Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPinorg\Lewis acid and bases\qloalcl3optim isation.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------ 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=2,38=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=2,38=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; ----------------- alcl3optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0. Cl 0. 2.08657 0. Cl 1.80702 -1.04328 0. Cl -1.80702 -1.04328 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0866 estimate D2E/DX2 ! ! R2 R(1,3) 2.0866 estimate D2E/DX2 ! ! R3 R(1,4) 2.0866 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 2.086568 0.000000 3 17 0 1.807021 -1.043284 0.000000 4 17 0 -1.807021 -1.043284 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.086568 0.000000 3 Cl 2.086568 3.614042 0.000000 4 Cl 2.086568 3.614042 3.614042 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 2.086568 0.000000 3 17 0 -1.807021 -1.043284 0.000000 4 17 0 1.807021 -1.043284 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2129901 2.2129901 1.1064950 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 295.0926367195 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 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 (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') (A1') (E') (E') 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-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) = -1623.23327150 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0032 ********************************************************************** 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 -- -101.55796-101.55796-101.55796 -56.15724 -9.47658 Alpha occ. eigenvalues -- -9.47658 -9.47656 -7.23694 -7.23694 -7.23692 Alpha occ. eigenvalues -- -7.23266 -7.23263 -7.23263 -7.23181 -7.23181 Alpha occ. eigenvalues -- -7.23180 -4.23838 -2.79460 -2.79010 -2.79010 Alpha occ. eigenvalues -- -0.84836 -0.83211 -0.83211 -0.47237 -0.40834 Alpha occ. eigenvalues -- -0.40834 -0.37329 -0.35653 -0.35653 -0.35024 Alpha occ. eigenvalues -- -0.35024 -0.33325 Alpha virt. eigenvalues -- -0.06536 -0.05429 0.05256 0.05256 0.09237 Alpha virt. eigenvalues -- 0.14345 0.17349 0.17349 0.32915 0.32915 Alpha virt. eigenvalues -- 0.34545 0.36461 0.36461 0.44032 0.44032 Alpha virt. eigenvalues -- 0.45514 0.45514 0.51242 0.53156 0.53588 Alpha virt. eigenvalues -- 0.57008 0.60875 0.60875 0.62592 0.62592 Alpha virt. eigenvalues -- 0.83307 0.84801 0.84801 0.84884 0.85051 Alpha virt. eigenvalues -- 0.85051 0.85974 0.89030 0.95723 0.95723 Alpha virt. eigenvalues -- 1.01258 1.01258 1.16175 1.28018 1.28018 Alpha virt. eigenvalues -- 2.05930 4.23551 4.24415 4.24415 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257908 0.388993 0.388993 0.388993 2 Cl 0.388993 16.842683 -0.019986 -0.019986 3 Cl 0.388993 -0.019986 16.842683 -0.019986 4 Cl 0.388993 -0.019986 -0.019986 16.842683 Mulliken charges: 1 1 Al 0.575113 2 Cl -0.191704 3 Cl -0.191704 4 Cl -0.191704 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.575113 2 Cl -0.191704 3 Cl -0.191704 4 Cl -0.191704 Electronic spatial extent (au): = 907.6232 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= -53.8253 YY= -53.8253 ZZ= -46.6203 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4017 YY= -2.4017 ZZ= 4.8033 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6845 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.6845 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -555.1311 YYYY= -555.1311 ZZZZ= -54.7378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.0437 XXZZ= -103.7553 YYZZ= -103.7553 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.950926367195D+02 E-N=-4.449665305266D+03 KE= 1.618093723036D+03 Symmetry A1 KE= 9.821183429325D+02 Symmetry A2 KE= 4.563420985367D+01 Symmetry B1 KE= 4.799569572559D+02 Symmetry B2 KE= 1.103842129936D+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 0.000000000 0.000296446 0.000000000 3 17 0.000256729 -0.000148223 0.000000000 4 17 -0.000256729 -0.000148223 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296446 RMS 0.000148223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296446 RMS 0.000194069 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26304 R2 0.00000 0.26304 R3 0.00000 0.00000 0.26304 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 0.02931 ITU= 0 Eigenvalues --- 0.02931 0.25000 0.25000 0.26304 0.26304 Eigenvalues --- 0.26304 RFO step: Lambda=-1.00229359D-06 EMin= 2.93116292D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94304 0.00030 0.00000 0.00113 0.00113 3.94417 R2 3.94304 0.00030 0.00000 0.00113 0.00113 3.94417 R3 3.94304 0.00030 0.00000 0.00113 0.00113 3.94417 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 0.000296 0.000015 NO RMS Force 0.000194 0.000010 NO Maximum Displacement 0.001127 0.000060 NO RMS Displacement 0.000738 0.000040 NO Predicted change in Energy=-5.011468D-07 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 2.087164 0.000000 3 17 0 1.807537 -1.043582 0.000000 4 17 0 -1.807537 -1.043582 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087164 0.000000 3 Cl 2.087164 3.615075 0.000000 4 Cl 2.087164 3.615075 3.615075 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 2.087164 0.000000 3 17 0 -1.807537 -1.043582 0.000000 4 17 0 1.807537 -1.043582 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2117256 2.2117256 1.1058628 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 295.0083168311 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\ql811\Desktop\COMPinorg\Lewis acid and bases\qloalcl3optimisation.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) Keep R1 ints in memory in symmetry-blocked form, NReq=5463247. 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) = -1623.23327214 A.U. after 6 cycles NFock= 6 Conv=0.33D-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 0.000083443 0.000000000 3 17 0.000072264 -0.000041721 0.000000000 4 17 -0.000072264 -0.000041721 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083443 RMS 0.000041721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083443 RMS 0.000054626 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.42D-07 DEPred=-5.01D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.95D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23836 R2 -0.02468 0.23836 R3 -0.02468 -0.02468 0.23836 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 0.02931 ITU= 0 0 Eigenvalues --- 0.02931 0.18900 0.25000 0.25000 0.26304 Eigenvalues --- 0.26304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.80475852D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39175 -0.39175 Iteration 1 RMS(Cart)= 0.00028903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94417 0.00008 0.00044 0.00000 0.00044 3.94461 R2 3.94417 0.00008 0.00044 0.00000 0.00044 3.94461 R3 3.94417 0.00008 0.00044 0.00000 0.00044 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 0.000083 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.000442 0.000060 NO RMS Displacement 0.000289 0.000040 NO Predicted change in Energy=-5.526024D-08 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 2.087398 0.000000 3 17 0 1.807740 -1.043699 0.000000 4 17 0 -1.807740 -1.043699 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087398 0.000000 3 Cl 2.087398 3.615479 0.000000 4 Cl 2.087398 3.615479 3.615479 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 2.087398 0.000000 3 17 0 -1.807740 -1.043699 0.000000 4 17 0 1.807740 -1.043699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2112305 2.2112305 1.1056153 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 294.9752979746 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\ql811\Desktop\COMPinorg\Lewis acid and bases\qloalcl3optimisation.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) Keep R1 ints in memory in symmetry-blocked form, NReq=5463247. 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) = -1623.23327220 A.U. after 5 cycles NFock= 5 Conv=0.76D-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 0.000000145 0.000000000 3 17 0.000000126 -0.000000072 0.000000000 4 17 -0.000000126 -0.000000072 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000145 RMS 0.000000072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000095 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.53D-08 DEPred=-5.53D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.65D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23825 R2 -0.02479 0.23825 R3 -0.02479 -0.02479 0.23825 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 0.02931 ITU= 0 0 0 Eigenvalues --- 0.02931 0.18867 0.25000 0.25000 0.26304 Eigenvalues --- 0.26304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DIIS inversion failure, using last point. DidBck=F Rises=F DIIS coefs: 1.00000 Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.93116292D-02 Quartic linear search produced a step of 0.00174. Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.21D-12 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 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000001 0.000060 YES RMS Displacement 0.000001 0.000040 YES Predicted change in Energy=-1.670988D-13 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 0.000000 0.000000 0.000000 2 17 0 0.000000 2.087398 0.000000 3 17 0 1.807740 -1.043699 0.000000 4 17 0 -1.807740 -1.043699 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.087398 0.000000 3 Cl 2.087398 3.615479 0.000000 4 Cl 2.087398 3.615479 3.615479 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 2.087398 0.000000 3 17 0 -1.807740 -1.043699 0.000000 4 17 0 1.807740 -1.043699 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2112305 2.2112305 1.1056153 ********************************************************************** 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 -- -101.55800-101.55799-101.55799 -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 -- 2.05920 4.23559 4.24407 4.24407 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.257576 0.388707 0.388707 0.388707 2 Cl 0.388707 16.843271 -0.019939 -0.019939 3 Cl 0.388707 -0.019939 16.843271 -0.019939 4 Cl 0.388707 -0.019939 -0.019939 16.843271 Mulliken charges: 1 1 Al 0.576303 2 Cl -0.192101 3 Cl -0.192101 4 Cl -0.192101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.576303 2 Cl -0.192101 3 Cl -0.192101 4 Cl -0.192101 Electronic spatial extent (au): = 908.2714 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= -555.5672 YYYY= -555.5672 ZZZZ= -54.7466 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.1891 XXZZ= -103.8317 YYZZ= -103.8317 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.949752979746D+02 E-N=-4.449425570654D+03 KE= 1.618090048184D+03 Symmetry A1 KE= 9.821160036516D+02 Symmetry A2 KE= 4.563414532815D+01 Symmetry B1 KE= 4.799554038162D+02 Symmetry B2 KE= 1.103844953878D+02 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RB3LYP|6-31G(d,p)|Al1Cl3|QL811|03- Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne||alcl3optimisation||0,1|Al,0.,0.,0.|Cl,-0.0000000024,2.0873980196,0 .|Cl,1.8077397139,-1.0436990077,0.|Cl,-1.8077397116,-1.0436990118,0.|| Version=EM64W-G09RevD.01|HF=-1623.2332722|RMSD=7.647e-009|RMSF=7.249e- 008|Dipole=0.,0.,0.|Quadrupole=-1.7872783,-1.7872783,3.5745566,0.,0.,0 .|PG=D03H [O(Al1),3C2(Cl1)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 18:27:26 2014.