Entering Link 1 = C:\G03W\l1.exe PID= 3264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 13-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 2\Mini Pro ject\NEW BASIS SET\Inputs\Br_singlet_geoopt.chk --------------------------------------------- # opt rob3lyp/6-311++g(d,p) geom=connectivity --------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=6/1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,7=6,16=3/1; 5/5=2,23=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.44811 0.24764 0. Br -1.95007 1.42756 0. Br 1.32471 0.95842 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.91 estimate D2E/DX2 ! ! R2 R(1,3) 1.91 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448113 0.247642 0.000000 2 35 0 -1.950073 1.427563 0.000000 3 35 0 1.324709 0.958416 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.910000 0.000000 3 Br 1.910000 3.308217 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.879605 2 35 0 0.000000 1.654109 -0.075395 3 35 0 0.000000 -1.654109 -0.075395 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6881431 1.1702571 1.1433294 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 312.3126533003 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. EnCoef did 17 forward-backward iterations SCF Done: E(ROB+HF-LYP) = -5186.29080441 A.U. after 11 cycles Convg = 0.1523D-08 -V/T = 2.0012 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.87252-482.87252 -62.52522 -62.52522 -56.34489 Alpha occ. eigenvalues -- -56.34488 -56.34273 -56.34273 -56.34128 -56.34128 Alpha occ. eigenvalues -- -10.32557 -8.73471 -8.73470 -6.56405 -6.56405 Alpha occ. eigenvalues -- -6.55630 -6.55630 -6.55186 -6.55186 -2.67583 Alpha occ. eigenvalues -- -2.67580 -2.67415 -2.67414 -2.67069 -2.67069 Alpha occ. eigenvalues -- -2.66452 -2.66452 -2.66415 -2.66415 -0.86732 Alpha occ. eigenvalues -- -0.81315 -0.59752 -0.44153 -0.37955 -0.37879 Alpha occ. eigenvalues -- -0.33148 -0.31842 -0.25544 Alpha virt. eigenvalues -- -0.14228 -0.06606 -0.00598 -0.00021 0.03725 Alpha virt. eigenvalues -- 0.03812 0.04096 0.06420 0.06772 0.07150 Alpha virt. eigenvalues -- 0.08983 0.09932 0.10945 0.15643 0.16111 Alpha virt. eigenvalues -- 0.35498 0.35613 0.37605 0.38434 0.40681 Alpha virt. eigenvalues -- 0.40941 0.47889 0.49946 0.52670 0.52771 Alpha virt. eigenvalues -- 0.53326 0.56466 0.58261 0.58899 0.60254 Alpha virt. eigenvalues -- 0.60656 0.69153 0.70915 0.75981 0.79800 Alpha virt. eigenvalues -- 0.88712 0.90269 1.35298 1.40018 1.40643 Alpha virt. eigenvalues -- 1.68417 1.74061 1.93635 1.96001 1.96547 Alpha virt. eigenvalues -- 1.99131 2.06198 2.14170 2.64720 2.73484 Alpha virt. eigenvalues -- 2.87509 4.09221 4.09290 4.09509 4.09850 Alpha virt. eigenvalues -- 4.14046 4.16399 4.18097 4.20478 4.45449 Alpha virt. eigenvalues -- 4.45975 6.48441 6.54431 7.49234 7.50561 Alpha virt. eigenvalues -- 7.51068 7.51152 7.56548 7.61953 23.26237 Alpha virt. eigenvalues -- 47.78724 47.82619 289.69120 289.70577 289.70591 Alpha virt. eigenvalues -- 289.70649 289.78652 289.839981020.550401020.59757 Condensed to atoms (all electrons): 1 2 3 1 C 6.035459 0.049998 0.049998 2 Br 0.049998 34.904118 -0.021843 3 Br 0.049998 -0.021843 34.904118 Mulliken atomic charges: 1 1 C -0.135455 2 Br 0.067728 3 Br 0.067728 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.135455 2 Br 0.067728 3 Br 0.067728 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 Br 0.000000 0.000000 0.000000 3 Br 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 Br 0.000000 3 Br 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 796.1095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1357 Tot= 1.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6255 YY= -39.2403 ZZ= -45.7850 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5914 YY= 2.9766 ZZ= -3.5681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -12.8940 XYY= 0.0000 XXY= 0.0000 XXZ= -2.4167 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.6206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.4730 YYYY= -602.6441 ZZZZ= -96.8847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.8394 XXZZ= -22.6615 YYZZ= -122.0906 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.123126533003D+02 E-N=-1.301695564583D+04 KE= 5.179994909072D+03 Symmetry A1 KE= 2.231424179000D+03 Symmetry A2 KE= 3.764090339927D+02 Symmetry B1 KE= 3.752228939329D+02 Symmetry B2 KE= 2.196938802147D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Br(79) 0.00000 0.00000 0.00000 0.00000 3 Br(79) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Br(79) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Br(79) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002481189 -0.017319423 0.000000000 2 35 0.010038449 0.007399327 0.000000000 3 35 -0.007557260 0.009920097 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017319423 RMS 0.008280900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043384482 RMS 0.025194553 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.17771 R2 0.00000 0.17771 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.17771 0.17771 0.25000 RFO step: Lambda=-7.43080368D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18197283 RMS(Int)= 0.01049928 Iteration 2 RMS(Cart)= 0.00906585 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 -0.00332 0.00000 -0.01795 -0.01795 3.59143 R2 3.60938 -0.00332 0.00000 -0.01795 -0.01795 3.59143 A1 2.09440 -0.04338 0.00000 -0.16853 -0.16853 1.92587 Item Value Threshold Converged? Maximum Force 0.043384 0.000450 NO RMS Force 0.025195 0.000300 NO Maximum Displacement 0.187568 0.001800 NO RMS Displacement 0.185876 0.001200 NO Predicted change in Energy=-3.823323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460442 0.161584 0.000000 2 35 0 -1.850817 1.457256 0.000000 3 35 0 1.237781 1.014782 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.900502 0.000000 3 Br 1.900502 3.120132 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.999715 2 35 0 0.000000 1.560066 -0.085690 3 35 0 0.000000 -1.560066 -0.085690 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4659138 1.3155986 1.2720909 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 324.7062160243 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -5186.29443817 A.U. after 10 cycles Convg = 0.5354D-08 -V/T = 2.0012 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358077 -0.002499479 0.000000000 2 35 -0.003214328 0.001735875 0.000000000 3 35 0.003572405 0.000763604 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572405 RMS 0.001916767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003534985 RMS 0.003461387 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.50D-01 RLast= 1.70D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.18209 R2 0.00439 0.18209 A1 0.02083 0.02083 0.27263 Eigenvalues --- 0.17737 0.17771 0.28174 RFO step: Lambda=-1.01539061D-04. Quartic linear search produced a step of -0.07125. Iteration 1 RMS(Cart)= 0.01790645 RMS(Int)= 0.00002468 Iteration 2 RMS(Cart)= 0.00004241 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59143 0.00353 0.00128 0.01652 0.01780 3.60922 R2 3.59143 0.00353 0.00128 0.01652 0.01780 3.60922 A1 1.92587 0.00331 0.01201 -0.00485 0.00716 1.93302 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.021765 0.001800 NO RMS Displacement 0.017936 0.001200 NO Predicted change in Energy=-7.815477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460419 0.161742 0.000000 2 35 0 -1.862334 1.458825 0.000000 3 35 0 1.249276 1.013054 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.909919 0.000000 3 Br 1.909919 3.143379 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.999495 2 35 0 0.000000 1.571689 -0.085671 3 35 0 0.000000 -1.571689 -0.085671 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4828778 1.2962115 1.2539741 Standard basis: 6-311++G(d,p) (5D, 7F) There are 45 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 125 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 322.5931139063 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 45 15 19 39 NBsUse= 118 1.00D-06 NBFU= 45 15 19 39 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(ROB+HF-LYP) = -5186.29451310 A.U. after 9 cycles Convg = 0.2639D-08 -V/T = 2.0012 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032164 -0.000224511 0.000000000 2 35 -0.000024692 0.000118097 0.000000000 3 35 0.000056855 0.000106414 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224511 RMS 0.000094606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000252343 RMS 0.000166346 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.59D-01 RLast= 2.62D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.17756 R2 -0.00015 0.17756 A1 0.03906 0.03906 0.30341 Eigenvalues --- 0.15663 0.17771 0.32420 RFO step: Lambda=-3.96713884D-07. Quartic linear search produced a step of 0.01178. Iteration 1 RMS(Cart)= 0.00099245 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60922 0.00010 0.00021 0.00058 0.00079 3.61001 R2 3.60922 0.00010 0.00021 0.00058 0.00079 3.61001 A1 1.93302 -0.00025 0.00008 -0.00112 -0.00103 1.93199 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-2.071728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9099 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.9099 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.7541 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460419 0.161742 0.000000 2 35 0 -1.862334 1.458825 0.000000 3 35 0 1.249276 1.013054 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Br 1.909919 0.000000 3 Br 1.909919 3.143379 0.000000 Stoichiometry CBr2 Framework group C2V[C2(C),SGV(Br2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.999495 2 35 0 0.000000 1.571689 -0.085671 3 35 0 0.000000 -1.571689 -0.085671 --------------------------------------------------------------------- Rotational constants (GHZ): 38.4828778 1.2962115 1.2539741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.87097-482.87097 -62.52382 -62.52382 -56.34346 Alpha occ. eigenvalues -- -56.34346 -56.34133 -56.34133 -56.33985 -56.33985 Alpha occ. eigenvalues -- -10.32880 -8.73342 -8.73342 -6.56277 -6.56277 Alpha occ. eigenvalues -- -6.55509 -6.55509 -6.55052 -6.55052 -2.67461 Alpha occ. eigenvalues -- -2.67458 -2.67293 -2.67291 -2.66938 -2.66937 Alpha occ. eigenvalues -- -2.66326 -2.66326 -2.66287 -2.66287 -0.87286 Alpha occ. eigenvalues -- -0.80896 -0.59846 -0.43709 -0.38438 -0.38197 Alpha occ. eigenvalues -- -0.32903 -0.30970 -0.26797 Alpha virt. eigenvalues -- -0.14388 -0.05837 -0.01084 0.00119 0.03743 Alpha virt. eigenvalues -- 0.03849 0.04180 0.06470 0.06897 0.07146 Alpha virt. eigenvalues -- 0.09272 0.09490 0.10581 0.15462 0.15669 Alpha virt. eigenvalues -- 0.34744 0.36300 0.37508 0.38618 0.40495 Alpha virt. eigenvalues -- 0.40775 0.47511 0.49559 0.51086 0.51243 Alpha virt. eigenvalues -- 0.53278 0.57222 0.58133 0.59612 0.60878 Alpha virt. eigenvalues -- 0.62918 0.66707 0.69498 0.76741 0.80190 Alpha virt. eigenvalues -- 0.88831 0.89480 1.36644 1.39065 1.42755 Alpha virt. eigenvalues -- 1.64977 1.76798 1.94168 1.96115 1.96136 Alpha virt. eigenvalues -- 1.99505 2.07788 2.12739 2.64313 2.75025 Alpha virt. eigenvalues -- 2.85694 4.09098 4.09241 4.09825 4.10306 Alpha virt. eigenvalues -- 4.13976 4.18183 4.18840 4.18930 4.45112 Alpha virt. eigenvalues -- 4.46093 6.48321 6.55074 7.49408 7.50627 Alpha virt. eigenvalues -- 7.51144 7.52576 7.57535 7.60097 23.26171 Alpha virt. eigenvalues -- 47.78663 47.83233 289.69412 289.70668 289.70921 Alpha virt. eigenvalues -- 289.71532 289.79649 289.830941020.548371020.60586 Condensed to atoms (all electrons): 1 2 3 1 C 5.966756 0.078217 0.078217 2 Br 0.078217 34.914101 -0.053912 3 Br 0.078217 -0.053912 34.914101 Mulliken atomic charges: 1 1 C -0.123189 2 Br 0.061595 3 Br 0.061595 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.123189 2 Br 0.061595 3 Br 0.061595 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 Br 0.000000 0.000000 0.000000 3 Br 0.000000 0.000000 0.000000 Mulliken atomic spin densities: 1 1 C 0.000000 2 Br 0.000000 3 Br 0.000000 Sum of Mulliken spin densities= 0.00000 Electronic spatial extent (au): = 735.2721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1795 Tot= 1.1795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6142 YY= -40.0654 ZZ= -45.4849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7739 YY= 2.3228 ZZ= -3.0967 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -14.8226 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7559 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1781 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.4296 YYYY= -558.7110 ZZZZ= -106.3339 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.6104 XXZZ= -23.8124 YYZZ= -112.0396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.225931139063D+02 E-N=-1.303760607194D+04 KE= 5.180026597961D+03 Symmetry A1 KE= 2.231311118081D+03 Symmetry A2 KE= 3.764401174248D+02 Symmetry B1 KE= 3.751878618971D+02 Symmetry B2 KE= 2.197087500558D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 Br(79) 0.00000 0.00000 0.00000 0.00000 3 Br(79) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 Br(79) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 Br(79) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1Br2|PCUSER|13-Mar-2011|0||# opt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0,1| C,-0.4604192769,0.1617415206,0.|Br,-1.8623341916,1.4588252399,0.|Br,1. 2492760084,1.0130544094,0.||Version=IA32W-G03RevE.01|State=1-A1|HF=-51 86.2945131|RMSD=2.639e-009|RMSF=9.461e-005|Thermal=0.|Dipole=0.0658086 ,0.4593634,0.|PG=C02V [C2(C1),SGV(Br2)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 21:10:31 2011.