Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2204. 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 18-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\eo1013\1stYearLab\EOpoku_cl2_optf_pop.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 Cl 1.27218 -0.59685 -1.48672 Cl -0.70782 -0.59685 -1.48672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.98 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 17 0 1.272178 -0.596846 -1.486719 2 17 0 -0.707822 -0.596846 -1.486719 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.990000 2 17 0 0.000000 0.000000 -0.990000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.3728505 7.3728505 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 77.2384915568 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.348532926 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60009-101.60009 -9.51656 -9.51656 -7.28404 Alpha occ. eigenvalues -- -7.28398 -7.26865 -7.26865 -7.26863 -7.26863 Alpha occ. eigenvalues -- -0.94906 -0.77075 -0.47972 -0.41386 -0.41386 Alpha occ. eigenvalues -- -0.30851 -0.30851 Alpha virt. eigenvalues -- -0.12225 0.31380 0.37177 0.38131 0.40764 Alpha virt. eigenvalues -- 0.40764 0.45520 0.45520 0.51889 0.69387 Alpha virt. eigenvalues -- 0.69387 0.77657 0.81340 0.81340 0.84564 Alpha virt. eigenvalues -- 0.84564 0.96078 0.96078 1.29033 4.09791 Alpha virt. eigenvalues -- 4.23654 Condensed to atoms (all electrons): 1 2 1 Cl 16.990086 0.009914 2 Cl 0.009914 16.990086 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 173.3557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2678 YY= -25.2678 ZZ= -22.5746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8977 YY= -0.8977 ZZ= 1.7954 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.5216 YYYY= -27.5216 ZZZZ= -148.5030 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1739 XXZZ= -33.9580 YYZZ= -33.9580 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.723849155682D+01 E-N=-2.341566693905D+03 KE= 9.177511549515D+02 Symmetry AG KE= 3.690882623771D+02 Symmetry B1G KE= 3.354525539146D-35 Symmetry B2G KE= 4.633538367314D+01 Symmetry B3G KE= 4.633538367314D+01 Symmetry AU KE= 9.247751047227D-35 Symmetry B1U KE= 3.649823379240D+02 Symmetry B2U KE= 4.550489365203D+01 Symmetry B3U KE= 4.550489365203D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.024324693 0.000000000 0.000000000 2 17 -0.024324693 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024324693 RMS 0.014043868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024324693 RMS 0.024324693 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.36987 ITU= 0 Eigenvalues --- 0.36987 RFO step: Lambda=-1.59286625D-03 EMin= 3.69870028D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04630383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74166 0.02432 0.00000 0.06548 0.06548 3.80714 Item Value Threshold Converged? Maximum Force 0.024325 0.000450 NO RMS Force 0.024325 0.000300 NO Maximum Displacement 0.032742 0.001800 NO RMS Displacement 0.046304 0.001200 NO Predicted change in Energy=-7.998483D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.289504 -0.596846 -1.486719 2 17 0 -0.725148 -0.596846 -1.486719 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.007326 2 17 0 0.000000 0.000000 -1.007326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.1214030 7.1214030 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.9099757377 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\1stYearLab\EOpoku_cl2_optf_pop.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: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349635726 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.009760023 0.000000000 0.000000000 2 17 -0.009760023 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.009760023 RMS 0.005634952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009760023 RMS 0.009760023 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-03 DEPred=-8.00D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 5.0454D-01 1.9645D-01 Trust test= 1.38D+00 RLast= 6.55D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.22242 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22242 RFO step: Lambda= 0.00000000D+00 EMin= 2.22417386D-01 Quartic linear search produced a step of 0.78159. Iteration 1 RMS(Cart)= 0.03619051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80714 0.00976 0.05118 0.00000 0.05118 3.85832 Item Value Threshold Converged? Maximum Force 0.009760 0.000450 NO RMS Force 0.009760 0.000300 NO Maximum Displacement 0.025591 0.001800 NO RMS Displacement 0.036191 0.001200 NO Predicted change in Energy=-2.082170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.303046 -0.596846 -1.486719 2 17 0 -0.738690 -0.596846 -1.486719 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020868 2 17 0 0.000000 0.000000 -1.020868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337236 6.9337236 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9030208650 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\1stYearLab\EOpoku_cl2_optf_pop.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: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 ints in memory in symmetry-blocked form, NReq=1164811. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349878859 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043481 0.000000000 0.000000000 2 17 0.000043481 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043481 RMS 0.000025104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043481 RMS 0.000043481 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.43D-04 DEPred=-2.08D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 5.0454D-01 1.5354D-01 Trust test= 1.17D+00 RLast= 5.12D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.19155 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.19155 RFO step: Lambda= 0.00000000D+00 EMin= 1.91545374D-01 Quartic linear search produced a step of -0.00474. Iteration 1 RMS(Cart)= 0.00017167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85832 -0.00004 -0.00024 0.00000 -0.00024 3.85808 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-4.911373D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.303046 -0.596846 -1.486719 2 17 0 -0.738690 -0.596846 -1.486719 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020868 2 17 0 0.000000 0.000000 -1.020868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337236 6.9337236 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14206 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40835 0.45496 0.45496 0.50905 0.71414 Alpha virt. eigenvalues -- 0.71414 0.75445 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84256 0.93825 0.93825 1.25626 4.11829 Alpha virt. eigenvalues -- 4.21376 Condensed to atoms (all electrons): 1 2 1 Cl 16.962845 0.037155 2 Cl 0.037155 16.962845 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7033 YYYY= -27.7033 ZZZZ= -156.0049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4800 YYZZ= -35.4800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490302086500D+01 E-N=-2.336802075737D+03 KE= 9.176459995109D+02 Symmetry AG KE= 3.690118622309D+02 Symmetry B1G KE= 2.575057987467D-35 Symmetry B2G KE= 4.631630462967D+01 Symmetry B3G KE= 4.631630462967D+01 Symmetry AU KE= 7.056580265152D-35 Symmetry B1U KE= 3.649882833066D+02 Symmetry B2U KE= 4.550662235708D+01 Symmetry B3U KE= 4.550662235707D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|Cl2|EO1013|18-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|Cl,1.3030459773,-0.59684591,-1.486 71949|Cl,-0.7386902773,-0.59684591,-1.48671949||Version=EM64W-G09RevD. 01|State=1-SGG|HF=-920.3498789|RMSD=4.568e-009|RMSF=2.510e-005|Dipole= 0.,0.,0.|Quadrupole=1.4765236,-0.7382618,-0.7382618,0.,0.,0.|PG=D*H [C *(Cl1.Cl1)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 11:32:11 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\1stYearLab\EOpoku_cl2_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,1.3030459773,-0.59684591,-1.48671949 Cl,0,-0.7386902773,-0.59684591,-1.48671949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.303046 -0.596846 -1.486719 2 17 0 -0.738690 -0.596846 -1.486719 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020868 2 17 0 0.000000 0.000000 -1.020868 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337236 6.9337236 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9030208650 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\1stYearLab\EOpoku_cl2_optf_pop.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: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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(RB3LYP) = -920.349878859 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14206 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40835 0.45496 0.45496 0.50905 0.71414 Alpha virt. eigenvalues -- 0.71414 0.75445 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84256 0.93825 0.93825 1.25626 4.11829 Alpha virt. eigenvalues -- 4.21376 Condensed to atoms (all electrons): 1 2 1 Cl 16.962845 0.037155 2 Cl 0.037155 16.962845 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 APT charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7033 YYYY= -27.7033 ZZZZ= -156.0049 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4800 YYZZ= -35.4800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490302086500D+01 E-N=-2.336802075756D+03 KE= 9.176459995246D+02 Symmetry AG KE= 3.690118622429D+02 Symmetry B1G KE= 2.575058094177D-35 Symmetry B2G KE= 4.631630462538D+01 Symmetry B3G KE= 4.631630462539D+01 Symmetry AU KE= 7.056580028307D-35 Symmetry B1U KE= 3.649882833080D+02 Symmetry B2U KE= 4.550662236153D+01 Symmetry B3U KE= 4.550662236153D+01 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.864 Approx polarizability: 13.736 0.000 13.736 0.000 0.000 58.370 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0047 0.0048 0.0068 10.4002 10.4002 520.3244 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.3244 Red. masses -- 34.9689 Frc consts -- 5.5780 IR Inten -- 0.0000 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 260.28456 260.28456 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33277 Rotational constant (GHZ): 6.933724 Zero-point vibrational energy 3112.2 (Joules/Mol) 0.74384 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.63 (Kelvin) Zero-point correction= 0.001185 (Hartree/Particle) Thermal correction to Energy= 0.003755 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346124 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.119 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319393D+10 9.504326 21.884519 Total V=0 0.112089D+11 10.049564 23.139977 Vib (Bot) 0.310125D+00 -0.508463 -1.170778 Vib (Bot) 1 0.310125D+00 -0.508463 -1.170778 Vib (V=0) 0.108837D+01 0.036776 0.084680 Vib (V=0) 1 0.108837D+01 0.036776 0.084680 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447988D+03 2.651266 6.104766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000043483 0.000000000 0.000000000 2 17 0.000043483 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043483 RMS 0.000025105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043483 RMS 0.000043483 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.17914 ITU= 0 Eigenvalues --- 0.17914 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85832 -0.00004 0.00000 -0.00024 -0.00024 3.85808 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.277305D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|Cl2|EO1013|18-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|Cl,1.3030459773,-0.59684591,-1.48 671949|Cl,-0.7386902773,-0.59684591,-1.48671949||Version=EM64W-G09RevD .01|State=1-SGG|HF=-920.3498789|RMSD=1.424e-010|RMSF=2.510e-005|ZeroPo int=0.0011854|Thermal=0.0037554|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.8640009,0.,10.702 5513,0.,0.,10.7025513|PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17913943,0.,0.00 007157,0.,0.,0.00007157,-0.17913943,0.,0.,0.17913943,0.,-0.00007157,0. ,0.,0.00007157,0.,0.,-0.00007157,0.,0.,0.00007157||0.00004348,0.,0.,-0 .00004348,0.,0.|||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 11:32:17 2016.