Entering Link 1 = C:\G03W\l1.exe PID= 1908. 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\Cl_Triplet_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 = 3 C -1.06132 -0.20047 0. Cl 0.57227 0.45448 0. Cl -2.44533 0.88679 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 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 -1.061321 -0.200472 0.000000 2 17 0 0.572275 0.454483 0.000000 3 17 0 -2.445326 0.886786 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 3.048409 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] 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 0.748000 2 17 0 0.000000 -1.524205 -0.132000 3 17 0 0.000000 1.524205 -0.132000 --------------------------------------------------------------------- Rotational constants (GHZ): 63.7151969 3.1104213 2.9656457 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 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. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 111.5043212382 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 3-B1. 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) = -958.418304115 A.U. after 14 cycles Convg = 0.8229D-08 -V/T = 2.0025 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.60244-101.60244 -10.30805 -9.51473 -9.51471 Alpha occ. eigenvalues -- -7.27935 -7.27935 -7.26974 -7.26974 -7.26905 Alpha occ. eigenvalues -- -7.26905 -0.91422 -0.86172 -0.59596 -0.47073 Alpha occ. eigenvalues -- -0.40463 -0.39980 -0.35523 -0.34680 -0.16442 Alpha occ. eigenvalues -- -0.10556 Alpha virt. eigenvalues -- -0.03023 0.01537 0.01637 0.05749 0.05872 Alpha virt. eigenvalues -- 0.06348 0.09162 0.09540 0.09599 0.09917 Alpha virt. eigenvalues -- 0.11061 0.12205 0.15181 0.18749 0.39557 Alpha virt. eigenvalues -- 0.40255 0.43271 0.43547 0.46207 0.46492 Alpha virt. eigenvalues -- 0.49839 0.50748 0.52130 0.65603 0.70626 Alpha virt. eigenvalues -- 0.80257 0.81226 0.82567 0.82589 0.84549 Alpha virt. eigenvalues -- 0.85833 0.86291 0.86772 0.90899 1.08989 Alpha virt. eigenvalues -- 1.12040 1.36965 1.43906 1.44801 1.76777 Alpha virt. eigenvalues -- 1.79816 2.20157 2.21655 2.23929 2.25698 Alpha virt. eigenvalues -- 2.32189 2.42068 2.65386 2.78872 3.04016 Alpha virt. eigenvalues -- 9.59994 9.67848 23.20601 25.74547 25.75889 Alpha virt. eigenvalues -- 25.78799 25.80174 26.04761 26.28689 215.57679 Alpha virt. eigenvalues -- 215.65291 Condensed to atoms (all electrons): 1 2 3 1 C 6.160327 0.141564 0.141564 2 Cl 0.141564 16.687579 -0.050870 3 Cl 0.141564 -0.050870 16.687579 Mulliken atomic charges: 1 1 C -0.443454 2 Cl 0.221727 3 Cl 0.221727 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.443454 2 Cl 0.221727 3 Cl 0.221727 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.082385 -0.241240 -0.241240 2 Cl -0.241240 0.413728 0.027560 3 Cl -0.241240 0.027560 0.413728 Mulliken atomic spin densities: 1 1 C 1.599905 2 Cl 0.200048 3 Cl 0.200048 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 364.7132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2690 Tot= 0.2690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7172 YY= -29.7082 ZZ= -30.7570 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9897 YY= 1.0193 ZZ= -0.0296 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.8984 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3676 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.9124 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4625 YYYY= -361.2126 ZZZZ= -58.4997 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1197 XXZZ= -16.4897 YYZZ= -70.7788 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.115043212382D+02 E-N=-2.498735876413D+03 KE= 9.560032064112D+02 Symmetry A1 KE= 4.478042610278D+02 Symmetry A2 KE= 4.598922787473D+01 Symmetry B1 KE= 4.696640269191D+01 Symmetry B2 KE= 4.152433148167D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.82934 466.16761 166.34019 155.49678 2 Cl(35) 0.07110 15.58636 5.56160 5.19905 3 Cl(35) 0.07110 15.58636 5.56160 5.19905 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.983080 -0.964279 -0.018801 2 Atom 0.008383 -0.572991 0.564608 3 Atom 0.008383 -0.572991 0.564608 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.604230 3 Atom 0.000000 0.000000 -0.604230 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9643 -129.397 -46.172 -43.162 0.0000 1.0000 0.0000 1 C(13) Bbb -0.0188 -2.523 -0.900 -0.842 0.0000 0.0000 1.0000 Bcc 0.9831 131.920 47.072 44.004 1.0000 0.0000 0.0000 Baa -0.8340 -43.651 -15.576 -14.560 0.0000 0.9180 -0.3966 2 Cl(35) Bbb 0.0084 0.439 0.157 0.146 1.0000 0.0000 0.0000 Bcc 0.8256 43.212 15.419 14.414 0.0000 0.3966 0.9180 Baa -0.8340 -43.651 -15.576 -14.560 0.0000 0.9180 0.3966 3 Cl(35) Bbb 0.0084 0.439 0.157 0.146 1.0000 0.0000 0.0000 Bcc 0.8256 43.212 15.419 14.414 0.0000 -0.3966 0.9180 --------------------------------------------------------------------------------- ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005022485 0.035058407 0.000000000 2 17 -0.019716681 -0.015064344 0.000000000 3 17 0.014694196 -0.019994063 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035058407 RMS 0.016618869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023906560 RMS 0.023320342 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 0.29539 R2 0.00000 0.29539 A1 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.29539 0.29539 RFO step: Lambda=-5.70652301D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07743471 RMS(Int)= 0.00285509 Iteration 2 RMS(Cart)= 0.00363128 RMS(Int)= 0.00000182 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 3.32592 -0.02391 0.00000 -0.07940 -0.07940 3.24652 R2 3.32592 -0.02391 0.00000 -0.07940 -0.07940 3.24652 A1 2.09440 0.02210 0.00000 0.08643 0.08643 2.18083 Item Value Threshold Converged? Maximum Force 0.023907 0.000450 NO RMS Force 0.023320 0.000300 NO Maximum Displacement 0.107359 0.001800 NO RMS Displacement 0.076696 0.001200 NO Predicted change in Energy=-2.910551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053182 -0.143660 0.000000 2 17 0 0.567547 0.426172 0.000000 3 17 0 -2.448737 0.858286 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.717984 0.000000 3 Cl 1.717984 3.047080 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] 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 0.674826 2 17 0 0.000000 1.523540 -0.119087 3 17 0 0.000000 -1.523540 -0.119087 --------------------------------------------------------------------- Rotational constants (GHZ): 78.2822234 3.1131365 2.9940681 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 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. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 113.0262745104 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -958.422374528 A.U. after 14 cycles Convg = 0.1097D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001984938 0.013855442 0.000000000 2 17 -0.008853437 -0.005801555 0.000000000 3 17 0.006868499 -0.008053887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013855442 RMS 0.006831268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010276537 RMS 0.009644167 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= 1.40D+00 RLast= 1.42D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.25227 R2 -0.04312 0.25227 A1 0.03443 0.03443 0.22368 Eigenvalues --- 0.16719 0.26564 0.29539 RFO step: Lambda=-1.31373674D-05. Quartic linear search produced a step of 0.61430. Iteration 1 RMS(Cart)= 0.04421581 RMS(Int)= 0.00087303 Iteration 2 RMS(Cart)= 0.00115863 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24652 -0.01028 -0.04877 -0.00291 -0.05168 3.19484 R2 3.24652 -0.01028 -0.04877 -0.00291 -0.05168 3.19484 A1 2.18083 0.00824 0.05310 -0.00572 0.04738 2.22821 Item Value Threshold Converged? Maximum Force 0.010277 0.000450 NO RMS Force 0.009644 0.000300 NO Maximum Displacement 0.060323 0.001800 NO RMS Displacement 0.044129 0.001200 NO Predicted change in Energy=-8.113025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048609 -0.111738 0.000000 2 17 0 0.559155 0.411085 0.000000 3 17 0 -2.444918 0.841450 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.690636 0.000000 3 Cl 1.690636 3.034744 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] 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 0.633710 2 17 0 0.000000 1.517372 -0.111831 3 17 0 0.000000 -1.517372 -0.111831 --------------------------------------------------------------------- Rotational constants (GHZ): 88.7697900 3.1384975 3.0313236 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 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. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.2467793520 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -958.423096139 A.U. after 14 cycles Convg = 0.3539D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016068 -0.000112158 0.000000000 2 17 0.001109440 -0.000101709 0.000000000 3 17 -0.001093372 0.000213867 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109440 RMS 0.000526544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001405135 RMS 0.001164751 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= 8.89D-01 RLast= 8.71D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.27202 R2 -0.02338 0.27202 A1 0.03272 0.03272 0.21553 Eigenvalues --- 0.18295 0.28122 0.29539 RFO step: Lambda=-1.36935445D-05. Quartic linear search produced a step of -0.02482. Iteration 1 RMS(Cart)= 0.00641944 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00000941 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 3.19484 0.00102 0.00128 0.00204 0.00332 3.19816 R2 3.19484 0.00102 0.00128 0.00204 0.00332 3.19816 A1 2.22821 0.00141 -0.00118 0.00675 0.00557 2.23378 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.007141 0.001800 NO RMS Displacement 0.006424 0.001200 NO Predicted change in Energy=-7.329372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048282 -0.109454 0.000000 2 17 0 0.562607 0.409426 0.000000 3 17 0 -2.448697 0.840826 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.692394 0.000000 3 Cl 1.692394 3.042048 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] 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 0.630768 2 17 0 0.000000 1.521024 -0.111312 3 17 0 0.000000 -1.521024 -0.111312 --------------------------------------------------------------------- Rotational constants (GHZ): 89.5997203 3.1234432 3.0182278 Standard basis: 6-311++G(d,p) (5D, 7F) There are 33 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 27 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. 82 basis functions, 142 primitive gaussians, 85 cartesian basis functions 21 alpha electrons 19 beta electrons nuclear repulsion energy 114.0594303257 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 82 RedAO= T NBF= 33 9 13 27 NBsUse= 82 1.00D-06 NBFU= 33 9 13 27 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) 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) = -958.423103584 A.U. after 10 cycles Convg = 0.4084D-08 -V/T = 2.0024 S**2 = 2.0000 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006573 0.000045880 0.000000000 2 17 -0.000004203 -0.000022809 0.000000000 3 17 -0.000002370 -0.000023072 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045880 RMS 0.000018927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065312 RMS 0.000038762 Search for a local minimum. Step number 4 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 4 Trust test= 1.02D+00 RLast= 7.29D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 A1 R1 0.27673 R2 -0.01866 0.27673 A1 0.03177 0.03177 0.20249 Eigenvalues --- 0.17745 0.28310 0.29539 RFO step: Lambda=-1.88257598D-08. Quartic linear search produced a step of 0.02045. Iteration 1 RMS(Cart)= 0.00029004 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19816 -0.00001 0.00007 -0.00015 -0.00009 3.19808 R2 3.19816 -0.00001 0.00007 -0.00015 -0.00009 3.19808 A1 2.23378 0.00007 0.00011 0.00024 0.00035 2.23413 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.235157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.9862 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048282 -0.109454 0.000000 2 17 0 0.562607 0.409426 0.000000 3 17 0 -2.448697 0.840826 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 Cl 1.692394 0.000000 3 Cl 1.692394 3.042048 0.000000 Stoichiometry CCl2(3) Framework group C2V[C2(C),SGV(Cl2)] 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 0.630768 2 17 0 0.000000 1.521024 -0.111312 3 17 0 0.000000 -1.521024 -0.111312 --------------------------------------------------------------------- Rotational constants (GHZ): 89.5997203 3.1234432 3.0182278 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) The electronic state is 3-B1. Alpha occ. eigenvalues -- -101.60279-101.60279 -10.28983 -9.51602 -9.51600 Alpha occ. eigenvalues -- -7.28038 -7.28038 -7.27105 -7.27105 -7.27034 Alpha occ. eigenvalues -- -7.27034 -0.92923 -0.87383 -0.59583 -0.48368 Alpha occ. eigenvalues -- -0.41150 -0.40869 -0.35821 -0.35211 -0.14625 Alpha occ. eigenvalues -- -0.09765 Alpha virt. eigenvalues -- -0.01623 0.01534 0.02476 0.05680 0.05790 Alpha virt. eigenvalues -- 0.07342 0.09088 0.09637 0.10226 0.11158 Alpha virt. eigenvalues -- 0.11445 0.12258 0.15721 0.19527 0.39168 Alpha virt. eigenvalues -- 0.41560 0.42957 0.43296 0.45813 0.46338 Alpha virt. eigenvalues -- 0.49645 0.51714 0.53109 0.64428 0.68687 Alpha virt. eigenvalues -- 0.80159 0.80566 0.82248 0.82480 0.85259 Alpha virt. eigenvalues -- 0.87137 0.87138 0.88892 0.92404 1.12596 Alpha virt. eigenvalues -- 1.16703 1.37609 1.43914 1.50785 1.81155 Alpha virt. eigenvalues -- 1.87616 2.19977 2.22900 2.24766 2.25955 Alpha virt. eigenvalues -- 2.33456 2.42822 2.67091 2.77984 3.12872 Alpha virt. eigenvalues -- 9.62824 9.71137 23.24426 25.74740 25.76883 Alpha virt. eigenvalues -- 25.79318 25.79881 26.05169 26.25014 215.60895 Alpha virt. eigenvalues -- 215.68713 Condensed to atoms (all electrons): 1 2 3 1 C 6.408010 0.081450 0.081450 2 Cl 0.081450 16.676836 -0.043740 3 Cl 0.081450 -0.043740 16.676836 Mulliken atomic charges: 1 1 C -0.570909 2 Cl 0.285455 3 Cl 0.285455 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.570909 2 Cl 0.285455 3 Cl 0.285455 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 C 2.217712 -0.305415 -0.305415 2 Cl -0.305415 0.465806 0.036169 3 Cl -0.305415 0.036169 0.465806 Mulliken atomic spin densities: 1 1 C 1.606881 2 Cl 0.196560 3 Cl 0.196560 Sum of Mulliken spin densities= 2.00000 Electronic spatial extent (au): = 359.0766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4087 Tot= 0.4087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4831 YY= -29.1189 ZZ= -31.0610 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9287 YY= 1.4354 ZZ= -0.5067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5617 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.9189 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.0271 YYYY= -353.8551 ZZZZ= -53.1399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.4651 XXZZ= -15.3483 YYZZ= -70.2647 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.140594303257D+02 E-N=-2.503920861077D+03 KE= 9.561660435163D+02 Symmetry A1 KE= 4.478984819617D+02 Symmetry A2 KE= 4.599525050586D+01 Symmetry B1 KE= 4.695965440307D+01 Symmetry B2 KE= 4.153126566457D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.74715 419.97214 149.85650 140.08763 2 Cl(35) 0.09526 20.88318 7.45164 6.96588 3 Cl(35) 0.09526 20.88318 7.45164 6.96588 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.906480 -0.970261 0.063782 2 Atom 0.113737 -0.572294 0.458557 3 Atom 0.113737 -0.572294 0.458557 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.580114 3 Atom 0.000000 0.000000 0.580114 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9703 -130.200 -46.459 -43.430 0.0000 1.0000 0.0000 1 C(13) Bbb 0.0638 8.559 3.054 2.855 0.0000 0.0000 1.0000 Bcc 0.9065 121.641 43.404 40.575 1.0000 0.0000 0.0000 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 0.4098 2 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 0.0000 0.0000 Bcc 0.7191 37.638 13.430 12.555 0.0000 -0.4098 0.9122 Baa -0.8329 -43.591 -15.554 -14.540 0.0000 0.9122 -0.4098 3 Cl(35) Bbb 0.1137 5.953 2.124 1.986 1.0000 0.0000 0.0000 Bcc 0.7191 37.638 13.430 12.555 0.0000 0.4098 0.9122 --------------------------------------------------------------------------------- 1|1|UNPC-UNK|FOpt|ROB3LYP|6-311++G(d,p)|C1Cl2(3)|PCUSER|13-Mar-2011|0| |# opt rob3lyp/6-311++g(d,p) geom=connectivity||Title Card Required||0 ,3|C,-1.0482815626,-0.1094544413,0.|Cl,0.5626067226,0.4094255161,0.|Cl ,-2.4486971402,0.8408264053,0.||Version=IA32W-G03RevE.01|State=3-B1|HF =-958.4231036|RMSD=4.084e-009|RMSF=1.893e-005|Thermal=0.|Dipole=0.0228 019,0.1591641,0.|PG=C02V [C2(C1),SGV(Cl2)]||@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 13 20:44:54 2011.