Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_allylfragment_bchl.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; ---------------------- opt_allylfragment_bchl ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0.38 -0.60132 0. H -0.1288 -1.54261 0. C -0.38764 0.57113 0. H 0.09078 1.52822 0. H -1.45583 0.50903 0. C 1.7814 -0.60132 0. H 2.32007 0.3232 0. H 2.31457 -1.52903 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.4014 estimate D2E/DX2 ! ! R3 R(1,6) 1.4014 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.3929 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.3932 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.2139 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.2269 estimate D2E/DX2 ! ! A8 A(1,6,8) 119.8865 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 180.0 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 0.380002 -0.601323 0.000000 2 1 0 -0.128805 -1.542607 0.000000 3 6 0 -0.387637 0.571132 0.000000 4 1 0 0.090783 1.528219 0.000000 5 1 0 -1.455834 0.509029 0.000000 6 6 0 1.781402 -0.601323 0.000000 7 1 0 2.320068 0.323198 0.000000 8 1 0 2.314566 -1.529028 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.129528 0.000000 4 H 2.149092 3.078667 1.070000 0.000000 5 H 2.145501 2.443402 1.070000 1.852234 0.000000 6 C 1.401400 2.129532 2.465641 2.719033 3.422364 7 H 2.149092 3.078670 2.719033 2.534125 3.780472 8 H 2.145501 2.443408 3.422364 3.780472 4.285976 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.852234 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.461130 0.000000 2 1 0 -0.000004 1.531130 0.000000 3 6 0 -1.232820 -0.205261 0.000000 4 1 0 -1.267062 -1.274713 0.000000 5 1 0 -2.142988 0.357318 0.000000 6 6 0 1.232821 -0.205260 0.000000 7 1 0 1.267063 -1.274712 0.000000 8 1 0 2.142988 0.357319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 53.4458359 10.3203896 8.6500627 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 64.7986666984 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= 1.64D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 2-A". Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.822405533 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0023 = 0.0000 = 0.0000 = 0.5000 = 0.9875 S= 0.6124 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9875, after 0.7599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 2-A". Alpha occ. eigenvalues -- -11.17324 -11.17298 -11.16570 -1.06807 -0.94326 Alpha occ. eigenvalues -- -0.75845 -0.65631 -0.60170 -0.53742 -0.51261 Alpha occ. eigenvalues -- -0.45728 -0.33723 Alpha virt. eigenvalues -- 0.22907 0.28172 0.30886 0.33015 0.37942 Alpha virt. eigenvalues -- 0.39100 0.52409 0.57436 0.88320 0.90731 Alpha virt. eigenvalues -- 0.94409 1.00422 1.01763 1.07735 1.12302 Alpha virt. eigenvalues -- 1.12625 1.31225 1.34995 1.38694 1.40570 Alpha virt. eigenvalues -- 1.57409 1.60966 1.74505 1.82599 2.06878 Beta occ. eigenvalues -- -11.18116 -11.15345 -11.15319 -1.05362 -0.86681 Beta occ. eigenvalues -- -0.74965 -0.64650 -0.59058 -0.52656 -0.50941 Beta occ. eigenvalues -- -0.40471 Beta virt. eigenvalues -- 0.13149 0.26696 0.28938 0.31730 0.34990 Beta virt. eigenvalues -- 0.38958 0.39222 0.52542 0.58032 0.88961 Beta virt. eigenvalues -- 0.91245 1.00641 1.02677 1.08540 1.10622 Beta virt. eigenvalues -- 1.11296 1.13144 1.31752 1.36023 1.38813 Beta virt. eigenvalues -- 1.41299 1.57986 1.61266 1.75427 1.86483 Beta virt. eigenvalues -- 2.06595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315507 0.399053 0.383886 -0.051509 -0.047501 0.383886 2 H 0.399053 0.441830 -0.035189 0.001723 -0.000985 -0.035189 3 C 0.383886 -0.035189 5.349429 0.393066 0.389155 -0.089068 4 H -0.051509 0.001723 0.393066 0.461336 -0.018146 0.001476 5 H -0.047501 -0.000985 0.389155 -0.018146 0.462424 0.002303 6 C 0.383886 -0.035189 -0.089068 0.001476 0.002303 5.349428 7 H -0.051509 0.001723 0.001476 0.001606 0.000019 0.393066 8 H -0.047501 -0.000985 0.002303 0.000019 -0.000046 0.389155 7 8 1 C -0.051509 -0.047501 2 H 0.001723 -0.000985 3 C 0.001476 0.002303 4 H 0.001606 0.000019 5 H 0.000019 -0.000046 6 C 0.393066 0.389155 7 H 0.461335 -0.018146 8 H -0.018146 0.462424 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.900315 0.015727 -0.008305 0.002772 0.002919 -0.008305 2 H 0.015727 0.050821 -0.004042 -0.000006 0.000203 -0.004042 3 C -0.008305 -0.004042 1.169073 -0.018782 -0.018470 -0.029370 4 H 0.002772 -0.000006 -0.018782 -0.072561 0.002251 0.000054 5 H 0.002919 0.000203 -0.018470 0.002251 -0.075180 -0.000022 6 C -0.008305 -0.004042 -0.029370 0.000054 -0.000022 1.169073 7 H 0.002772 -0.000006 0.000054 -0.000068 -0.000011 -0.018782 8 H 0.002919 0.000203 -0.000022 -0.000011 0.000005 -0.018470 7 8 1 C 0.002772 0.002919 2 H -0.000006 0.000203 3 C 0.000054 -0.000022 4 H -0.000068 -0.000011 5 H -0.000011 0.000005 6 C -0.018782 -0.018470 7 H -0.072561 0.002251 8 H 0.002251 -0.075180 Mulliken charges and spin densities: 1 2 1 C -0.284311 -0.889818 2 H 0.228018 0.058859 3 C -0.395057 1.090136 4 H 0.210427 -0.086350 5 H 0.212776 -0.088306 6 C -0.395057 1.090136 7 H 0.210428 -0.086351 8 H 0.212776 -0.088306 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.056293 -0.830959 3 C 0.028147 0.915479 6 C 0.028147 0.915480 Electronic spatial extent (au): = 179.6721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0390 Z= 0.0000 Tot= 0.0390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9141 YY= -17.5562 ZZ= -22.4013 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3764 YY= 1.7343 ZZ= -3.1108 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4726 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.2041 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0229 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.1570 YYYY= -45.7128 ZZZZ= -23.3766 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.7829 XXZZ= -35.6640 YYZZ= -13.3243 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.479866669841D+01 E-N=-3.985820764760D+02 KE= 1.155598494464D+02 Symmetry A' KE= 1.124117140925D+02 Symmetry A" KE= 3.148135353916D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16732 -188.09830 -67.11815 -62.74284 2 H(1) 0.01503 67.17514 23.96976 22.40721 3 C(13) 0.18712 210.36375 75.06301 70.16979 4 H(1) -0.02169 -96.96280 -34.59874 -32.34331 5 H(1) -0.02211 -98.84907 -35.27181 -32.97250 6 C(13) 0.18712 210.36380 75.06303 70.16981 7 H(1) -0.02169 -96.96287 -34.59876 -32.34333 8 H(1) -0.02211 -98.84909 -35.27181 -32.97251 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.262005 0.226816 -0.488821 2 Atom 0.043299 -0.039347 -0.003952 3 Atom -0.367726 -0.370181 0.737908 4 Atom -0.056184 0.067718 -0.011535 5 Atom 0.029769 -0.020333 -0.009435 6 Atom -0.367726 -0.370182 0.737908 7 Atom -0.056184 0.067718 -0.011535 8 Atom 0.029768 -0.020333 -0.009435 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.013031 0.000000 0.000000 4 Atom 0.000059 0.000000 0.000000 5 Atom -0.065074 0.000000 0.000000 6 Atom 0.013031 0.000000 0.000000 7 Atom -0.000059 0.000000 0.000000 8 Atom 0.065074 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4888 -65.595 -23.406 -21.880 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2268 30.437 10.861 10.153 0.0000 1.0000 0.0000 Bcc 0.2620 35.159 12.545 11.728 1.0000 0.0000 0.0000 Baa -0.0393 -20.994 -7.491 -7.003 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0040 -2.109 -0.752 -0.703 0.0000 0.0000 1.0000 Bcc 0.0433 23.103 8.244 7.706 1.0000 0.0000 0.0000 Baa -0.3820 -51.266 -18.293 -17.101 0.6731 0.7395 0.0000 3 C(13) Bbb -0.3559 -47.754 -17.040 -15.929 0.7395 -0.6731 0.0000 Bcc 0.7379 99.020 35.333 33.030 0.0000 0.0000 1.0000 Baa -0.0562 -29.977 -10.697 -9.999 1.0000 -0.0005 0.0000 4 H(1) Bbb -0.0115 -6.154 -2.196 -2.053 0.0000 0.0000 1.0000 Bcc 0.0677 36.131 12.893 12.052 0.0005 1.0000 0.0000 Baa -0.0650 -34.687 -12.377 -11.570 0.5660 0.8244 0.0000 5 H(1) Bbb -0.0094 -5.034 -1.796 -1.679 0.0000 0.0000 1.0000 Bcc 0.0744 39.721 14.174 13.250 0.8244 -0.5660 0.0000 Baa -0.3820 -51.266 -18.293 -17.101 -0.6731 0.7395 0.0000 6 C(13) Bbb -0.3559 -47.754 -17.040 -15.929 0.7395 0.6731 0.0000 Bcc 0.7379 99.020 35.333 33.030 0.0000 0.0000 1.0000 Baa -0.0562 -29.977 -10.697 -9.999 1.0000 0.0005 0.0000 7 H(1) Bbb -0.0115 -6.154 -2.196 -2.053 0.0000 0.0000 1.0000 Bcc 0.0677 36.131 12.893 12.052 -0.0005 1.0000 0.0000 Baa -0.0650 -34.687 -12.377 -11.570 -0.5660 0.8244 0.0000 8 H(1) Bbb -0.0094 -5.034 -1.796 -1.679 0.0000 0.0000 1.0000 Bcc 0.0744 39.721 14.174 13.250 0.8244 0.5660 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008096665 0.014979786 0.000000000 2 1 -0.001668251 -0.003087252 0.000000000 3 6 0.006343412 -0.016616494 0.000000000 4 1 -0.001673365 0.003374824 0.000000000 5 1 -0.001750635 0.003980208 0.000000000 6 6 -0.017376774 -0.003795284 0.000000000 7 1 0.003740026 0.000448628 0.000000000 8 1 0.004288923 0.000715586 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017376774 RMS 0.006458714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009347826 RMS 0.003478391 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 RFO step: Lambda=-9.80283141D-04 EMin= 2.07023642D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00953918 RMS(Int)= 0.00010442 Iteration 2 RMS(Cart)= 0.00012288 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00351 0.00000 0.00940 0.00940 2.03141 R2 2.64826 -0.00935 0.00000 -0.02055 -0.02055 2.62771 R3 2.64826 -0.00935 0.00000 -0.02055 -0.02055 2.62771 R4 2.02201 0.00227 0.00000 0.00608 0.00608 2.02809 R5 2.02201 0.00152 0.00000 0.00406 0.00406 2.02607 R6 2.02201 0.00227 0.00000 0.00608 0.00608 2.02809 R7 2.02201 0.00152 0.00000 0.00406 0.00406 2.02607 A1 2.06635 -0.00160 0.00000 -0.00724 -0.00724 2.05910 A2 2.06635 -0.00160 0.00000 -0.00725 -0.00725 2.05910 A3 2.15049 0.00320 0.00000 0.01450 0.01450 2.16498 A4 2.09836 0.00131 0.00000 0.00811 0.00811 2.10646 A5 2.09241 0.00347 0.00000 0.02154 0.02154 2.11395 A6 2.09241 -0.00477 0.00000 -0.02965 -0.02965 2.06277 A7 2.09836 0.00131 0.00000 0.00811 0.00811 2.10646 A8 2.09241 0.00347 0.00000 0.02154 0.02154 2.11395 A9 2.09241 -0.00477 0.00000 -0.02965 -0.02965 2.06277 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009348 0.000450 NO RMS Force 0.003478 0.000300 NO Maximum Displacement 0.023112 0.001800 NO RMS Displacement 0.009539 0.001200 NO Predicted change in Energy=-4.921866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383583 -0.594697 0.000000 2 1 0 -0.127587 -1.540359 0.000000 3 6 0 -0.386511 0.563109 0.000000 4 1 0 0.078552 1.530329 0.000000 5 1 0 -1.457634 0.516184 0.000000 6 6 0 1.774072 -0.604776 0.000000 7 1 0 2.328533 0.314121 0.000000 8 1 0 2.321537 -1.526615 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074975 0.000000 3 C 1.390525 2.119344 0.000000 4 H 2.146807 3.077600 1.073219 0.000000 5 H 2.150380 2.449162 1.072150 1.840749 0.000000 6 C 1.390525 2.119344 2.456028 2.726437 3.420595 7 H 2.146807 3.077599 2.726437 2.557650 3.791554 8 H 2.150380 2.449162 3.420595 3.791555 4.295947 6 7 8 6 C 0.000000 7 H 1.073219 0.000000 8 H 1.072150 1.840750 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.452400 0.000000 2 1 0 0.000000 1.527375 0.000000 3 6 0 -1.228014 -0.199937 0.000000 4 1 0 -1.278825 -1.271952 0.000000 5 1 0 -2.147973 0.350682 0.000000 6 6 0 1.228014 -0.199936 0.000000 7 1 0 1.278825 -1.271951 0.000000 8 1 0 2.147973 0.350683 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4998075 10.3585457 8.7041795 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.0031135215 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= 1.58D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_allylfragment_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9843 S= 0.6110 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.823002448 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9765 S= 0.6075 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9765, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995746 0.001842427 0.000000000 2 1 -0.000163449 -0.000302411 0.000000000 3 6 0.001319754 -0.003206331 0.000000000 4 1 -0.000893678 0.000901624 0.000000000 5 1 -0.000001319 0.001080089 0.000000000 6 6 -0.003405324 -0.000652143 0.000000000 7 1 0.001243927 -0.000253797 0.000000000 8 1 0.000904343 0.000590543 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003405324 RMS 0.001192067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001537432 RMS 0.000694534 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.97D-04 DEPred=-4.92D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 5.0454D-01 1.9378D-01 Trust test= 1.21D+00 RLast= 6.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12711 0.16000 0.16000 0.16000 0.16253 Eigenvalues --- 0.21758 0.37031 0.37230 0.37230 0.37230 Eigenvalues --- 0.37486 0.44868 0.45389 RFO step: Lambda=-1.83758910D-05 EMin= 2.07023642D-02 Quartic linear search produced a step of 0.26490. Iteration 1 RMS(Cart)= 0.00555560 RMS(Int)= 0.00002582 Iteration 2 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.44D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03141 0.00034 0.00249 -0.00118 0.00131 2.03272 R2 2.62771 -0.00125 -0.00544 0.00162 -0.00382 2.62389 R3 2.62771 -0.00125 -0.00544 0.00162 -0.00382 2.62389 R4 2.02809 0.00043 0.00161 -0.00007 0.00154 2.02963 R5 2.02607 -0.00005 0.00108 -0.00117 -0.00009 2.02598 R6 2.02809 0.00043 0.00161 -0.00007 0.00154 2.02963 R7 2.02607 -0.00005 0.00108 -0.00117 -0.00009 2.02598 A1 2.05910 -0.00036 -0.00192 -0.00027 -0.00218 2.05692 A2 2.05910 -0.00036 -0.00192 -0.00026 -0.00219 2.05692 A3 2.16498 0.00073 0.00384 0.00053 0.00437 2.16935 A4 2.10646 0.00089 0.00215 0.00496 0.00711 2.11357 A5 2.11395 0.00065 0.00571 -0.00035 0.00535 2.11931 A6 2.06277 -0.00154 -0.00785 -0.00461 -0.01246 2.05031 A7 2.10646 0.00089 0.00215 0.00496 0.00711 2.11357 A8 2.11395 0.00065 0.00571 -0.00035 0.00535 2.11931 A9 2.06277 -0.00154 -0.00785 -0.00461 -0.01246 2.05031 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001537 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.017223 0.001800 NO RMS Displacement 0.005558 0.001200 NO Predicted change in Energy=-3.776875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384534 -0.592938 0.000000 2 1 0 -0.126965 -1.539210 0.000000 3 6 0 -0.386964 0.561502 0.000000 4 1 0 0.069438 1.533737 0.000000 5 1 0 -1.458180 0.517971 0.000000 6 6 0 1.772975 -0.606035 0.000000 7 1 0 2.336377 0.308363 0.000000 8 1 0 2.323331 -1.526093 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075668 0.000000 3 C 1.388503 2.116740 0.000000 4 H 2.149891 3.079217 1.074032 0.000000 5 H 2.151677 2.450331 1.072100 1.834502 0.000000 6 C 1.388503 2.116740 2.455296 2.735080 3.421074 7 H 2.149891 3.079217 2.735080 2.576927 3.800342 8 H 2.151677 2.450331 3.421074 3.800341 4.298607 6 7 8 6 C 0.000000 7 H 1.074032 0.000000 8 H 1.072100 1.834502 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450126 0.000000 2 1 0 0.000000 1.525794 0.000000 3 6 0 -1.227648 -0.198580 0.000000 4 1 0 -1.288463 -1.270889 0.000000 5 1 0 -2.149303 0.349096 0.000000 6 6 0 1.227648 -0.198580 0.000000 7 1 0 1.288464 -1.270889 0.000000 8 1 0 2.149303 0.349096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7963107 10.3500972 8.7057316 Standard basis: 3-21G (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 31 symmetry adapted basis functions of A' symmetry. There are 6 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 65.0285778981 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= 1.58D-02 NBF= 31 6 NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 31 6 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_allylfragment_bchl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9759 S= 0.6072 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1138583. 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) = -115.823040017 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075350 -0.000139342 0.000000000 2 1 0.000030517 0.000056439 0.000000000 3 6 0.000186241 0.000070137 0.000000000 4 1 -0.000066377 -0.000025389 0.000000000 5 1 -0.000111130 0.000004104 0.000000000 6 6 -0.000043312 0.000194246 0.000000000 7 1 0.000015096 -0.000069453 0.000000000 8 1 0.000064315 -0.000090742 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194246 RMS 0.000077261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110889 RMS 0.000044707 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-05 DEPred=-3.78D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 5.0454D-01 6.9265D-02 Trust test= 9.95D-01 RLast= 2.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12607 0.16000 0.16000 0.16000 0.16265 Eigenvalues --- 0.21809 0.37172 0.37230 0.37230 0.37390 Eigenvalues --- 0.37458 0.45244 0.45389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-8.87324029D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01424 -0.01424 Iteration 1 RMS(Cart)= 0.00027355 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.39D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 -0.00006 0.00002 -0.00018 -0.00016 2.03256 R2 2.62389 0.00004 -0.00005 0.00010 0.00005 2.62394 R3 2.62389 0.00004 -0.00005 0.00010 0.00005 2.62394 R4 2.02963 -0.00005 0.00002 -0.00015 -0.00013 2.02950 R5 2.02598 0.00011 0.00000 0.00031 0.00031 2.02628 R6 2.02963 -0.00005 0.00002 -0.00015 -0.00013 2.02950 R7 2.02598 0.00011 0.00000 0.00031 0.00031 2.02628 A1 2.05692 0.00000 -0.00003 0.00003 0.00000 2.05692 A2 2.05692 0.00000 -0.00003 0.00003 0.00000 2.05692 A3 2.16935 -0.00001 0.00006 -0.00006 0.00000 2.16935 A4 2.11357 0.00006 0.00010 0.00031 0.00041 2.11398 A5 2.11931 -0.00002 0.00008 -0.00018 -0.00010 2.11920 A6 2.05031 -0.00004 -0.00018 -0.00013 -0.00031 2.05000 A7 2.11357 0.00006 0.00010 0.00031 0.00041 2.11398 A8 2.11931 -0.00002 0.00008 -0.00018 -0.00010 2.11920 A9 2.05031 -0.00004 -0.00018 -0.00013 -0.00031 2.05000 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000793 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-8.659397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.074 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0721 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.074 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0721 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 117.8526 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.8526 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.2948 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.0986 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 121.4273 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4741 -DE/DX = 0.0 ! ! A7 A(1,6,7) 121.0986 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 121.4273 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4741 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384534 -0.592938 0.000000 2 1 0 -0.126965 -1.539210 0.000000 3 6 0 -0.386964 0.561502 0.000000 4 1 0 0.069438 1.533737 0.000000 5 1 0 -1.458180 0.517971 0.000000 6 6 0 1.772975 -0.606035 0.000000 7 1 0 2.336377 0.308363 0.000000 8 1 0 2.323331 -1.526093 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075668 0.000000 3 C 1.388503 2.116740 0.000000 4 H 2.149891 3.079217 1.074032 0.000000 5 H 2.151677 2.450331 1.072100 1.834502 0.000000 6 C 1.388503 2.116740 2.455296 2.735080 3.421074 7 H 2.149891 3.079217 2.735080 2.576927 3.800342 8 H 2.151677 2.450331 3.421074 3.800341 4.298607 6 7 8 6 C 0.000000 7 H 1.074032 0.000000 8 H 1.072100 1.834502 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(C3H5)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.450126 0.000000 2 1 0 0.000000 1.525794 0.000000 3 6 0 -1.227648 -0.198580 0.000000 4 1 0 -1.288463 -1.270889 0.000000 5 1 0 -2.149303 0.349096 0.000000 6 6 0 1.227648 -0.198580 0.000000 7 1 0 1.288464 -1.270889 0.000000 8 1 0 2.149303 0.349096 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7963107 10.3500972 8.7057316 ********************************************************************** 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 -- -11.17295 -11.17268 -11.16513 -1.07196 -0.94489 Alpha occ. eigenvalues -- -0.75871 -0.65689 -0.60316 -0.54008 -0.50758 Alpha occ. eigenvalues -- -0.46077 -0.33664 Alpha virt. eigenvalues -- 0.23154 0.28175 0.30861 0.32959 0.37785 Alpha virt. eigenvalues -- 0.39115 0.53011 0.58431 0.87940 0.90290 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02671 1.08343 1.12329 Alpha virt. eigenvalues -- 1.12843 1.30910 1.34495 1.38273 1.41039 Alpha virt. eigenvalues -- 1.56132 1.60763 1.73851 1.82615 2.07186 Beta occ. eigenvalues -- -11.18024 -11.15334 -11.15308 -1.05745 -0.86918 Beta occ. eigenvalues -- -0.74871 -0.64763 -0.59265 -0.52862 -0.50410 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27092 0.28825 0.31847 0.34900 Beta virt. eigenvalues -- 0.38801 0.39226 0.53167 0.59058 0.88566 Beta virt. eigenvalues -- 0.90769 1.00469 1.03566 1.09279 1.10781 Beta virt. eigenvalues -- 1.11226 1.13329 1.31480 1.35484 1.38378 Beta virt. eigenvalues -- 1.41736 1.56690 1.61119 1.74689 1.86438 Beta virt. eigenvalues -- 2.06970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309865 0.398662 0.386960 -0.051701 -0.045909 0.386960 2 H 0.398662 0.444078 -0.036107 0.001810 -0.001178 -0.036107 3 C 0.386960 -0.036107 5.343591 0.392810 0.389398 -0.089425 4 H -0.051701 0.001810 0.392810 0.465883 -0.020233 0.001492 5 H -0.045909 -0.001178 0.389398 -0.020233 0.463574 0.002233 6 C 0.386960 -0.036107 -0.089425 0.001492 0.002233 5.343591 7 H -0.051701 0.001810 0.001492 0.001598 0.000019 0.392810 8 H -0.045909 -0.001178 0.002233 0.000019 -0.000043 0.389398 7 8 1 C -0.051701 -0.045909 2 H 0.001810 -0.001178 3 C 0.001492 0.002233 4 H 0.001598 0.000019 5 H 0.000019 -0.000043 6 C 0.392810 0.389398 7 H 0.465883 -0.020233 8 H -0.020233 0.463574 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.881461 0.015421 -0.008407 0.002707 0.002570 -0.008407 2 H 0.015421 0.050416 -0.004158 -0.000001 0.000210 -0.004158 3 C -0.008407 -0.004158 1.159746 -0.018444 -0.018093 -0.030215 4 H 0.002707 -0.000001 -0.018444 -0.072390 0.002510 0.000024 5 H 0.002570 0.000210 -0.018093 0.002510 -0.074752 -0.000020 6 C -0.008407 -0.004158 -0.030215 0.000024 -0.000020 1.159746 7 H 0.002707 -0.000001 0.000024 -0.000069 -0.000010 -0.018444 8 H 0.002570 0.000210 -0.000020 -0.000010 0.000005 -0.018093 7 8 1 C 0.002707 0.002570 2 H -0.000001 0.000210 3 C 0.000024 -0.000020 4 H -0.000069 -0.000010 5 H -0.000010 0.000005 6 C -0.018444 -0.018093 7 H -0.072390 0.002510 8 H 0.002510 -0.074752 Mulliken charges and spin densities: 1 2 1 C -0.287227 -0.872301 2 H 0.228210 0.057939 3 C -0.390952 1.080433 4 H 0.208321 -0.085672 5 H 0.212139 -0.087579 6 C -0.390952 1.080433 7 H 0.208321 -0.085672 8 H 0.212139 -0.087579 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.059017 -0.814362 3 C 0.029508 0.907181 6 C 0.029508 0.907181 Electronic spatial extent (au): = 179.1575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0293 Z= 0.0000 Tot= 0.0293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7678 YY= -17.6642 ZZ= -22.3674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4987 YY= 1.6023 ZZ= -3.1010 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4366 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9661 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0201 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9253 YYYY= -45.4792 ZZZZ= -23.3129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.6786 XXZZ= -35.6004 YYZZ= -13.2333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.502857789810D+01 E-N=-3.990574370760D+02 KE= 1.155878077483D+02 Symmetry A' KE= 1.124356510467D+02 Symmetry A" KE= 3.152156701603D+00 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.16276 -182.97525 -65.29012 -61.03397 2 H(1) 0.01482 66.25271 23.64062 22.09953 3 C(13) 0.18466 207.59293 74.07432 69.24555 4 H(1) -0.02146 -95.94157 -34.23434 -32.00266 5 H(1) -0.02193 -98.02769 -34.97871 -32.69852 6 C(13) 0.18466 207.59292 74.07431 69.24555 7 H(1) -0.02146 -95.94157 -34.23434 -32.00266 8 H(1) -0.02193 -98.02768 -34.97871 -32.69851 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.260053 0.218532 -0.478585 2 Atom 0.042079 -0.037906 -0.004173 3 Atom -0.367597 -0.365486 0.733083 4 Atom -0.055471 0.067065 -0.011594 5 Atom 0.032192 -0.022654 -0.009538 6 Atom -0.367597 -0.365486 0.733083 7 Atom -0.055471 0.067065 -0.011594 8 Atom 0.032192 -0.022654 -0.009538 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom -0.014877 0.000000 0.000000 4 Atom 0.003609 0.000000 0.000000 5 Atom -0.063089 0.000000 0.000000 6 Atom 0.014877 0.000000 0.000000 7 Atom -0.003609 0.000000 0.000000 8 Atom 0.063089 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4786 -64.222 -22.916 -21.422 0.0000 0.0000 1.0000 1 C(13) Bbb 0.2185 29.325 10.464 9.782 0.0000 1.0000 0.0000 Bcc 0.2601 34.897 12.452 11.640 1.0000 0.0000 0.0000 Baa -0.0379 -20.225 -7.217 -6.746 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0042 -2.227 -0.794 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.451 8.011 7.489 1.0000 0.0000 0.0000 Baa -0.3815 -51.188 -18.265 -17.074 0.7317 0.6816 0.0000 3 C(13) Bbb -0.3516 -47.185 -16.837 -15.739 -0.6816 0.7317 0.0000 Bcc 0.7331 98.373 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0556 -29.653 -10.581 -9.891 0.9996 -0.0294 0.0000 4 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.839 12.788 11.955 0.0294 0.9996 0.0000 Baa -0.0640 -34.159 -12.189 -11.394 0.5483 0.8363 0.0000 5 H(1) Bbb -0.0095 -5.089 -1.816 -1.698 0.0000 0.0000 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8363 -0.5483 0.0000 Baa -0.3815 -51.188 -18.265 -17.074 0.7317 -0.6816 0.0000 6 C(13) Bbb -0.3516 -47.185 -16.837 -15.739 0.6816 0.7317 0.0000 Bcc 0.7331 98.373 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0556 -29.653 -10.581 -9.891 0.9996 0.0294 0.0000 7 H(1) Bbb -0.0116 -6.186 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.839 12.788 11.955 -0.0294 0.9996 0.0000 Baa -0.0640 -34.159 -12.189 -11.394 -0.5483 0.8363 0.0000 8 H(1) Bbb -0.0095 -5.089 -1.816 -1.698 0.0000 0.0000 1.0000 Bcc 0.0736 39.248 14.005 13.092 0.8363 0.5483 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|UHF|3-21G|C3H5(2)|BL2011|16-Mar- 2014|0||# opt hf/3-21g geom=connectivity||opt_allylfragment_bchl||0,2| C,0.3845339617,-0.5929377493,0.|H,-0.126965487,-1.539209669,0.|C,-0.38 69639811,0.561501702,0.|H,0.0694382352,1.5337374061,0.|H,-1.4581799924 ,0.5179708045,0.|C,1.7729747763,-0.6060351664,0.|H,2.3363767269,0.3083 627507,0.|H,2.3233307603,-1.5260932786,0.||Version=EM64W-G09RevD.01|St ate=2-A"|HF=-115.82304|S2=0.974607|S2-1=0.|S2A=0.758969|RMSD=2.292e-00 9|RMSF=7.726e-005|Dipole=-0.0054818,-0.0101413,0.|Quadrupole=1.1316484 ,1.173848,-2.3054964,0.0322272,0.,0.|PG=CS [SG(C3H5)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 18:37:44 2014.