Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3160. 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 01-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------ AlCl3 optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.59016 0.31148 0. Cl -1.71016 -1.62842 0. Cl 1.64984 0.31148 0. Cl -1.71016 2.25137 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.24 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 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 13 0 -0.590164 0.311475 0.000000 2 17 0 -1.710164 -1.628422 0.000000 3 17 0 1.649836 0.311475 0.000000 4 17 0 -1.710164 2.251372 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Cl 2.240000 3.879794 3.879794 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.240000 0.000000 3 17 0 1.939897 -1.120000 0.000000 4 17 0 -1.939897 -1.120000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.9202091 0.9601045 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 274.8798444142 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 76 RedAO= T EigKep= 1.95D-02 NBF= 34 7 22 13 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 34 7 22 13 ExpMin= 5.57D-02 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=5463247. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -1623.21435000 A.U. after 12 cycles NFock= 12 Conv=0.18D-09 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.56343-101.56343-101.56343 -56.19675 -9.47949 Alpha occ. eigenvalues -- -9.47949 -9.47948 -7.24071 -7.24071 -7.24070 Alpha occ. eigenvalues -- -7.23536 -7.23534 -7.23534 -7.23466 -7.23466 Alpha occ. eigenvalues -- -7.23466 -4.26927 -2.82629 -2.82098 -2.82098 Alpha occ. eigenvalues -- -0.83493 -0.82481 -0.82481 -0.46681 -0.40049 Alpha occ. eigenvalues -- -0.40049 -0.36281 -0.35040 -0.35040 -0.34567 Alpha occ. eigenvalues -- -0.34567 -0.33386 Alpha virt. eigenvalues -- -0.11200 -0.07892 0.02657 0.02657 0.07969 Alpha virt. eigenvalues -- 0.14492 0.15428 0.15428 0.33872 0.33872 Alpha virt. eigenvalues -- 0.35213 0.35213 0.35375 0.45072 0.45072 Alpha virt. eigenvalues -- 0.47049 0.47049 0.49880 0.51070 0.52373 Alpha virt. eigenvalues -- 0.55172 0.55172 0.57828 0.62042 0.62042 Alpha virt. eigenvalues -- 0.83531 0.85145 0.85145 0.85210 0.85256 Alpha virt. eigenvalues -- 0.85256 0.85564 0.87137 0.90995 0.90995 Alpha virt. eigenvalues -- 0.94933 0.94933 1.08468 1.17788 1.17788 Alpha virt. eigenvalues -- 2.02163 4.23419 4.23419 4.24235 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.223421 0.337709 0.337709 0.337709 2 Cl 0.337709 16.942585 -0.012905 -0.012905 3 Cl 0.337709 -0.012905 16.942585 -0.012905 4 Cl 0.337709 -0.012905 -0.012905 16.942585 Mulliken charges: 1 1 Al 0.763450 2 Cl -0.254483 3 Cl -0.254483 4 Cl -0.254483 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.763450 2 Cl -0.254483 3 Cl -0.254483 4 Cl -0.254483 Electronic spatial extent (au): = 1031.7022 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= -55.6951 YY= -55.6951 ZZ= -47.1561 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8463 YY= -2.8463 ZZ= 5.6926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.6670 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.6670 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.2921 YYYY= -639.2921 ZZZZ= -56.2192 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -213.0974 XXZZ= -118.3240 YYZZ= -118.3240 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.748798444142D+02 E-N=-4.408445754198D+03 KE= 1.617548455231D+03 Symmetry A1 KE= 9.817459484982D+02 Symmetry A2 KE= 4.562816777839D+01 Symmetry B1 KE= 4.797270733821D+02 Symmetry B2 KE= 1.104472655725D+02 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 13 0.000000000 0.000000000 0.000000000 2 17 0.019557177 0.033874024 0.000000000 3 17 -0.039114353 0.000000000 0.000000000 4 17 0.019557177 -0.033874024 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039114353 RMS 0.019557177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039114353 RMS 0.025606355 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 R2 R3 A1 A2 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.17088 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00902 ITU= 0 Eigenvalues --- 0.00902 0.17088 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.36006493D-02 EMin= 9.01551639D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03911 0.00000 -0.17321 -0.17321 4.05978 R2 4.23299 -0.03911 0.00000 -0.17321 -0.17321 4.05978 R3 4.23299 -0.03911 0.00000 -0.17321 -0.17321 4.05978 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039114 0.000015 NO RMS Force 0.025606 0.000010 NO Maximum Displacement 0.173205 0.000060 NO RMS Displacement 0.113389 0.000040 NO Predicted change in Energy=-1.263495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.590164 0.311475 0.000000 2 17 0 -1.664336 -1.549045 0.000000 3 17 0 1.558180 0.311475 0.000000 4 17 0 -1.664336 2.171996 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.148344 0.000000 3 Cl 2.148344 3.721041 0.000000 4 Cl 2.148344 3.721041 3.721041 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.148344 0.000000 3 17 0 1.860520 -1.074172 0.000000 4 17 0 -1.860520 -1.074172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0875504 2.0875504 1.0437752 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 286.6072208872 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 76 RedAO= T EigKep= 1.93D-02 NBF= 34 7 22 13 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 34 7 22 13 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl3_opt.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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 5.57D-02 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=5463247. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -1623.22983784 A.U. after 11 cycles NFock= 11 Conv=0.19D-09 -V/T= 2.0033 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 13 0.000000000 0.000000000 0.000000000 2 17 0.009505848 0.016464612 0.000000000 3 17 -0.019011697 0.000000000 0.000000000 4 17 0.009505848 -0.016464612 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019011697 RMS 0.009505848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019011697 RMS 0.012446077 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= -1.55D-02 DEPred=-1.26D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.23D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15261 R2 -0.01827 0.15261 R3 -0.01827 -0.01827 0.15261 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.11606 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 9.01551639D-03 Quartic linear search produced a step of 0.67374. Iteration 1 RMS(Cart)= 0.07639494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.60D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05978 -0.01901 -0.11670 0.00000 -0.11670 3.94309 R2 4.05978 -0.01901 -0.11670 0.00000 -0.11670 3.94309 R3 4.05978 -0.01901 -0.11670 0.00000 -0.11670 3.94309 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.019012 0.000015 NO RMS Force 0.012446 0.000010 NO Maximum Displacement 0.116695 0.000060 NO RMS Displacement 0.076395 0.000040 NO Predicted change in Energy=-4.284948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.590164 0.311475 0.000000 2 17 0 -1.633460 -1.495566 0.000000 3 17 0 1.496427 0.311475 0.000000 4 17 0 -1.633460 2.118517 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086591 0.000000 3 Cl 2.086591 3.614082 0.000000 4 Cl 2.086591 3.614082 3.614082 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.086591 0.000000 3 17 0 1.807041 -1.043296 0.000000 4 17 0 -1.807041 -1.043296 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2129405 2.2129405 1.1064702 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 295.0893298778 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 76 RedAO= T EigKep= 1.91D-02 NBF= 34 7 22 13 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 34 7 22 13 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl3_opt.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 (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 5.57D-02 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=5463247. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -1623.23327154 A.U. after 10 cycles NFock= 10 Conv=0.47D-09 -V/T= 2.0032 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 13 0.000000000 0.000000000 0.000000000 2 17 -0.000144043 -0.000249489 0.000000000 3 17 0.000288085 0.000000000 0.000000000 4 17 -0.000144043 0.000249489 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288085 RMS 0.000144043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288085 RMS 0.000188596 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 1 2 3 DE= -3.43D-03 DEPred=-4.28D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0637D-01 Trust test= 8.01D-01 RLast= 2.02D-01 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16905 R2 -0.00183 0.16905 R3 -0.00183 -0.00183 0.16905 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00902 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.16539 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 9.01551639D-03 Quartic linear search produced a step of -0.01309. Iteration 1 RMS(Cart)= 0.00100026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.98D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94309 0.00029 0.00153 0.00000 0.00153 3.94461 R2 3.94309 0.00029 0.00153 0.00000 0.00153 3.94461 R3 3.94309 0.00029 0.00153 0.00000 0.00153 3.94461 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000288 0.000015 NO RMS Force 0.000189 0.000010 NO Maximum Displacement 0.001528 0.000060 NO RMS Displacement 0.001000 0.000040 NO Predicted change in Energy=-7.413620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.590164 0.311475 0.000000 2 17 0 -1.633864 -1.496266 0.000000 3 17 0 1.497236 0.311475 0.000000 4 17 0 -1.633864 2.119217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087400 0.000000 3 Cl 2.087400 3.615483 0.000000 4 Cl 2.087400 3.615483 3.615483 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.087400 0.000000 3 17 0 1.807741 -1.043700 0.000000 4 17 0 -1.807741 -1.043700 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2112265 2.2112265 1.1056132 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 76 basis functions, 208 primitive gaussians, 76 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 294.9750288740 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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= 76 RedAO= T EigKep= 1.91D-02 NBF= 34 7 22 13 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 34 7 22 13 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\AlCl3_opt.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 (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=5463247. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1623.23327220 A.U. after 7 cycles NFock= 7 Conv=0.39D-09 -V/T= 2.0032 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 13 0.000000000 0.000000000 0.000000000 2 17 0.000000263 0.000000456 0.000000000 3 17 -0.000000527 0.000000000 0.000000000 4 17 0.000000263 -0.000000456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000527 RMS 0.000000263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000345 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.59D-07 DEPred=-7.41D-07 R= 8.88D-01 Trust test= 8.88D-01 RLast= 2.65D-03 DXMaxT set to 6.06D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17688 R2 0.00600 0.17688 R3 0.00600 0.00600 0.17688 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00902 ITU= 0 1 1 0 Eigenvalues --- 0.00902 0.17088 0.17088 0.18889 0.25000 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99817 0.00183 Iteration 1 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.45D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94461 0.00000 0.00000 0.00000 0.00000 3.94461 R2 3.94461 0.00000 0.00000 0.00000 0.00000 3.94461 R3 3.94461 0.00000 0.00000 0.00000 0.00000 3.94461 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000003 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-2.203236D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0874 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0874 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0874 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.590164 0.311475 0.000000 2 17 0 -1.633864 -1.496266 0.000000 3 17 0 1.497236 0.311475 0.000000 4 17 0 -1.633864 2.119217 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087400 0.000000 3 Cl 2.087400 3.615483 0.000000 4 Cl 2.087400 3.615483 3.615483 0.000000 Stoichiometry AlCl3 Framework group D3H[O(Al),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 2.087400 0.000000 3 17 0 1.807741 -1.043700 0.000000 4 17 0 -1.807741 -1.043700 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2112265 2.2112265 1.1056132 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A1') (A2") (E') (E') (A1') (A2") (E') (E') (E') (E') (A1') (E") (E") (E') (E') (E") (E") (A2') (A2") (A1') (A1') (E') (E') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -101.55800-101.55799-101.55799 -56.15748 -9.47660 Alpha occ. eigenvalues -- -9.47660 -9.47658 -7.23697 -7.23697 -7.23694 Alpha occ. eigenvalues -- -7.23268 -7.23265 -7.23265 -7.23183 -7.23183 Alpha occ. eigenvalues -- -7.23182 -4.23856 -2.79479 -2.79028 -2.79028 Alpha occ. eigenvalues -- -0.84827 -0.83207 -0.83207 -0.47234 -0.40830 Alpha occ. eigenvalues -- -0.40830 -0.37323 -0.35650 -0.35650 -0.35021 Alpha occ. eigenvalues -- -0.35021 -0.33326 Alpha virt. eigenvalues -- -0.06560 -0.05443 0.05244 0.05244 0.09225 Alpha virt. eigenvalues -- 0.14347 0.17337 0.17337 0.32922 0.32922 Alpha virt. eigenvalues -- 0.34550 0.36455 0.36455 0.44035 0.44035 Alpha virt. eigenvalues -- 0.45523 0.45523 0.51236 0.53152 0.53585 Alpha virt. eigenvalues -- 0.57000 0.60854 0.60854 0.62574 0.62574 Alpha virt. eigenvalues -- 0.83307 0.84802 0.84802 0.84886 0.85052 Alpha virt. eigenvalues -- 0.85052 0.85969 0.89017 0.95693 0.95693 Alpha virt. eigenvalues -- 1.01218 1.01218 1.16130 1.27957 1.27957 Alpha virt. eigenvalues -- 2.05919 4.23559 4.24407 4.24407 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257576 0.388706 0.388706 0.388706 2 Cl 0.388706 16.843273 -0.019939 -0.019939 3 Cl 0.388706 -0.019939 16.843273 -0.019939 4 Cl 0.388706 -0.019939 -0.019939 16.843273 Mulliken charges: 1 1 Al 0.576305 2 Cl -0.192102 3 Cl -0.192102 4 Cl -0.192102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.576305 2 Cl -0.192102 3 Cl -0.192102 4 Cl -0.192102 Electronic spatial extent (au): = 908.2729 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= -53.8353 YY= -53.8353 ZZ= -46.6234 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4040 YY= -2.4040 ZZ= 4.8079 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6888 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6888 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.5682 YYYY= -555.5682 ZZZZ= -54.7466 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.1894 XXZZ= -103.8318 YYZZ= -103.8318 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.949750288740D+02 E-N=-4.449425021152D+03 KE= 1.618090039735D+03 Symmetry A1 KE= 9.821159982507D+02 Symmetry A2 KE= 4.563414518348D+01 Symmetry B1 KE= 4.799554002544D+02 Symmetry B2 KE= 1.103844960464D+02 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|Al1Cl3|CKL211|01 -Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultraf ine scf=conver=9||AlCl3 optimisation||0,1|Al,-0.5901639353,0.311475407 3,0.|Cl,-1.6338638969,-1.4962659548,0.|Cl,1.4972359886,0.3114754078,0. |Cl,-1.6338638976,2.1192167691,0.||Version=EM64W-G09RevD.01|State=1-A1 '|HF=-1623.2332722|RMSD=3.891e-010|RMSF=2.634e-007|Dipole=0.,0.,0.|Qua drupole=-1.7872818,-1.7872818,3.5745636,0.,0.,0.|PG=D03H [O(Al1),3C2(C l1)]||@ WE LOSE BECAUSE WE WIN GAMBLERS, RECOLLECTING WHICH, TOSS THEIR DICE AGAIN.... EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 01 16:56:47 2014.