Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379121/Gau-25816.inp" -scrdir="/scratch/webmo-13362/379121/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25817. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=6,7=1,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- AlCl3 aluminum trichloride -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 2.17 B2 2.17 B3 2.17 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.17 estimate D2E/DX2 ! ! R2 R(1,3) 2.17 estimate D2E/DX2 ! ! R3 R(1,4) 2.17 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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.170000 3 17 0 1.879275 0.000000 -1.085000 4 17 0 -1.879275 0.000000 -1.085000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.170000 0.000000 3 Cl 2.170000 3.758550 0.000000 4 Cl 2.170000 3.758550 3.758550 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 2.170000 0.000000 3 17 0 -1.879275 -1.085000 0.000000 4 17 0 1.879275 -1.085000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0460917 2.0460917 1.0230458 Standard basis: 6-31G(d) (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 283.7469366934 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 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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (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') (A1') (E') (E') (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=5463703. 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) = -1623.22714958 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0034 ********************************************************************** 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') (A1') (E") (E") (E') (E') (E") (E") (A2') (A1') (A2") (A1') (E') (E') (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 -- -101.56125-101.56125-101.56125 -56.17989 -9.47836 Alpha occ. eigenvalues -- -9.47836 -9.47834 -7.23919 -7.23919 -7.23917 Alpha occ. eigenvalues -- -7.23434 -7.23432 -7.23432 -7.23357 -7.23357 Alpha occ. eigenvalues -- -7.23357 -4.25574 -2.81250 -2.80744 -2.80744 Alpha occ. eigenvalues -- -0.84067 -0.82808 -0.82808 -0.46952 -0.40423 Alpha occ. eigenvalues -- -0.40423 -0.36737 -0.35317 -0.35317 -0.34775 Alpha occ. eigenvalues -- -0.34775 -0.33379 Alpha virt. eigenvalues -- -0.09047 -0.06816 0.03916 0.03916 0.08375 Alpha virt. eigenvalues -- 0.14462 0.16231 0.16231 0.33519 0.33519 Alpha virt. eigenvalues -- 0.35047 0.35798 0.35798 0.44479 0.44479 Alpha virt. eigenvalues -- 0.46362 0.46362 0.50563 0.52551 0.52735 Alpha virt. eigenvalues -- 0.57001 0.57807 0.57807 0.62019 0.62019 Alpha virt. eigenvalues -- 0.83397 0.84988 0.84988 0.85061 0.85143 Alpha virt. eigenvalues -- 0.85143 0.85659 0.87872 0.92943 0.92943 Alpha virt. eigenvalues -- 0.97546 0.97546 1.11832 1.22207 1.22207 Alpha virt. eigenvalues -- 2.04236 4.23744 4.23744 4.24090 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.232548 0.360649 0.360649 0.360649 2 Cl 0.360649 16.899368 -0.015758 -0.015758 3 Cl 0.360649 -0.015758 16.899368 -0.015758 4 Cl 0.360649 -0.015758 -0.015758 16.899368 Mulliken charges: 1 1 Al 0.685504 2 Cl -0.228501 3 Cl -0.228501 4 Cl -0.228501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.685504 2 Cl -0.228501 3 Cl -0.228501 4 Cl -0.228501 Electronic spatial extent (au): = 974.0345 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= -54.8396 YY= -54.8396 ZZ= -46.9223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6391 YY= -2.6391 ZZ= 5.2782 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.1739 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.1739 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.0220 YYYY= -600.0220 ZZZZ= -55.5810 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.0073 XXZZ= -111.5654 YYZZ= -111.5654 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.837469366934D+02 E-N=-4.426508130240D+03 KE= 1.617766230602D+03 Symmetry A1 KE= 9.819020898912D+02 Symmetry A2 KE= 4.562953948627D+01 Symmetry B1 KE= 4.798186097888D+02 Symmetry B2 KE= 1.104159914355D+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 0.000000001 0.000000000 -0.024573346 3 17 -0.021281142 0.000000000 0.012286672 4 17 0.021281141 0.000000000 0.012286674 ------------------------------------------------------------------- Cartesian Forces: Max 0.024573346 RMS 0.012286673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024573346 RMS 0.016087031 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 0.20646 R2 0.00000 0.20646 R3 0.00000 0.00000 0.20646 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 0.01828 ITU= 0 Eigenvalues --- 0.01828 0.20646 0.20646 0.20646 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.43029977D-03 EMin= 1.82751750D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07486331 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10071 -0.02457 0.00000 -0.11436 -0.11436 3.98635 R2 4.10071 -0.02457 0.00000 -0.11436 -0.11436 3.98635 R3 4.10071 -0.02457 0.00000 -0.11436 -0.11436 3.98635 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 0.024573 0.000450 NO RMS Force 0.016087 0.000300 NO Maximum Displacement 0.114356 0.001800 NO RMS Displacement 0.074863 0.001200 NO Predicted change in Energy=-4.380517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 0.000000 2.109486 3 17 0 1.826868 0.000000 -1.054743 4 17 0 -1.826868 0.000000 -1.054743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.109486 0.000000 3 Cl 2.109486 3.653736 0.000000 4 Cl 2.109486 3.653736 3.653736 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 2.109486 0.000000 3 17 0 -1.826868 -1.054743 0.000000 4 17 0 1.826868 -1.054743 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1651671 2.1651671 1.0825835 Standard basis: 6-31G(d) (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 291.8867260985 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= 1.92D-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: "/scratch/webmo-13362/379121/Gau-25817.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 (?A) (?A) (A1') (?A) (?A) (?A) (A1') (?A) (?A) (?A) (A2") (?B) (?B) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) 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=5463703. 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) = -1623.23278648 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -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 0.000000000 0.000000000 -0.007510307 3 17 -0.006504117 0.000000000 0.003755153 4 17 0.006504117 0.000000000 0.003755154 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510307 RMS 0.003755154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007510307 RMS 0.004916650 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= -5.64D-03 DEPred=-4.38D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9421D-01 Trust test= 1.29D+00 RLast= 1.98D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18737 R2 -0.01908 0.18737 R3 -0.01908 -0.01908 0.18737 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 0.01828 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01828 0.14921 0.20646 0.20646 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82751750D-02 Quartic linear search produced a step of 0.36843. Iteration 1 RMS(Cart)= 0.02758214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.88D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98635 -0.00751 -0.04213 0.00000 -0.04213 3.94422 R2 3.98635 -0.00751 -0.04213 0.00000 -0.04213 3.94422 R3 3.98635 -0.00751 -0.04213 0.00000 -0.04213 3.94422 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 0.007510 0.000450 NO RMS Force 0.004917 0.000300 NO Maximum Displacement 0.042132 0.001800 NO RMS Displacement 0.027582 0.001200 NO Predicted change in Energy=-5.519782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 0.000000 2.087190 3 17 0 1.807560 0.000000 -1.043595 4 17 0 -1.807560 0.000000 -1.043595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087190 0.000000 3 Cl 2.087190 3.615119 0.000000 4 Cl 2.087190 3.615119 3.615119 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 2.087190 0.000000 3 17 0 -1.807560 -1.043595 0.000000 4 17 0 1.807560 -1.043595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2116711 2.2116711 1.1058355 Standard basis: 6-31G(d) (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 295.0046806873 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: "/scratch/webmo-13362/379121/Gau-25817.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') (?A) (?A) (?A) (?A) (?A) (A1') (?A) (?A) (?A) (A2") (?B) (?B) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) 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=5463703. 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) = -1623.23326641 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -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 0.000000000 0.000000000 0.000041501 3 17 0.000035941 0.000000000 -0.000020751 4 17 -0.000035941 0.000000000 -0.000020751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041501 RMS 0.000020751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041501 RMS 0.000027169 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= -4.80D-04 DEPred=-5.52D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 8.4853D-01 2.1893D-01 Trust test= 8.69D-01 RLast= 7.30D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19738 R2 -0.00907 0.19738 R3 -0.00907 -0.00907 0.19738 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 0.01828 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01828 0.17924 0.20646 0.20646 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82751750D-02 Quartic linear search produced a step of -0.00523. Iteration 1 RMS(Cart)= 0.00014438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94422 0.00004 0.00022 0.00000 0.00022 3.94444 R2 3.94422 0.00004 0.00022 0.00000 0.00022 3.94444 R3 3.94422 0.00004 0.00022 0.00000 0.00022 3.94444 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 0.000042 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.438143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0872 -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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.087190 3 17 0 1.807560 0.000000 -1.043595 4 17 0 -1.807560 0.000000 -1.043595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087190 0.000000 3 Cl 2.087190 3.615119 0.000000 4 Cl 2.087190 3.615119 3.615119 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 2.087190 0.000000 3 17 0 -1.807560 -1.043595 0.000000 4 17 0 1.807560 -1.043595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2116711 2.2116711 1.1058355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (?A) (?A) (?B) (?A) (?A) (A1') (?A) (?A) (?B) (A2") (?C) (?C) (?A) (?A) (?B) (?B) (A2") (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?D) (?A) (?A) (?C) (?C) (?B) Virtual (?B) (?D) (?A) (?A) (?B) (?D) (?A) (?A) (?A) (?A) (?B) (?C) (?C) (?A) (?A) (?C) (?C) (?B) (?D) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?C) (?C) (?D) (?A) (?A) (?B) (?D) (?C) (?C) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.55799-101.55799-101.55799 -56.15741 -9.47659 Alpha occ. eigenvalues -- -9.47659 -9.47658 -7.23696 -7.23696 -7.23694 Alpha occ. eigenvalues -- -7.23267 -7.23265 -7.23265 -7.23182 -7.23182 Alpha occ. eigenvalues -- -7.23182 -4.23851 -2.79474 -2.79023 -2.79023 Alpha occ. eigenvalues -- -0.84829 -0.83208 -0.83208 -0.47235 -0.40831 Alpha occ. eigenvalues -- -0.40831 -0.37325 -0.35651 -0.35651 -0.35022 Alpha occ. eigenvalues -- -0.35022 -0.33326 Alpha virt. eigenvalues -- -0.06554 -0.05440 0.05248 0.05248 0.09228 Alpha virt. eigenvalues -- 0.14346 0.17340 0.17340 0.32920 0.32920 Alpha virt. eigenvalues -- 0.34548 0.36457 0.36457 0.44035 0.44035 Alpha virt. eigenvalues -- 0.45520 0.45520 0.51239 0.53153 0.53584 Alpha virt. eigenvalues -- 0.57001 0.60860 0.60860 0.62577 0.62577 Alpha virt. eigenvalues -- 0.83307 0.84802 0.84802 0.84885 0.85052 Alpha virt. eigenvalues -- 0.85052 0.85970 0.89020 0.95701 0.95701 Alpha virt. eigenvalues -- 1.01228 1.01228 1.16140 1.27972 1.27972 Alpha virt. eigenvalues -- 2.05914 4.23555 4.24407 4.24407 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257691 0.388777 0.388777 0.388777 2 Cl 0.388777 16.843115 -0.019950 -0.019950 3 Cl 0.388777 -0.019950 16.843115 -0.019950 4 Cl 0.388777 -0.019950 -0.019950 16.843115 Mulliken charges: 1 1 Al 0.575977 2 Cl -0.191992 3 Cl -0.191992 4 Cl -0.191992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575977 2 Cl -0.191992 3 Cl -0.191992 4 Cl -0.191992 Electronic spatial extent (au): = 908.1089 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= -53.8327 YY= -53.8327 ZZ= -46.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4033 YY= -2.4033 ZZ= 4.8067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6874 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.4572 YYYY= -555.4572 ZZZZ= -54.7444 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.1524 XXZZ= -103.8125 YYZZ= -103.8125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.950046806873D+02 E-N=-4.449485507833D+03 KE= 1.618090916597D+03 Symmetry A1 KE= 9.821165658284D+02 Symmetry A2 KE= 4.563416580578D+01 Symmetry B1 KE= 4.799557566635D+02 Symmetry B2 KE= 1.103844282997D+02 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Al Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=2.08719011 B2=2.08719011 B3=2.08719011 A1=120. A2=120. D1=180. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\Al1Cl3\BESSELMAN\21-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\AlCl3 aluminum trich loride\\0,1\Al,0.,0.,-0.0000000007\Cl,-0.0000000609,0.,2.0871901123\Cl ,1.8075596908,0.,-1.0435950044\Cl,-1.8075596299,0.,-1.0435951099\\Vers ion=EM64L-G09RevD.01\HF=-1623.2332664\RMSD=7.442e-09\RMSF=2.075e-05\Di pole=0.,0.,0.\Quadrupole=-1.7868286,3.5736572,-1.7868286,0.,0.,0.\PG=D 03H [O(Al1),3C2(Cl1)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:06:05 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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: "/scratch/webmo-13362/379121/Gau-25817.chk" -------------------------- AlCl3 aluminum trichloride -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-0.0000000007 Cl,0,-0.0000000609,0.,2.0871901123 Cl,0,1.8075596908,0.,-1.0435950044 Cl,0,-1.8075596299,0.,-1.0435951099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0872 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 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 13 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.087190 3 17 0 1.807560 0.000000 -1.043595 4 17 0 -1.807560 0.000000 -1.043595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087190 0.000000 3 Cl 2.087190 3.615119 0.000000 4 Cl 2.087190 3.615119 3.615119 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 2.087190 0.000000 3 17 0 -1.807560 -1.043595 0.000000 4 17 0 1.807560 -1.043595 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2116711 2.2116711 1.1058355 Standard basis: 6-31G(d) (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 295.0046806873 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: "/scratch/webmo-13362/379121/Gau-25817.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') (?A) (?A) (?B) (?A) (?A) (A1') (?A) (?A) (?B) (A2") (?C) (?C) (?A) (?A) (?B) (?B) (A2") (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?D) (?A) (?A) (?C) (?C) (?B) Virtual (?B) (?D) (?A) (?A) (?B) (?D) (?A) (?A) (?A) (?A) (?B) (?C) (?C) (?A) (?A) (?C) (?C) (?B) (?D) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?C) (?C) (?D) (?A) (?A) (?B) (?D) (?C) (?C) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=5463703. 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) = -1623.23326641 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 76 NOA= 32 NOB= 32 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=5428183. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.56D-14 1.11D-08 XBig12= 4.52D+01 3.27D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.56D-14 1.11D-08 XBig12= 5.81D+00 6.97D-01. 9 vectors produced by pass 2 Test12= 1.56D-14 1.11D-08 XBig12= 2.08D-01 1.67D-01. 9 vectors produced by pass 3 Test12= 1.56D-14 1.11D-08 XBig12= 1.54D-02 4.20D-02. 9 vectors produced by pass 4 Test12= 1.56D-14 1.11D-08 XBig12= 4.92D-05 2.27D-03. 8 vectors produced by pass 5 Test12= 1.56D-14 1.11D-08 XBig12= 2.84D-07 1.68D-04. 6 vectors produced by pass 6 Test12= 1.56D-14 1.11D-08 XBig12= 5.85D-10 6.89D-06. 3 vectors produced by pass 7 Test12= 1.56D-14 1.11D-08 XBig12= 8.79D-13 2.29D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 47.35 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 (A1') (?A) (?A) (?B) (?A) (?A) (A1') (?A) (?A) (?B) (A2") (?C) (?C) (?A) (?A) (?B) (?B) (A2") (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?D) (?A) (?A) (?C) (?C) (?B) Virtual (?B) (?D) (?A) (?A) (?B) (?D) (?A) (?A) (?A) (?A) (?B) (?C) (?C) (?A) (?A) (?C) (?C) (?B) (?D) (?B) (?B) (?A) (?A) (?A) (?A) (?B) (?C) (?C) (?D) (?A) (?A) (?B) (?D) (?C) (?C) (?A) (?A) (?B) (?A) (?A) (?B) (?B) (?A) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -101.55799-101.55799-101.55799 -56.15741 -9.47659 Alpha occ. eigenvalues -- -9.47659 -9.47658 -7.23696 -7.23696 -7.23694 Alpha occ. eigenvalues -- -7.23267 -7.23265 -7.23265 -7.23182 -7.23182 Alpha occ. eigenvalues -- -7.23182 -4.23851 -2.79474 -2.79023 -2.79023 Alpha occ. eigenvalues -- -0.84829 -0.83208 -0.83208 -0.47235 -0.40831 Alpha occ. eigenvalues -- -0.40831 -0.37325 -0.35651 -0.35651 -0.35022 Alpha occ. eigenvalues -- -0.35022 -0.33326 Alpha virt. eigenvalues -- -0.06554 -0.05440 0.05248 0.05248 0.09228 Alpha virt. eigenvalues -- 0.14346 0.17340 0.17340 0.32920 0.32920 Alpha virt. eigenvalues -- 0.34548 0.36457 0.36457 0.44035 0.44035 Alpha virt. eigenvalues -- 0.45520 0.45520 0.51239 0.53153 0.53584 Alpha virt. eigenvalues -- 0.57001 0.60860 0.60860 0.62577 0.62577 Alpha virt. eigenvalues -- 0.83307 0.84802 0.84802 0.84885 0.85052 Alpha virt. eigenvalues -- 0.85052 0.85970 0.89020 0.95701 0.95701 Alpha virt. eigenvalues -- 1.01228 1.01228 1.16140 1.27972 1.27972 Alpha virt. eigenvalues -- 2.05914 4.23555 4.24407 4.24407 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257691 0.388777 0.388777 0.388777 2 Cl 0.388777 16.843115 -0.019950 -0.019950 3 Cl 0.388777 -0.019950 16.843115 -0.019950 4 Cl 0.388777 -0.019950 -0.019950 16.843115 Mulliken charges: 1 1 Al 0.575977 2 Cl -0.191992 3 Cl -0.191992 4 Cl -0.191992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575977 2 Cl -0.191992 3 Cl -0.191992 4 Cl -0.191992 APT charges: 1 1 Al 1.674924 2 Cl -0.558331 3 Cl -0.558314 4 Cl -0.558314 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.674924 2 Cl -0.558331 3 Cl -0.558314 4 Cl -0.558314 Electronic spatial extent (au): = 908.1089 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= -53.8327 YY= -53.8327 ZZ= -46.6227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4033 YY= -2.4033 ZZ= 4.8067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6874 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6874 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.4572 YYYY= -555.4572 ZZZZ= -54.7444 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.1524 XXZZ= -103.8125 YYZZ= -103.8125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.950046806873D+02 E-N=-4.449485509159D+03 KE= 1.618090917090D+03 Symmetry A1 KE= 9.821165660400D+02 Symmetry A2 KE= 4.563416584732D+01 Symmetry B1 KE= 4.799557568401D+02 Symmetry B2 KE= 1.103844283628D+02 Exact polarizability: 55.025 0.000 55.027 0.000 0.000 31.987 Approx polarizability: 75.907 0.000 75.907 0.000 0.000 43.386 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 --- -6.1131 -2.2446 -2.2421 0.0040 0.0458 0.1069 Low frequencies --- 147.1337 147.1357 198.3587 Diagonal vibrational polarizability: 23.7082578 23.7062658 26.3274114 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 2 3 ?A ?A A2" Frequencies -- 147.1337 147.1357 198.3587 Red. masses -- 33.7657 33.7657 28.3041 Frc consts -- 0.4307 0.4307 0.6561 IR Inten -- 8.1680 8.1695 38.4926 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 0.00 0.91 2 17 0.00 0.42 0.00 0.62 0.00 0.00 0.00 0.00 -0.23 3 17 0.45 -0.36 0.00 -0.16 -0.45 0.00 0.00 0.00 -0.23 4 17 -0.45 -0.36 0.00 -0.16 0.45 0.00 0.00 0.00 -0.23 4 5 6 ?B ?A ?A Frequencies -- 377.2124 615.2251 615.2256 Red. masses -- 34.9689 29.1447 29.1447 Frc consts -- 2.9316 6.4995 6.4995 IR Inten -- 0.0000 190.6211 190.6142 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.85 0.00 0.00 0.00 0.85 0.00 2 17 0.00 -0.58 0.00 -0.01 0.00 0.00 0.00 -0.42 0.00 3 17 0.50 0.29 0.00 -0.32 -0.18 0.00 -0.18 -0.12 0.00 4 17 -0.50 0.29 0.00 -0.32 0.18 0.00 0.18 -0.12 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 131.88810 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.007966 816.007966 1632.015933 X 0.971670 0.236340 0.000000 Y -0.236340 0.971670 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10614 0.10614 0.05307 Rotational constants (GHZ): 2.21167 2.21167 1.10584 Zero-point vibrational energy 12562.5 (Joules/Mol) 3.00252 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.69 211.70 285.39 542.72 885.17 (Kelvin) 885.17 Zero-point correction= 0.004785 (Hartree/Particle) Thermal correction to Energy= 0.010113 Thermal correction to Enthalpy= 0.011057 Thermal correction to Gibbs Free Energy= -0.024541 Sum of electronic and zero-point Energies= -1623.228482 Sum of electronic and thermal Energies= -1623.223153 Sum of electronic and thermal Enthalpies= -1623.222209 Sum of electronic and thermal Free Energies= -1623.257808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.346 15.133 74.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.543 Rotational 0.889 2.981 24.916 Vibrational 4.569 9.172 9.465 Vibration 1 0.617 1.906 2.709 Vibration 2 0.617 1.906 2.709 Vibration 3 0.637 1.842 2.148 Vibration 4 0.748 1.519 1.050 Vibration 5 0.975 1.000 0.424 Vibration 6 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot 0.194194D+12 11.288235 25.992123 Total V=0 0.308385D+14 13.489093 31.059784 Vib (Bot) 0.524469D-01 -1.280280 -2.947954 Vib (Bot) 1 0.137926D+01 0.139645 0.321545 Vib (Bot) 2 0.137924D+01 0.139639 0.321531 Vib (Bot) 3 0.100585D+01 0.002535 0.005837 Vib (Bot) 4 0.480252D+00 -0.318530 -0.733443 Vib (Bot) 5 0.238900D+00 -0.621784 -1.431711 Vib (Bot) 6 0.238899D+00 -0.621785 -1.431713 Vib (V=0) 0.832871D+01 0.920578 2.119708 Vib (V=0) 1 0.196709D+01 0.293824 0.676555 Vib (V=0) 2 0.196707D+01 0.293820 0.676546 Vib (V=0) 3 0.162327D+01 0.210392 0.484445 Vib (V=0) 4 0.119328D+01 0.076744 0.176709 Vib (V=0) 5 0.105414D+01 0.022899 0.052727 Vib (V=0) 6 0.105414D+01 0.022899 0.052727 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.595338D+08 7.774764 17.902055 Rotational 0.621945D+05 4.793752 11.038021 ***** 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 0.000000000 0.000000000 0.000041506 3 17 0.000035945 0.000000000 -0.000020753 4 17 -0.000035945 0.000000000 -0.000020753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041506 RMS 0.000020753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041506 RMS 0.000027172 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 R2 R3 A1 A2 R1 0.17645 R2 0.00592 0.17645 R3 0.00592 0.00592 0.17645 A1 0.00465 0.00465 -0.00930 0.06031 A2 0.00465 -0.00930 0.00465 -0.03016 0.06031 A3 -0.00930 0.00465 0.00465 -0.03016 -0.03016 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.06031 D1 0.00000 0.04147 ITU= 0 Eigenvalues --- 0.04147 0.08810 0.08811 0.17289 0.17289 Eigenvalues --- 0.18830 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94422 0.00004 0.00000 0.00022 0.00022 3.94444 R2 3.94422 0.00004 0.00000 0.00022 0.00022 3.94444 R3 3.94422 0.00004 0.00000 0.00022 0.00022 3.94444 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 0.000042 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000220 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.372349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0872 -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 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\Al1Cl3\BESSELMAN\21-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\AlCl3 aluminum trichloride\\0,1\Al,0.,0.,-0.0000000007\Cl,-0.00000 00609,0.,2.0871901123\Cl,1.8075596908,0.,-1.0435950044\Cl,-1.807559629 9,0.,-1.0435951099\\Version=EM64L-G09RevD.01\HF=-1623.2332664\RMSD=7.3 91e-10\RMSF=2.075e-05\ZeroPoint=0.0047848\Thermal=0.0101131\Dipole=0., 0.,0.\DipoleDeriv=2.0521377,0.,0.,0.,0.9205505,0.,0.,0.,2.0520831,-0.3 847208,0.,0.,0.,-0.3068326,0.,0.,0.,-0.9834409,-0.8337347,0.,0.2592509 ,0.,-0.3068458,0.,0.2592601,0.,-0.5343609,-0.8337346,0.,-0.2592509,0., -0.3068458,0.,-0.2592601,0.,-0.534361\Polar=55.024837,0.,31.9865366,0. ,0.,55.0268426\PG=D03H [O(Al1),3C2(Cl1)]\NImag=0\\0.26355552,0.,0.0319 5701,0.,0.,0.26355554,-0.01130711,0.,0.,0.01160659,0.,-0.01065133,0.,0 .,0.00354601,0.,0.,-0.16439735,0.,0.,0.17645059,-0.12612450,0.,0.06628 986,-0.00015030,0.,0.00336072,0.13523959,0.,-0.01065209,0.,0.,0.003552 66,0.,0.,0.00354601,0.06628912,0.,-0.04957938,0.00681640,0.,-0.0060260 6,-0.07137954,0.,0.05281759,-0.12612449,0.,-0.06628987,-0.00015030,0., -0.00336072,-0.00896394,0.,-0.00172784,0.13523958,0.,-0.01065209,0.,0. ,0.00355266,0.,0.,0.00355266,0.,0.,0.00354601,-0.06628913,0.,-0.049579 39,-0.00681640,0.,-0.00602606,0.00172784,0.,0.00278758,0.07137955,0.,0 .05281760\\0.,0.,0.,0.,0.,-0.00004151,-0.00003595,0.,0.00002075,0.0000 3595,0.,0.00002075\\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:06:08 2019.