.00040 -0.00939 -0.01063 2.11209 A9 2.03987 0.00201 0.00053 0.01747 0.01636 2.05623 D1 -0.06199 0.00119 -0.01612 0.09960 0.08346 0.02147 D2 3.03997 0.00258 -0.01671 0.17643 0.15969 -3.08352 D3 -3.13099 -0.00099 -0.01301 -0.01416 -0.02713 3.12506 D4 -0.02903 0.00040 -0.01360 0.06268 0.04910 0.02007 D5 -3.03994 -0.00258 0.01670 -0.17648 -0.15975 3.08350 D6 0.02905 -0.00040 0.01359 -0.06276 -0.04918 -0.02013 D7 0.06202 -0.00119 0.01611 -0.09965 -0.08351 -0.02150 D8 3.13101 0.00098 0.01301 0.01408 0.02705 -3.12512 Item Value Threshold Converged? Maximum Force 0.017061 0.000450 NO RMS Force 0.005089 0.000300 NO Maximum Displacement 0.167236 0.001800 NO RMS Displacement 0.065229 0.001200 NO Predicted change in Energy=-1.596526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895621 1.257127 -0.352840 2 6 0 0.471854 1.097489 -0.248893 3 1 0 1.070503 1.981700 -0.109212 4 1 0 -1.345476 2.231897 -0.315918 5 1 0 -1.542070 0.411610 -0.508255 6 6 0 1.127925 -0.112895 -0.352932 7 1 0 2.200049 -0.168566 -0.316097 8 1 0 0.582943 -1.027121 -0.508296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380679 0.000000 3 H 2.109503 1.076904 0.000000 4 H 1.074202 2.143376 2.437679 0.000000 5 H 1.075615 2.143265 3.074078 1.840947 0.000000 6 C 2.443705 1.380682 2.109509 3.408391 2.725454 7 H 3.408390 2.143378 2.437688 4.281702 3.791699 8 H 2.725455 2.143268 3.074083 3.791702 2.566248 6 7 8 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.075617 1.840948 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.221852 -0.197297 -0.000891 2 6 0 0.000001 0.445520 -0.012807 3 1 0 0.000005 1.522321 0.002112 4 1 0 2.140851 0.357223 0.042201 5 1 0 1.283122 -1.271165 0.000517 6 6 0 -1.221853 -0.197295 -0.000888 7 1 0 -2.140851 0.357224 0.042224 8 1 0 -1.283126 -1.271165 0.000463 --------------------------------------------------------------------- Rotational constants (GHZ): 55.1178791 10.4433856 8.7814529 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2458819899 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.09D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000000 0.000000 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 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 canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.822778482 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9670 S= 0.6032 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9670, after 0.7585 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007426221 0.001450243 -0.001085286 2 6 0.004378876 0.006465884 -0.001188893 3 1 -0.000425020 -0.000628599 0.000462048 4 1 -0.000424467 -0.001836437 0.000980116 5 1 0.000073592 0.001393833 0.000468786 6 6 0.004102210 -0.006356070 -0.001084370 7 1 -0.001546516 -0.001076086 0.000980435 8 1 0.001267546 0.000587231 0.000467165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426221 RMS 0.002838576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007791846 RMS 0.002427507 Search for a local minimum. Step number 7 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 6 7 DE= -7.69D-04 DEPred=-1.60D-03 R= 4.82D-01 Trust test= 4.82D-01 RLast= 2.78D-01 DXMaxT set to 1.80D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00677 0.00678 0.01731 0.02670 Eigenvalues --- 0.15066 0.15994 0.16000 0.16000 0.16681 Eigenvalues --- 0.22527 0.31372 0.31640 0.31879 0.31883 Eigenvalues --- 0.31911 0.38281 0.48929 RFO step: Lambda=-4.82397586D-05 EMin= 6.71510461D-03 Quartic linear search produced a step of -0.32325. Iteration 1 RMS(Cart)= 0.02129534 RMS(Int)= 0.00045376 Iteration 2 RMS(Cart)= 0.00049407 RMS(Int)= 0.00023323 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60911 0.00779 0.01641 -0.00135 0.01507 2.62417 R2 2.02995 -0.00146 -0.00021 -0.00390 -0.00412 2.02583 R3 2.03262 -0.00121 -0.00023 -0.00337 -0.00360 2.02902 R4 2.03505 -0.00069 -0.00008 -0.00278 -0.00286 2.03220 R5 2.60911 0.00779 0.01641 -0.00135 0.01506 2.62417 R6 2.02994 -0.00145 -0.00021 -0.00390 -0.00411 2.02583 R7 2.03262 -0.00121 -0.00023 -0.00337 -0.00361 2.02902 A1 2.11427 0.00088 0.00136 0.00262 0.00442 2.11869 A2 2.11209 0.00038 0.00343 -0.00146 0.00242 2.11451 A3 2.05623 -0.00122 -0.00529 -0.00145 -0.00629 2.04994 A4 2.05490 -0.00005 0.00097 0.00074 0.00151 2.05641 A5 2.17283 0.00013 -0.00196 -0.00049 -0.00264 2.17019 A6 2.05490 -0.00005 0.00096 0.00074 0.00150 2.05641 A7 2.11427 0.00088 0.00135 0.00262 0.00442 2.11869 A8 2.11209 0.00038 0.00344 -0.00147 0.00242 2.11451 A9 2.05623 -0.00122 -0.00529 -0.00145 -0.00630 2.04994 D1 0.02147 -0.00040 -0.02698 0.02616 -0.00081 0.02066 D2 -3.08352 -0.00164 -0.05162 -0.00655 -0.05817 3.14150 D3 3.12506 0.00090 0.00877 0.01687 0.02564 -3.13249 D4 0.02007 -0.00034 -0.01587 -0.01584 -0.03171 -0.01165 D5 3.08350 0.00164 0.05164 0.00653 0.05816 -3.14152 D6 -0.02013 0.00034 0.01590 0.01596 0.03185 0.01173 D7 -0.02150 0.00040 0.02700 -0.02618 0.00081 -0.02068 D8 -3.12512 -0.00090 -0.00874 -0.01676 -0.02550 3.13256 Item Value Threshold Converged? Maximum Force 0.007792 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.051979 0.001800 NO RMS Displacement 0.021189 0.001200 NO Predicted change in Energy=-2.835184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900246 1.261355 -0.360265 2 6 0 0.477041 1.105152 -0.276399 3 1 0 1.073344 1.985888 -0.117674 4 1 0 -1.357942 2.228150 -0.289156 5 1 0 -1.546905 0.417326 -0.509594 6 6 0 1.133564 -0.115622 -0.360330 7 1 0 2.201199 -0.181535 -0.289292 8 1 0 0.590053 -1.029474 -0.509734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388652 0.000000 3 H 2.116331 1.075392 0.000000 4 H 1.072024 2.151383 2.449336 0.000000 5 H 1.073709 2.150312 3.078911 1.833953 0.000000 6 C 2.456104 1.388652 2.116330 3.421393 2.737011 7 H 3.421393 2.151383 2.449334 4.298146 3.802033 8 H 2.737011 2.150312 3.078910 3.802033 2.580663 6 7 8 6 C 0.000000 7 H 1.072024 0.000000 8 H 1.073709 1.833953 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228052 -0.198538 -0.001587 2 6 0 0.000000 0.449703 0.003382 3 1 0 -0.000001 1.525034 -0.008104 4 1 0 2.149073 0.350040 0.002541 5 1 0 1.290332 -1.270437 0.000891 6 6 0 -1.228052 -0.198538 -0.001598 7 1 0 -2.149073 0.350040 0.002544 8 1 0 -1.290332 -1.270437 0.000951 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8438032 10.3433640 8.7022422 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0246112081 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000000 -0.000001 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9691 S= 0.6041 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 canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823023342 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9748 S= 0.6067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9748, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345114 0.000022963 -0.000819888 2 6 -0.000237189 -0.000350703 0.001899625 3 1 0.000151226 0.000223658 -0.000802546 4 1 -0.000109071 0.000135702 0.000255583 5 1 -0.000082674 -0.000169901 0.000016256 6 6 -0.000106375 0.000329654 -0.000824397 7 1 0.000166289 -0.000051045 0.000256692 8 1 -0.000127320 -0.000140328 0.000018674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899625 RMS 0.000514792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500458 RMS 0.000212764 Search for a local minimum. Step number 8 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 6 7 8 DE= -2.45D-04 DEPred=-2.84D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 3.0295D+00 3.1117D-01 Trust test= 8.64D-01 RLast= 1.04D-01 DXMaxT set to 1.80D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00672 0.00818 0.01728 0.02925 Eigenvalues --- 0.15076 0.15998 0.16000 0.16000 0.16605 Eigenvalues --- 0.22348 0.31373 0.31640 0.31879 0.31883 Eigenvalues --- 0.31911 0.38608 0.47731 RFO step: Lambda=-8.15482795D-05 EMin= 6.71510452D-03 Quartic linear search produced a step of -0.08178. Iteration 1 RMS(Cart)= 0.00834472 RMS(Int)= 0.00021893 Iteration 2 RMS(Cart)= 0.00019523 RMS(Int)= 0.00017603 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62417 -0.00012 -0.00123 0.00335 0.00212 2.62629 R2 2.02583 0.00019 0.00034 -0.00064 -0.00030 2.02553 R3 2.02902 0.00018 0.00029 -0.00053 -0.00024 2.02878 R4 2.03220 0.00015 0.00023 -0.00039 -0.00015 2.03204 R5 2.62417 -0.00012 -0.00123 0.00335 0.00212 2.62629 R6 2.02583 0.00019 0.00034 -0.00064 -0.00030 2.02553 R7 2.02902 0.00018 0.00029 -0.00053 -0.00024 2.02878 A1 2.11869 0.00004 -0.00036 0.00141 0.00079 2.11948 A2 2.11451 -0.00006 -0.00020 0.00028 -0.00018 2.11433 A3 2.04994 0.00002 0.00051 -0.00125 -0.00099 2.04895 A4 2.05641 0.00009 -0.00012 0.00123 0.00077 2.05718 A5 2.17019 -0.00017 0.00022 -0.00164 -0.00176 2.16843 A6 2.05641 0.00009 -0.00012 0.00123 0.00077 2.05717 A7 2.11869 0.00004 -0.00036 0.00141 0.00079 2.11947 A8 2.11451 -0.00006 -0.00020 0.00028 -0.00018 2.11433 A9 2.04994 0.00002 0.00051 -0.00124 -0.00099 2.04895 D1 0.02066 -0.00050 0.00007 -0.05314 -0.05307 -0.03241 D2 3.14150 0.00007 0.00476 -0.00563 -0.00087 3.14063 D3 -3.13249 -0.00025 -0.00210 -0.00708 -0.00917 3.14152 D4 -0.01165 0.00032 0.00259 0.04043 0.04302 0.03137 D5 -3.14152 -0.00007 -0.00476 0.00575 0.00099 -3.14054 D6 0.01173 -0.00033 -0.00261 -0.04065 -0.04325 -0.03152 D7 -0.02068 0.00050 -0.00007 0.05326 0.05318 0.03250 D8 3.13256 0.00025 0.00209 0.00686 0.00895 3.14151 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.019125 0.001800 NO RMS Displacement 0.008325 0.001200 NO Predicted change in Energy=-4.290749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899900 1.262611 -0.368823 2 6 0 0.477124 1.105273 -0.266279 3 1 0 1.074836 1.988093 -0.126060 4 1 0 -1.360483 2.226528 -0.281528 5 1 0 -1.546384 0.417129 -0.509540 6 6 0 1.134608 -0.114824 -0.368965 7 1 0 2.200639 -0.184494 -0.281696 8 1 0 0.589668 -1.029076 -0.509553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389772 0.000000 3 H 2.117744 1.075310 0.000000 4 H 1.071864 2.152729 2.451897 0.000000 5 H 1.073584 2.151116 3.079899 1.833159 0.000000 6 C 2.456939 1.389772 2.117743 3.422726 2.736869 7 H 3.422725 2.152728 2.451894 4.300536 3.801847 8 H 2.736869 2.151115 3.079897 3.801847 2.579579 6 7 8 6 C 0.000000 7 H 1.071864 0.000000 8 H 1.073584 1.833158 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228470 -0.198869 0.004421 2 6 0 0.000000 0.450918 -0.005830 3 1 0 -0.000001 1.526150 0.007072 4 1 0 2.150268 0.348021 -0.005114 5 1 0 1.289790 -1.270634 -0.007476 6 6 0 -1.228469 -0.198869 0.004450 7 1 0 -2.150268 0.348020 -0.005146 8 1 0 -1.289789 -1.270633 -0.007584 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7330731 10.3364012 8.6947492 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9958236624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.13D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9751 S= 0.6069 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.822984818 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9760 S= 0.6073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9760, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001032241 -0.000383412 0.002115015 2 6 -0.000446928 -0.000658887 -0.003269278 3 1 0.000017597 0.000026158 0.000917851 4 1 0.000019332 0.000399776 -0.000444452 5 1 -0.000030619 -0.000245381 -0.000496217 6 6 -0.000739434 0.000814378 0.002125999 7 1 0.000364133 0.000166770 -0.000447750 8 1 -0.000216323 -0.000119401 -0.000501169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003269278 RMS 0.001018974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001124166 RMS 0.000483806 Search for a local minimum. Step number 9 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 6 7 8 9 DE= 3.85D-05 DEPred=-4.29D-05 R=-8.98D-01 Trust test=-8.98D-01 RLast= 9.77D-02 DXMaxT set to 9.01D-01 ITU= -1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00672 0.00675 0.01550 0.02485 0.02741 Eigenvalues --- 0.14988 0.15996 0.16000 0.16000 0.16422 Eigenvalues --- 0.22178 0.31372 0.31640 0.31879 0.31882 Eigenvalues --- 0.31911 0.39127 0.44465 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.10739244D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34503 0.65497 Iteration 1 RMS(Cart)= 0.00546817 RMS(Int)= 0.00007104 Iteration 2 RMS(Cart)= 0.00007864 RMS(Int)= 0.00004240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62629 -0.00112 -0.00139 -0.00081 -0.00220 2.62409 R2 2.02553 0.00032 0.00020 0.00064 0.00084 2.02637 R3 2.02878 0.00028 0.00015 0.00059 0.00074 2.02952 R4 2.03204 0.00015 0.00010 0.00047 0.00057 2.03261 R5 2.62629 -0.00112 -0.00139 -0.00081 -0.00220 2.62409 R6 2.02553 0.00031 0.00020 0.00064 0.00084 2.02637 R7 2.02878 0.00028 0.00016 0.00059 0.00074 2.02952 A1 2.11948 -0.00008 -0.00052 0.00004 -0.00045 2.11902 A2 2.11433 -0.00007 0.00012 -0.00037 -0.00023 2.11409 A3 2.04895 0.00017 0.00065 0.00045 0.00112 2.05007 A4 2.05718 -0.00002 -0.00050 0.00011 -0.00028 2.05689 A5 2.16843 0.00007 0.00116 -0.00030 0.00097 2.16940 A6 2.05717 -0.00002 -0.00050 0.00011 -0.00028 2.05689 A7 2.11947 -0.00008 -0.00052 0.00004 -0.00045 2.11902 A8 2.11433 -0.00007 0.00012 -0.00037 -0.00023 2.11409 A9 2.04895 0.00017 0.00065 0.00045 0.00112 2.05007 D1 -0.03241 0.00082 0.03476 -0.00237 0.03238 -0.00003 D2 3.14063 0.00003 0.00057 0.00114 0.00171 -3.14085 D3 3.14152 -0.00001 0.00601 -0.00694 -0.00093 3.14059 D4 0.03137 -0.00080 -0.02818 -0.00343 -0.03160 -0.00023 D5 -3.14054 -0.00003 -0.00065 -0.00118 -0.00183 3.14082 D6 -0.03152 0.00080 0.02833 0.00344 0.03177 0.00024 D7 0.03250 -0.00082 -0.03483 0.00233 -0.03250 0.00000 D8 3.14151 0.00001 -0.00586 0.00695 0.00109 -3.14058 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.013558 0.001800 NO RMS Displacement 0.005481 0.001200 NO Predicted change in Energy=-5.531001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899859 1.261398 -0.361715 2 6 0 0.476974 1.105052 -0.271598 3 1 0 1.074207 1.987165 -0.122842 4 1 0 -1.358725 2.227620 -0.286193 5 1 0 -1.545977 0.416596 -0.510931 6 6 0 1.133461 -0.115245 -0.361791 7 1 0 2.201000 -0.182457 -0.286352 8 1 0 0.589027 -1.028890 -0.511023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388609 0.000000 3 H 2.116775 1.075611 0.000000 4 H 1.072309 2.151781 2.450236 0.000000 5 H 1.073976 2.150252 3.079394 1.834497 0.000000 6 C 2.455512 1.388609 2.116775 3.421363 2.735780 7 H 3.421363 2.151782 2.450237 4.298850 3.801202 8 H 2.735780 2.150253 3.079394 3.801203 2.578308 6 7 8 6 C 0.000000 7 H 1.072309 0.000000 8 H 1.073976 1.834497 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227756 -0.198626 -0.000080 2 6 0 0.000000 0.450104 -0.000173 3 1 0 0.000000 1.525714 0.000407 4 1 0 2.149425 0.349436 0.000524 5 1 0 1.289154 -1.270846 0.000281 6 6 0 -1.227756 -0.198626 -0.000086 7 1 0 -2.149425 0.349436 0.000540 8 1 0 -1.289154 -1.270846 0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7950256 10.3477647 8.7040493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted basis functions of A symmetry. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0234829904 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 37 RedAO= T EigKep= 1.12D-02 NBF= 37 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\allyl_opt_321g1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9757 S= 0.6071 Keep R1 and R2 ints in memory in canonical form, NReq=1328997. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UHF) = -115.823040037 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 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=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054710 0.000021524 -0.000023811 2 6 -0.000019422 -0.000029035 -0.000055952 3 1 -0.000019714 -0.000029144 0.000032178 4 1 0.000005187 -0.000038326 0.000011574 5 1 0.000010733 0.000011183 0.000024429 6 6 -0.000000223 0.000059145 -0.000025810 7 1 -0.000037604 -0.000009473 0.000012387 8 1 0.000006333 0.000014126 0.000025003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059145 RMS 0.000028723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071706 RMS 0.000028132 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -5.52D-05 DEPred=-5.53D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 1.5147D+00 1.9298D-01 Trust test= 9.98D-01 RLast= 6.43D-02 DXMaxT set to 9.01D-01 ITU= 1 -1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00672 0.00672 0.01750 0.02535 0.03005 Eigenvalues --- 0.15091 0.16000 0.16000 0.16000 0.16167 Eigenvalues --- 0.22315 0.31373 0.31640 0.31879 0.31884 Eigenvalues --- 0.31911 0.39418 0.48517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.76881705D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88318 0.03890 0.07792 Iteration 1 RMS(Cart)= 0.00034680 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 -0.00007 0.00009 -0.00027 -0.00017 2.62392 R2 2.02637 -0.00004 -0.00007 -0.00001 -0.00009 2.02628 R3 2.02952 -0.00002 -0.00007 0.00003 -0.00004 2.02948 R4 2.03261 -0.00003 -0.00005 -0.00003 -0.00008 2.03253 R5 2.62409 -0.00007 0.00009 -0.00027 -0.00017 2.62392 R6 2.02637 -0.00004 -0.00007 -0.00001 -0.00009 2.02628 R7 2.02952 -0.00002 -0.00007 0.00003 -0.00004 2.02948 A1 2.11902 0.00001 -0.00001 0.00013 0.00013 2.11915 A2 2.11409 -0.00001 0.00004 -0.00012 -0.00007 2.11402 A3 2.05007 -0.00001 -0.00005 -0.00001 -0.00006 2.05001 A4 2.05689 0.00000 -0.00003 0.00001 0.00000 2.05689 A5 2.16940 -0.00001 0.00002 -0.00002 0.00001 2.16941 A6 2.05689 0.00000 -0.00003 0.00001 0.00000 2.05689 A7 2.11902 0.00001 -0.00001 0.00013 0.00013 2.11915 A8 2.11409 -0.00001 0.00004 -0.00012 -0.00007 2.11402 A9 2.05007 -0.00001 -0.00005 -0.00001 -0.00006 2.05001 D1 -0.00003 0.00000 0.00035 -0.00027 0.00008 0.00006 D2 -3.14085 -0.00003 -0.00013 -0.00066 -0.00079 3.14154 D3 3.14059 0.00003 0.00082 0.00031 0.00114 -3.14146 D4 -0.00023 0.00001 0.00034 -0.00008 0.00026 0.00003 D5 3.14082 0.00003 0.00014 0.00075 0.00088 -3.14148 D6 0.00024 -0.00001 -0.00034 0.00001 -0.00033 -0.00008 D7 0.00000 0.00000 -0.00035 0.00036 0.00001 0.00001 D8 -3.14058 -0.00003 -0.00082 -0.00038 -0.00120 3.14140 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-9.020296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,5) 1.074 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0756 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3886 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(6,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4112 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1287 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.4601 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.8514 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.2972 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.8514 -DE/DX = 0.0 ! ! A7 A(2,6,7) 121.4112 -DE/DX = 0.0 ! ! A8 A(2,6,8) 121.1287 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4601 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0015 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0425 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -180.0572 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0132 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -180.0441 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 0.014 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) -0.0001 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) 180.058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899859 1.261398 -0.361715 2 6 0 0.476974 1.105052 -0.271598 3 1 0 1.074207 1.987165 -0.122842 4 1 0 -1.358725 2.227620 -0.286193 5 1 0 -1.545977 0.416596 -0.510931 6 6 0 1.133461 -0.115245 -0.361791 7 1 0 2.201000 -0.182457 -0.286352 8 1 0 0.589027 -1.028890 -0.511023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388609 0.000000 3 H 2.116775 1.075611 0.000000 4 H 1.072309 2.151781 2.450236 0.000000 5 H 1.073976 2.150252 3.079394 1.834497 0.000000 6 C 2.455512 1.388609 2.116775 3.421363 2.735780 7 H 3.421363 2.151782 2.450237 4.298850 3.801202 8 H 2.735780 2.150253 3.079394 3.801203 2.578308 6 7 8 6 C 0.000000 7 H 1.072309 0.000000 8 H 1.073976 1.834497 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227756 -0.198626 -0.000080 2 6 0 0.000000 0.450104 -0.000173 3 1 0 0.000000 1.525714 0.000407 4 1 0 2.149425 0.349436 0.000524 5 1 0 1.289154 -1.270846 0.000281 6 6 0 -1.227756 -0.198626 -0.000086 7 1 0 -2.149425 0.349436 0.000540 8 1 0 -1.289154 -1.270846 0.000288 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7950256 10.3477647 8.7040493 ********************************************************************** 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 -- -11.17298 -11.17271 -11.16516 -1.07191 -0.94486 Alpha occ. eigenvalues -- -0.75873 -0.65679 -0.60320 -0.53998 -0.50762 Alpha occ. eigenvalues -- -0.46074 -0.33666 Alpha virt. eigenvalues -- 0.23151 0.28171 0.30866 0.32953 0.37779 Alpha virt. eigenvalues -- 0.39116 0.53005 0.58428 0.87936 0.90299 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02660 1.08342 1.12329 Alpha virt. eigenvalues -- 1.12844 1.30903 1.34488 1.38282 1.41024 Alpha virt. eigenvalues -- 1.56116 1.60754 1.73849 1.82608 2.07166 Beta occ. eigenvalues -- -11.18027 -11.15337 -11.15311 -1.05741 -0.86915 Beta occ. eigenvalues -- -0.74872 -0.64755 -0.59269 -0.52852 -0.50414 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27089 0.28820 0.31853 0.34895 Beta virt. eigenvalues -- 0.38796 0.39227 0.53161 0.59055 0.88562 Beta virt. eigenvalues -- 0.90778 1.00469 1.03555 1.09276 1.10780 Beta virt. eigenvalues -- 1.11226 1.13330 1.31472 1.35478 1.38388 Beta virt. eigenvalues -- 1.41721 1.56674 1.61110 1.74687 1.86431 Beta virt. eigenvalues -- 2.06950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343588 0.386964 -0.036109 0.389369 0.392791 -0.089387 2 C 0.386964 5.309705 0.398683 -0.045920 -0.051630 0.386964 3 H -0.036109 0.398683 0.444036 -0.001180 0.001808 -0.036109 4 H 0.389369 -0.045920 -0.001180 0.463701 -0.020250 0.002232 5 H 0.392791 -0.051630 0.001808 -0.020250 0.465823 0.001490 6 C -0.089387 0.386964 -0.036109 0.002232 0.001490 5.343588 7 H 0.002232 -0.045920 -0.001180 -0.000043 0.000019 0.389369 8 H 0.001490 -0.051630 0.001808 0.000019 0.001593 0.392791 7 8 1 C 0.002232 0.001490 2 C -0.045920 -0.051630 3 H -0.001180 0.001808 4 H -0.000043 0.000019 5 H 0.000019 0.001593 6 C 0.389369 0.392791 7 H 0.463701 -0.020250 8 H -0.020250 0.465823 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159831 -0.008403 -0.004158 -0.018095 -0.018446 -0.030201 2 C -0.008403 -0.881639 0.015429 0.002573 0.002703 -0.008403 3 H -0.004158 0.015429 0.050426 0.000210 -0.000001 -0.004158 4 H -0.018095 0.002573 0.000210 -0.074783 0.002513 -0.000020 5 H -0.018446 0.002703 -0.000001 0.002513 -0.072384 0.000024 6 C -0.030201 -0.008403 -0.004158 -0.000020 0.000024 1.159832 7 H -0.000020 0.002573 0.000210 0.000005 -0.000010 -0.018095 8 H 0.000024 0.002703 -0.000001 -0.000010 -0.000069 -0.018446 7 8 1 C -0.000020 0.000024 2 C 0.002573 0.002703 3 H 0.000210 -0.000001 4 H 0.000005 -0.000010 5 H -0.000010 -0.000069 6 C -0.018095 -0.018446 7 H -0.074783 0.002513 8 H 0.002513 -0.072384 Mulliken charges and spin densities: 1 2 1 C -0.390939 1.080532 2 C -0.287218 -0.872466 3 H 0.228242 0.057956 4 H 0.212070 -0.087607 5 H 0.208356 -0.085670 6 C -0.390939 1.080533 7 H 0.212070 -0.087607 8 H 0.208356 -0.085670 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.029488 0.907255 2 C -0.058976 -0.814510 6 C 0.029488 0.907255 Electronic spatial extent (au): = 179.1861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0019 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7684 YY= -17.6633 ZZ= -22.3681 XY= 0.0000 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4982 YY= 1.6033 ZZ= -3.1015 XY= 0.0000 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4372 ZZZ= 0.0026 XYY= 0.0000 XXY= 0.9626 XXZ= 0.0069 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0033 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9800 YYYY= -45.4759 ZZZZ= -23.3140 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -34.6785 XXZZ= -35.6099 YYZZ= -13.2331 XXYZ= 0.0005 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502348299040D+01 E-N=-3.990465105786D+02 KE= 1.155868754654D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18470 207.64338 74.09232 69.26238 2 C(13) -0.16280 -183.02261 -65.30702 -61.04977 3 H(1) 0.01483 66.26905 23.64644 22.10498 4 H(1) -0.02193 -98.04666 -34.98548 -32.70484 5 H(1) -0.02146 -95.94596 -34.23590 -32.00413 6 C(13) 0.18470 207.64358 74.09239 69.26244 7 H(1) -0.02193 -98.04672 -34.98551 -32.70486 8 H(1) -0.02147 -95.94603 -34.23593 -32.00415 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367592 -0.365528 0.733120 2 Atom 0.260093 0.218602 -0.478695 3 Atom 0.042094 -0.037922 -0.004172 4 Atom 0.032157 -0.022606 -0.009551 5 Atom -0.055479 0.067072 -0.011593 6 Atom -0.367592 -0.365528 0.733120 7 Atom 0.032157 -0.022606 -0.009551 8 Atom -0.055479 0.067072 -0.011593 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014905 -0.000459 0.000063 2 Atom 0.000000 0.000001 0.000220 3 Atom 0.000000 0.000000 -0.000028 4 Atom 0.063101 0.000039 0.000041 5 Atom -0.003684 -0.000017 -0.000033 6 Atom -0.014905 0.000468 0.000062 7 Atom -0.063101 -0.000041 0.000042 8 Atom 0.003684 0.000017 -0.000034 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.194 -18.267 -17.076 0.7311 -0.6822 0.0003 1 C(13) Bbb -0.3516 -47.184 -16.836 -15.739 0.6822 0.7311 0.0002 Bcc 0.7331 98.378 35.104 32.815 -0.0004 0.0001 1.0000 Baa -0.4787 -64.236 -22.921 -21.427 0.0000 -0.0003 1.0000 2 C(13) Bbb 0.2186 29.334 10.467 9.785 0.0000 1.0000 0.0003 Bcc 0.2601 34.902 12.454 11.642 1.0000 0.0000 0.0000 Baa -0.0379 -20.234 -7.220 -6.749 0.0000 1.0000 0.0008 3 H(1) Bbb -0.0042 -2.226 -0.794 -0.742 0.0000 -0.0008 1.0000 Bcc 0.0421 22.460 8.014 7.492 1.0000 0.0000 0.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5486 0.8361 -0.0002 4 H(1) Bbb -0.0096 -5.096 -1.818 -1.700 -0.0007 -0.0002 1.0000 Bcc 0.0736 39.249 14.005 13.092 0.8361 0.5486 0.0007 Baa -0.0556 -29.660 -10.583 -9.893 0.9995 0.0300 0.0004 5 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 -0.0004 0.0004 1.0000 Bcc 0.0672 35.845 12.790 11.957 -0.0300 0.9995 -0.0004 Baa -0.3815 -51.194 -18.267 -17.076 0.7311 0.6822 -0.0003 6 C(13) Bbb -0.3516 -47.184 -16.836 -15.739 -0.6822 0.7311 0.0003 Bcc 0.7331 98.378 35.104 32.815 0.0004 0.0001 1.0000 Baa -0.0640 -34.153 -12.187 -11.392 0.5486 0.8361 -0.0002 7 H(1) Bbb -0.0096 -5.096 -1.818 -1.700 0.0007 -0.0002 1.0000 Bcc 0.0736 39.249 14.005 13.092 0.8361 -0.5486 -0.0007 Baa -0.0556 -29.660 -10.583 -9.893 0.9995 -0.0300 -0.0004 8 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0004 0.0004 1.0000 Bcc 0.0672 35.845 12.791 11.957 0.0300 0.9995 -0.0004 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|UHF|3-21G|C3H5(2)|ML4111|10-Mar-20 14|0||# opt hf/3-21g geom=connectivity||allyl_opt_321g1||0,2|C,-0.8998 591327,1.2613980677,-0.3617145164|C,0.4769739856,1.1050522007,-0.27159 79565|H,1.0742068229,1.9871651556,-0.1228417203|H,-1.3587246654,2.2276 203837,-0.2861931432|H,-1.5459774917,0.4165958212,-0.5109305008|C,1.13 34614028,-0.1152449187,-0.3617906677|H,2.2009997596,-0.1824574824,-0.2 863516125|H,0.589027159,-1.0288895078,-0.5110228826||Version=EM64W-G09 RevD.01|State=2-A|HF=-115.82304|S2=0.974726|S2-1=0.|S2A=0.758979|RMSD= 9.861e-009|RMSF=2.872e-005|Dipole=0.0064278,0.0094939,0.0008367|Quadru pole=1.1172955,1.1212544,-2.2385498,0.0050047,0.2693669,0.3981266|PG=C 01 [X(C3H5)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:53:41 2014.