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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\AlF4-optinput.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- AlF4-optimisation ----------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al -0.62284 -0.95156 0. F -0.01283 -0.08889 1.49419 F -2.45284 -0.95153 0. F -0.01283 -0.08889 -1.49419 F -0.01286 -2.67691 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.83 estimate D2E/DX2 ! ! R2 R(1,3) 1.83 estimate D2E/DX2 ! ! R3 R(1,4) 1.83 estimate D2E/DX2 ! ! R4 R(1,5) 1.83 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.622837 -0.951557 0.000000 2 9 0 -0.012827 -0.088895 1.494189 3 9 0 -2.452837 -0.951535 0.000000 4 9 0 -0.012827 -0.088895 -1.494189 5 9 0 -0.012858 -2.676905 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 F 1.830000 0.000000 3 F 1.830000 2.988377 0.000000 4 F 1.830000 2.988378 2.988377 0.000000 5 F 1.830000 2.988377 2.988378 2.988377 0.000000 Stoichiometry AlF4(1-) Framework group TD[O(Al),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 9 0 -1.056551 1.056551 1.056551 3 9 0 1.056551 -1.056551 1.056551 4 9 0 -1.056551 -1.056551 -1.056551 5 9 0 1.056551 1.056551 -1.056551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9787164 2.9787164 2.9787164 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions, 134 primitive gaussians, 49 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 221.3906776237 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 13 12 12 12 NBsUse= 49 1.00D-06 NBFU= 13 12 12 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1683372. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -642.065071820 A.U. after 10 cycles Convg = 0.4350D-08 -V/T = 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.93818 -24.44309 -24.44304 -24.44304 -24.44304 Alpha occ. eigenvalues -- -4.02222 -2.57540 -2.57540 -2.57540 -0.92038 Alpha occ. eigenvalues -- -0.90881 -0.90881 -0.90881 -0.27107 -0.21487 Alpha occ. eigenvalues -- -0.21487 -0.21487 -0.17637 -0.17637 -0.17637 Alpha occ. eigenvalues -- -0.17148 -0.17148 -0.15922 -0.15922 -0.15922 Alpha virt. eigenvalues -- 0.16729 0.24525 0.24525 0.24525 0.36533 Alpha virt. eigenvalues -- 0.44051 0.44051 0.44051 1.33070 1.33070 Alpha virt. eigenvalues -- 1.41918 1.41918 1.41918 1.44473 1.44473 Alpha virt. eigenvalues -- 1.44473 1.52556 1.52556 1.52556 1.57459 Alpha virt. eigenvalues -- 1.92130 1.92130 1.92130 2.21252 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 10.949369 0.190567 0.190567 0.190567 0.190567 2 F 0.190567 9.391652 -0.003376 -0.003376 -0.003376 3 F 0.190567 -0.003376 9.391652 -0.003376 -0.003376 4 F 0.190567 -0.003376 -0.003376 9.391652 -0.003376 5 F 0.190567 -0.003376 -0.003376 -0.003376 9.391652 Mulliken atomic charges: 1 1 Al 1.288362 2 F -0.572090 3 F -0.572090 4 F -0.572090 5 F -0.572090 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.288362 2 F -0.572090 3 F -0.572090 4 F -0.572090 5 F -0.572090 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 523.0606 Charge= -1.0000 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= -41.4860 YY= -41.4860 ZZ= -41.4860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 13.4566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.4442 YYYY= -182.4442 ZZZZ= -182.4442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.6432 XXZZ= -69.6432 YYZZ= -69.6432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.213906776237D+02 E-N=-1.987931454737D+03 KE= 6.390246759826D+02 Symmetry A KE= 2.795202635319D+02 Symmetry B1 KE= 1.198348041502D+02 Symmetry B2 KE= 1.198348041502D+02 Symmetry B3 KE= 1.198348041502D+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 9 -0.013185940 -0.018647243 -0.032298261 3 9 0.039557128 -0.000000490 0.000000000 4 9 -0.013185940 -0.018647247 0.032298258 5 9 -0.013185247 0.037294981 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.039557128 RMS 0.020427213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039557128 RMS 0.021144174 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.23889 R2 0.00000 0.23889 R3 0.00000 0.00000 0.23889 R4 0.00000 0.00000 0.00000 0.23889 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02752 D2 0.00000 0.02752 D3 0.00000 0.00000 0.02752 D4 0.00000 0.00000 0.00000 0.02752 ITU= 0 Eigenvalues --- 0.09598 0.10491 0.14618 0.23889 0.23889 Eigenvalues --- 0.23889 0.23889 0.25000 0.25000 RFO step: Lambda=-2.38245294D-02 EMin= 9.59773657D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45820 -0.03956 0.00000 -0.15000 -0.15000 3.30820 R2 3.45820 -0.03956 0.00000 -0.15000 -0.15000 3.30820 R3 3.45820 -0.03956 0.00000 -0.15000 -0.15000 3.30820 R4 3.45820 -0.03956 0.00000 -0.15000 -0.15000 3.30820 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.039557 0.000450 NO RMS Force 0.021144 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-1.298420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.622837 -0.951557 0.000000 2 9 0 -0.039286 -0.126313 1.429378 3 9 0 -2.373461 -0.951536 0.000000 4 9 0 -0.039286 -0.126313 -1.429378 5 9 0 -0.039317 -2.602068 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 F 1.750623 0.000000 3 F 1.750623 2.858756 0.000000 4 F 1.750623 2.858756 2.858756 0.000000 5 F 1.750623 2.858756 2.858756 2.858756 0.000000 Stoichiometry AlF4(1-) Framework group TD[O(Al),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 9 0 1.010723 1.010723 1.010723 3 9 0 -1.010723 -1.010723 1.010723 4 9 0 -1.010723 1.010723 -1.010723 5 9 0 1.010723 -1.010723 -1.010723 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2549616 3.2549616 3.2549616 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions, 134 primitive gaussians, 49 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 231.4289499220 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 13 12 12 12 NBsUse= 49 1.00D-06 NBFU= 13 12 12 12 Initial guess read from the read-write file. 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) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1683372. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -642.080900581 A.U. after 12 cycles Convg = 0.1167D-08 -V/T = 2.0042 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 9 -0.003759235 -0.005316221 -0.009208048 3 9 0.011277509 -0.000000140 0.000000000 4 9 -0.003759236 -0.005316223 0.009208047 5 9 -0.003759038 0.010632584 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.011277509 RMS 0.005823680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011277509 RMS 0.006028082 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-02 DEPred=-1.30D-02 R= 1.22D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.22D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22630 R2 -0.01259 0.22630 R3 -0.01259 -0.01259 0.22630 R4 -0.01259 -0.01259 -0.01259 0.22630 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02752 D2 0.00000 0.02752 D3 0.00000 0.00000 0.02752 D4 0.00000 0.00000 0.00000 0.02752 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09598 0.10491 0.14618 0.18853 0.23889 Eigenvalues --- 0.23889 0.23889 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 9.59773657D-02 Quartic linear search produced a step of 0.31083. Iteration 1 RMS(Cart)= 0.02492204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.85D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30820 -0.01128 -0.04662 0.00000 -0.04662 3.26157 R2 3.30820 -0.01128 -0.04662 0.00000 -0.04662 3.26157 R3 3.30820 -0.01128 -0.04662 0.00000 -0.04662 3.26157 R4 3.30820 -0.01128 -0.04662 0.00000 -0.04662 3.26157 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.011278 0.000450 NO RMS Force 0.006028 0.000300 NO Maximum Displacement 0.046625 0.001800 NO RMS Displacement 0.024922 0.001200 NO Predicted change in Energy=-1.283563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.622837 -0.951557 0.000000 2 9 0 -0.047510 -0.137943 1.409233 3 9 0 -2.348788 -0.951536 0.000000 4 9 0 -0.047510 -0.137943 -1.409233 5 9 0 -0.047541 -2.578806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 F 1.725951 0.000000 3 F 1.725951 2.818466 0.000000 4 F 1.725951 2.818466 2.818466 0.000000 5 F 1.725951 2.818466 2.818466 2.818466 0.000000 Stoichiometry AlF4(1-) Framework group TD[O(Al),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 9 0 0.996478 0.996478 0.996478 3 9 0 -0.996478 -0.996478 0.996478 4 9 0 -0.996478 0.996478 -0.996478 5 9 0 0.996478 -0.996478 -0.996478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3486874 3.3486874 3.3486874 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 49 basis functions, 134 primitive gaussians, 49 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.7372740965 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 13 12 12 12 NBsUse= 49 1.00D-06 NBFU= 13 12 12 12 Initial guess read from the read-write file. 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) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1683372. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -642.081959315 A.U. after 9 cycles Convg = 0.9972D-09 -V/T = 2.0039 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 9 0.000056881 0.000080440 0.000139328 3 9 -0.000170641 0.000000002 0.000000000 4 9 0.000056881 0.000080440 -0.000139328 5 9 0.000056878 -0.000160883 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170641 RMS 0.000088119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000170641 RMS 0.000091211 Search for a local minimum. Step number 3 out of a maximum of 24 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= -1.06D-03 DEPred=-1.28D-03 R= 8.25D-01 SS= 1.41D+00 RLast= 9.32D-02 DXNew= 8.4853D-01 2.7975D-01 Trust test= 8.25D-01 RLast= 9.32D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.24055 R2 0.00166 0.24055 R3 0.00166 0.00166 0.24055 R4 0.00166 0.00166 0.00166 0.24055 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.02752 D2 0.00000 0.02752 D3 0.00000 0.00000 0.02752 D4 0.00000 0.00000 0.00000 0.02752 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09598 0.10491 0.14618 0.23889 0.23889 Eigenvalues --- 0.23889 0.24554 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 9.59773657D-02 Quartic linear search produced a step of -0.01400. Iteration 1 RMS(Cart)= 0.00034898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.84D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26157 0.00017 0.00065 0.00000 0.00065 3.26223 R2 3.26157 0.00017 0.00065 0.00000 0.00065 3.26223 R3 3.26157 0.00017 0.00065 0.00000 0.00065 3.26223 R4 3.26157 0.00017 0.00065 0.00000 0.00065 3.26223 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.363108D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.726 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.726 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.726 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.726 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.622837 -0.951557 0.000000 2 9 0 -0.047510 -0.137943 1.409233 3 9 0 -2.348788 -0.951536 0.000000 4 9 0 -0.047510 -0.137943 -1.409233 5 9 0 -0.047541 -2.578806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 F 1.725951 0.000000 3 F 1.725951 2.818466 0.000000 4 F 1.725951 2.818466 2.818466 0.000000 5 F 1.725951 2.818466 2.818466 2.818466 0.000000 Stoichiometry AlF4(1-) Framework group TD[O(Al),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 9 0 0.996478 0.996478 0.996478 3 9 0 -0.996478 -0.996478 0.996478 4 9 0 -0.996478 0.996478 -0.996478 5 9 0 0.996478 -0.996478 -0.996478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3486874 3.3486874 3.3486874 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.89890 -24.44028 -24.44022 -24.44022 -24.44022 Alpha occ. eigenvalues -- -3.99421 -2.54705 -2.54705 -2.54705 -0.93464 Alpha occ. eigenvalues -- -0.91780 -0.91780 -0.91780 -0.27535 -0.22267 Alpha occ. eigenvalues -- -0.22267 -0.22267 -0.18215 -0.18215 -0.18215 Alpha occ. eigenvalues -- -0.17935 -0.17935 -0.16084 -0.16084 -0.16084 Alpha virt. eigenvalues -- 0.19349 0.25741 0.25741 0.25741 0.41932 Alpha virt. eigenvalues -- 0.48087 0.48087 0.48087 1.31299 1.31299 Alpha virt. eigenvalues -- 1.44218 1.44218 1.44218 1.46804 1.46804 Alpha virt. eigenvalues -- 1.46804 1.54045 1.54045 1.54045 1.58163 Alpha virt. eigenvalues -- 1.97237 1.97237 1.97237 2.36020 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 10.903082 0.189689 0.189689 0.189689 0.189689 2 F 0.189689 9.413698 -0.006282 -0.006282 -0.006282 3 F 0.189689 -0.006282 9.413698 -0.006282 -0.006282 4 F 0.189689 -0.006282 -0.006282 9.413698 -0.006282 5 F 0.189689 -0.006282 -0.006282 -0.006282 9.413698 Mulliken atomic charges: 1 1 Al 1.338163 2 F -0.584541 3 F -0.584541 4 F -0.584541 5 F -0.584541 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.338163 2 F -0.584541 3 F -0.584541 4 F -0.584541 5 F -0.584541 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 472.8750 Charge= -1.0000 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= -40.3115 YY= -40.3115 ZZ= -40.3115 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -11.8611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4200 YYYY= -164.4200 ZZZZ= -164.4200 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.2468 XXZZ= -62.2468 YYZZ= -62.2468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.347372740965D+02 E-N=-2.015260418844D+03 KE= 6.395702486632D+02 Symmetry A KE= 2.796175919853D+02 Symmetry B1 KE= 1.199842188926D+02 Symmetry B2 KE= 1.199842188926D+02 Symmetry B3 KE= 1.199842188926D+02 1|1|UNPC-CHWS-LAP26|FOpt|RB3LYP|6-31G|Al1F4(1-)|BW08|11-Mar-2011|0||# opt b3lyp/6-31g geom=connectivity||AlF4-optimisation||-1,1|Al,-0.62283 73369,-0.9515572159,0.|F,-0.0475103755,-0.1379434895,1.4092328616|F,-2 .3487879927,-0.9515358252,-0.0000000092|F,-0.0475103605,-0.1379433193, -1.4092327572|F,-0.0475406191,-2.5788062297,-0.0000000952||Version=IA3 2W-G09RevB.01|State=1-A1|HF=-642.0819593|RMSD=9.972e-010|RMSF=8.812e-0 05|Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Al1),4C3(F1)] ||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 16:47:45 2011.