Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9124. 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 09-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\a lcl4-_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al 0. 0. 0. Cl 0. 0. 2.24 Cl 0. -2.11189 -0.74667 Cl -1.82895 1.05595 -0.74667 Cl 1.82895 1.05595 -0.74667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.24 estimate D2E/DX2 ! ! R4 R(1,5) 2.24 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.240000 3 17 0 0.000000 -2.111892 -0.746667 4 17 0 -1.828952 1.055946 -0.746667 5 17 0 1.828952 1.055946 -0.746667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.657905 0.000000 4 Cl 2.240000 3.657905 3.657905 0.000000 5 Cl 2.240000 3.657905 3.657905 3.657905 0.000000 Stoichiometry AlCl4(1-) Framework group TD[O(Al),4C3(Cl)] 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 17 0 1.293265 1.293265 1.293265 3 17 0 -1.293265 -1.293265 1.293265 4 17 0 -1.293265 1.293265 -1.293265 5 17 0 1.293265 -1.293265 -1.293265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0801176 1.0801176 1.0801176 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 95 basis functions, 260 primitive gaussians, 95 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 459.6881526959 Hartrees. NAtoms= 5 NActive= 5 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= 95 RedAO= T EigKep= 9.83D-03 NBF= 26 23 23 23 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 26 23 23 23 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=13060057. 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) = -2083.61260099 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36933-101.36933-101.36933-101.36933 -55.98261 Alpha occ. eigenvalues -- -9.28648 -9.28646 -9.28646 -9.28646 -7.04673 Alpha occ. eigenvalues -- -7.04673 -7.04673 -7.04671 -7.04246 -7.04246 Alpha occ. eigenvalues -- -7.04246 -7.04244 -7.04244 -7.04244 -7.04242 Alpha occ. eigenvalues -- -7.04242 -4.05512 -2.60876 -2.60876 -2.60876 Alpha occ. eigenvalues -- -0.65301 -0.63644 -0.63644 -0.63644 -0.28782 Alpha occ. eigenvalues -- -0.21695 -0.21695 -0.21695 -0.17278 -0.17278 Alpha occ. eigenvalues -- -0.16770 -0.16770 -0.16770 -0.14975 -0.14975 Alpha occ. eigenvalues -- -0.14975 Alpha virt. eigenvalues -- 0.13935 0.20444 0.20444 0.20444 0.25367 Alpha virt. eigenvalues -- 0.32972 0.32972 0.32972 0.50983 0.50983 Alpha virt. eigenvalues -- 0.50983 0.52481 0.52481 0.56315 0.62306 Alpha virt. eigenvalues -- 0.62306 0.65062 0.65062 0.65062 0.67797 Alpha virt. eigenvalues -- 0.67797 0.67797 0.77099 0.77099 0.77099 Alpha virt. eigenvalues -- 0.79127 0.79127 0.79127 0.86856 1.02452 Alpha virt. eigenvalues -- 1.02452 1.02452 1.03872 1.03872 1.03889 Alpha virt. eigenvalues -- 1.03889 1.03889 1.04086 1.04086 1.04086 Alpha virt. eigenvalues -- 1.12767 1.12767 1.12767 1.15133 1.15133 Alpha virt. eigenvalues -- 1.21461 1.38366 1.38366 1.38366 2.24439 Alpha virt. eigenvalues -- 4.42110 4.42110 4.42110 4.47897 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -101.36933-101.36933-101.36933-101.36933 -55.98261 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99681 2 2S -0.00003 0.00000 0.00000 0.00000 0.01264 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00011 0.00000 0.00000 0.00000 -0.02668 7 3PX 0.00000 0.00000 0.00008 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 9 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00232 11 4PX 0.00000 0.00000 -0.00019 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00019 0.00000 13 4PZ 0.00000 -0.00019 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00921 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00921 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00921 17 5XY 0.00000 0.00007 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00007 0.00000 19 5YZ 0.00000 0.00000 0.00007 0.00000 0.00000 20 2 Cl 1S 0.49800 0.49800 0.49800 0.49800 0.00000 21 2S 0.00758 0.00758 0.00758 0.00758 -0.00003 22 2PX -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 23 2PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 24 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 25 3S -0.01054 -0.01052 -0.01052 -0.01052 0.00016 26 3PX 0.00001 0.00002 0.00001 0.00002 0.00006 27 3PY 0.00001 0.00002 0.00002 0.00001 0.00006 28 3PZ 0.00001 0.00001 0.00002 0.00002 0.00006 29 4S 0.00096 0.00088 0.00088 0.00088 0.00084 30 4PX -0.00003 -0.00002 0.00000 -0.00002 -0.00045 31 4PY -0.00003 -0.00002 -0.00002 0.00000 -0.00045 32 4PZ -0.00003 0.00000 -0.00002 -0.00002 -0.00045 33 5XX 0.00377 0.00376 0.00376 0.00376 -0.00014 34 5YY 0.00377 0.00376 0.00376 0.00376 -0.00014 35 5ZZ 0.00377 0.00376 0.00376 0.00376 -0.00014 36 5XY 0.00000 -0.00001 0.00000 0.00000 -0.00005 37 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 38 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 39 3 Cl 1S 0.49800 0.49800 -0.49800 -0.49800 0.00000 40 2S 0.00758 0.00758 -0.00758 -0.00758 -0.00003 41 2PX 0.00001 0.00001 -0.00001 -0.00001 0.00002 42 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00002 43 2PZ -0.00001 -0.00001 0.00001 0.00001 -0.00002 44 3S -0.01054 -0.01052 0.01052 0.01052 0.00016 45 3PX -0.00001 -0.00002 0.00001 0.00002 -0.00006 46 3PY -0.00001 -0.00002 0.00002 0.00001 -0.00006 47 3PZ 0.00001 0.00001 -0.00002 -0.00002 0.00006 48 4S 0.00096 0.00088 -0.00088 -0.00088 0.00084 49 4PX 0.00003 0.00002 0.00000 -0.00002 0.00045 50 4PY 0.00003 0.00002 -0.00002 0.00000 0.00045 51 4PZ -0.00003 0.00000 0.00002 0.00002 -0.00045 52 5XX 0.00377 0.00376 -0.00376 -0.00376 -0.00014 53 5YY 0.00377 0.00376 -0.00376 -0.00376 -0.00014 54 5ZZ 0.00377 0.00376 -0.00376 -0.00376 -0.00014 55 5XY 0.00000 -0.00001 0.00000 0.00000 -0.00005 56 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00005 57 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00005 58 4 Cl 1S 0.49800 -0.49800 -0.49800 0.49800 0.00000 59 2S 0.00758 -0.00758 -0.00758 0.00758 -0.00003 60 2PX 0.00001 -0.00001 -0.00001 0.00001 0.00002 61 2PY -0.00001 0.00001 0.00001 -0.00001 -0.00002 62 2PZ 0.00001 -0.00001 -0.00001 0.00001 0.00002 63 3S -0.01054 0.01052 0.01052 -0.01052 0.00016 64 3PX -0.00001 0.00002 0.00001 -0.00002 -0.00006 65 3PY 0.00001 -0.00002 -0.00002 0.00001 0.00006 66 3PZ -0.00001 0.00001 0.00002 -0.00002 -0.00006 67 4S 0.00096 -0.00088 -0.00088 0.00088 0.00084 68 4PX 0.00003 -0.00002 0.00000 0.00002 0.00045 69 4PY -0.00003 0.00002 0.00002 0.00000 -0.00045 70 4PZ 0.00003 0.00000 -0.00002 0.00002 0.00045 71 5XX 0.00377 -0.00376 -0.00376 0.00376 -0.00014 72 5YY 0.00377 -0.00376 -0.00376 0.00376 -0.00014 73 5ZZ 0.00377 -0.00376 -0.00376 0.00376 -0.00014 74 5XY 0.00000 -0.00001 0.00000 0.00000 0.00005 75 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00005 76 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00005 77 5 Cl 1S 0.49800 -0.49800 0.49800 -0.49800 0.00000 78 2S 0.00758 -0.00758 0.00758 -0.00758 -0.00003 79 2PX -0.00001 0.00001 -0.00001 0.00001 -0.00002 80 2PY 0.00001 -0.00001 0.00001 -0.00001 0.00002 81 2PZ 0.00001 -0.00001 0.00001 -0.00001 0.00002 82 3S -0.01054 0.01052 -0.01052 0.01052 0.00016 83 3PX 0.00001 -0.00002 0.00001 -0.00002 0.00006 84 3PY -0.00001 0.00002 -0.00002 0.00001 -0.00006 85 3PZ -0.00001 0.00001 -0.00002 0.00002 -0.00006 86 4S 0.00096 -0.00088 0.00088 -0.00088 0.00084 87 4PX -0.00003 0.00002 0.00000 0.00002 -0.00045 88 4PY 0.00003 -0.00002 0.00002 0.00000 0.00045 89 4PZ 0.00003 0.00000 0.00002 -0.00002 0.00045 90 5XX 0.00377 -0.00376 0.00376 -0.00376 -0.00014 91 5YY 0.00377 -0.00376 0.00376 -0.00376 -0.00014 92 5ZZ 0.00377 -0.00376 0.00376 -0.00376 -0.00014 93 5XY 0.00000 -0.00001 0.00000 0.00000 0.00005 94 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00005 95 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00005 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -9.28648 -9.28646 -9.28646 -9.28646 -7.04673 1 1 Al 1S 0.00002 0.00000 0.00000 0.00000 0.00000 2 2S -0.00021 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 4 2PY 0.00000 0.00008 0.00000 0.00000 -0.00031 5 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 6 3S 0.00061 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00063 0.00000 8 3PY 0.00000 0.00063 0.00000 0.00000 -0.00001 9 3PZ 0.00000 0.00000 0.00063 0.00000 0.00000 10 4S 0.01323 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00449 0.00000 12 4PY 0.00000 0.00449 0.00000 0.00000 -0.00019 13 4PZ 0.00000 0.00000 0.00449 0.00000 0.00000 14 5XX -0.00038 0.00000 0.00000 0.00000 0.00000 15 5YY -0.00038 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00038 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.00005 0.00000 0.00000 18 5XZ 0.00000 -0.00005 0.00000 0.00000 0.00168 19 5YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 20 2 Cl 1S -0.14231 -0.14232 -0.14232 -0.14232 -0.00045 21 2S 0.51135 0.51121 0.51121 0.51121 0.00161 22 2PX -0.00084 -0.00082 -0.00082 -0.00086 0.28544 23 2PY -0.00084 -0.00086 -0.00082 -0.00082 0.28708 24 2PZ -0.00084 -0.00082 -0.00086 -0.00082 0.28544 25 3S 0.03795 0.03749 0.03749 0.03749 -0.00016 26 3PX -0.00032 -0.00039 -0.00039 -0.00015 0.00851 27 3PY -0.00032 -0.00015 -0.00039 -0.00039 0.00875 28 3PZ -0.00032 -0.00039 -0.00015 -0.00039 0.00851 29 4S -0.01170 -0.00872 -0.00872 -0.00872 0.00059 30 4PX 0.00140 0.00107 0.00107 0.00004 -0.00245 31 4PY 0.00140 0.00004 0.00107 0.00107 -0.00282 32 4PZ 0.00140 0.00107 0.00004 0.00107 -0.00245 33 5XX -0.00781 -0.00807 -0.00807 -0.00797 -0.00018 34 5YY -0.00781 -0.00797 -0.00807 -0.00807 -0.00020 35 5ZZ -0.00781 -0.00807 -0.00797 -0.00807 -0.00018 36 5XY 0.00000 0.00004 0.00002 0.00004 -0.00013 37 5XZ 0.00000 0.00002 0.00004 0.00004 -0.00017 38 5YZ 0.00000 0.00004 0.00004 0.00002 -0.00013 39 3 Cl 1S -0.14231 0.14232 -0.14232 0.14232 0.00045 40 2S 0.51135 -0.51121 0.51121 -0.51121 -0.00161 41 2PX 0.00084 -0.00082 0.00082 -0.00086 0.28544 42 2PY 0.00084 -0.00086 0.00082 -0.00082 0.28708 43 2PZ -0.00084 0.00082 -0.00086 0.00082 -0.28544 44 3S 0.03795 -0.03749 0.03749 -0.03749 0.00016 45 3PX 0.00032 -0.00039 0.00039 -0.00015 0.00851 46 3PY 0.00032 -0.00015 0.00039 -0.00039 0.00875 47 3PZ -0.00032 0.00039 -0.00015 0.00039 -0.00851 48 4S -0.01170 0.00872 -0.00872 0.00872 -0.00059 49 4PX -0.00140 0.00107 -0.00107 0.00004 -0.00245 50 4PY -0.00140 0.00004 -0.00107 0.00107 -0.00282 51 4PZ 0.00140 -0.00107 0.00004 -0.00107 0.00245 52 5XX -0.00781 0.00807 -0.00807 0.00797 0.00018 53 5YY -0.00781 0.00797 -0.00807 0.00807 0.00020 54 5ZZ -0.00781 0.00807 -0.00797 0.00807 0.00018 55 5XY 0.00000 -0.00004 0.00002 -0.00004 0.00013 56 5XZ 0.00000 0.00002 -0.00004 0.00004 -0.00017 57 5YZ 0.00000 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-0.00020 -0.00029 -0.00101 0.00000 84 3PY 0.00000 -0.00020 -0.00101 -0.00029 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00005 -0.00096 -0.00096 0.00000 87 4PX 0.00000 -0.00096 -0.00053 -0.00459 0.00000 88 4PY 0.00000 -0.00096 -0.00459 -0.00053 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00016 90 5XX 0.00000 0.00000 0.00001 0.00002 0.00000 91 5YY 0.00000 0.00000 0.00002 0.00001 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00001 0.00001 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00114 72 5YY 0.00021 0.00114 73 5ZZ 0.00021 0.00021 0.00114 74 5XY 0.00000 0.00000 0.00000 0.00072 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00072 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00001 0.00002 0.00000 0.00001 0.00000 88 4PY 0.00002 0.00001 0.00000 0.00001 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5YZ 0.00072 77 5 Cl 1S 0.00000 2.16052 78 2S 0.00000 -0.16499 2.38892 79 2PX 0.00000 0.00000 0.00000 2.11062 80 2PY 0.00000 0.00000 0.00000 0.00000 2.11062 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00051 -0.14689 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.10224 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.10224 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00248 -0.07764 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 -0.01556 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 -0.01556 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00006 -0.00405 0.00000 0.00000 91 5YY 0.00000 0.00006 -0.00405 0.00000 0.00000 92 5ZZ 0.00000 0.00006 -0.00405 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11062 82 3S 0.00000 1.18505 83 3PX 0.00000 0.00000 0.94296 84 3PY 0.00000 0.00000 0.00000 0.94296 85 3PZ -0.10224 0.00000 0.00000 0.00000 0.94296 86 4S 0.00000 0.43241 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.31593 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.31593 0.00000 89 4PZ -0.01556 0.00000 0.00000 0.00000 0.31593 90 5XX 0.00000 -0.01067 0.00000 0.00000 0.00000 91 5YY 0.00000 -0.01067 0.00000 0.00000 0.00000 92 5ZZ 0.00000 -0.01067 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.25336 87 4PX 0.00000 0.27677 88 4PY 0.00000 0.00000 0.27677 89 4PZ 0.00000 0.00000 0.00000 0.27677 90 5XX -0.00339 0.00000 0.00000 0.00000 0.00114 91 5YY -0.00339 0.00000 0.00000 0.00000 0.00021 92 5ZZ -0.00339 0.00000 0.00000 0.00000 0.00021 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 5YY 0.00114 92 5ZZ 0.00021 0.00114 93 5XY 0.00000 0.00000 0.00072 94 5XZ 0.00000 0.00000 0.00000 0.00072 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99008 3 2PX 1.98813 4 2PY 1.98813 5 2PZ 1.98813 6 3S 0.82896 7 3PX 0.38232 8 3PY 0.38232 9 3PZ 0.38232 10 4S -0.04110 11 4PX 0.07212 12 4PY 0.07212 13 4PZ 0.07212 14 5XX 0.00849 15 5YY 0.00849 16 5ZZ 0.00849 17 5XY 0.07425 18 5XZ 0.07425 19 5YZ 0.07425 20 2 Cl 1S 1.99864 21 2S 1.98829 22 2PX 1.99123 23 2PY 1.99123 24 2PZ 1.99123 25 3S 1.44554 26 3PX 1.20861 27 3PY 1.20861 28 3PZ 1.20861 29 4S 0.56832 30 4PX 0.61764 31 4PY 0.61764 32 4PZ 0.61764 33 5XX -0.01564 34 5YY -0.01564 35 5ZZ -0.01564 36 5XY 0.00184 37 5XZ 0.00184 38 5YZ 0.00184 39 3 Cl 1S 1.99864 40 2S 1.98829 41 2PX 1.99123 42 2PY 1.99123 43 2PZ 1.99123 44 3S 1.44554 45 3PX 1.20861 46 3PY 1.20861 47 3PZ 1.20861 48 4S 0.56832 49 4PX 0.61764 50 4PY 0.61764 51 4PZ 0.61764 52 5XX -0.01564 53 5YY -0.01564 54 5ZZ -0.01564 55 5XY 0.00184 56 5XZ 0.00184 57 5YZ 0.00184 58 4 Cl 1S 1.99864 59 2S 1.98829 60 2PX 1.99123 61 2PY 1.99123 62 2PZ 1.99123 63 3S 1.44554 64 3PX 1.20861 65 3PY 1.20861 66 3PZ 1.20861 67 4S 0.56832 68 4PX 0.61764 69 4PY 0.61764 70 4PZ 0.61764 71 5XX -0.01564 72 5YY -0.01564 73 5ZZ -0.01564 74 5XY 0.00184 75 5XZ 0.00184 76 5YZ 0.00184 77 5 Cl 1S 1.99864 78 2S 1.98829 79 2PX 1.99123 80 2PY 1.99123 81 2PZ 1.99123 82 3S 1.44554 83 3PX 1.20861 84 3PY 1.20861 85 3PZ 1.20861 86 4S 0.56832 87 4PX 0.61764 88 4PY 0.61764 89 4PZ 0.61764 90 5XX -0.01564 91 5YY -0.01564 92 5ZZ -0.01564 93 5XY 0.00184 94 5XZ 0.00184 95 5YZ 0.00184 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.093144 0.314887 0.314887 0.314887 0.314887 2 Cl 0.314887 17.157958 -0.020339 -0.020339 -0.020339 3 Cl 0.314887 -0.020339 17.157958 -0.020339 -0.020339 4 Cl 0.314887 -0.020339 -0.020339 17.157958 -0.020339 5 Cl 0.314887 -0.020339 -0.020339 -0.020339 17.157958 Mulliken charges: 1 1 Al 0.647309 2 Cl -0.411827 3 Cl -0.411827 4 Cl -0.411827 5 Cl -0.411827 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.647309 2 Cl -0.411827 3 Cl -0.411827 4 Cl -0.411827 5 Cl -0.411827 Electronic spatial extent (au): = 1390.0301 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= -76.9333 YY= -76.9333 ZZ= -76.9333 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= -13.1048 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -641.5772 YYYY= -641.5772 ZZZZ= -641.5772 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -220.3756 XXZZ= -220.3756 YYZZ= -220.3756 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.596881526959D+02 E-N=-5.888105732606D+03 KE= 2.076704827117D+03 Symmetry A KE= 6.384141664488D+02 Symmetry B1 KE= 4.794302202228D+02 Symmetry B2 KE= 4.794302202228D+02 Symmetry B3 KE= 4.794302202228D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.369327 136.906859 2 (T2)--O -101.369327 136.907033 3 (T2)--O -101.369327 136.907033 4 (T2)--O -101.369327 136.907033 5 (A1)--O -55.982614 79.151149 6 (A1)--O -9.286480 21.545902 7 (T2)--O -9.286461 21.546125 8 (T2)--O -9.286461 21.546125 9 (T2)--O -9.286461 21.546125 10 (T2)--O -7.046735 20.540849 11 (T2)--O -7.046735 20.540849 12 (T2)--O -7.046735 20.540849 13 (A1)--O -7.046706 20.545298 14 (T2)--O -7.042457 20.547961 15 (T2)--O -7.042457 20.547961 16 (T2)--O -7.042457 20.547961 17 (T1)--O -7.042445 20.550170 18 (T1)--O -7.042445 20.550170 19 (T1)--O -7.042445 20.550170 20 (E)--O -7.042417 20.554945 21 (E)--O -7.042417 20.554945 22 (A1)--O -4.055116 10.779421 23 (T2)--O -2.608762 9.817208 24 (T2)--O -2.608762 9.817208 25 (T2)--O -2.608762 9.817208 26 (A1)--O -0.653012 2.926099 27 (T2)--O -0.636442 3.134487 28 (T2)--O -0.636442 3.134487 29 (T2)--O -0.636442 3.134487 30 (A1)--O -0.287818 2.005904 31 (T2)--O -0.216951 2.107051 32 (T2)--O -0.216951 2.107051 33 (T2)--O -0.216951 2.107051 34 (E)--O -0.172779 2.118280 35 (E)--O -0.172779 2.118280 36 (T2)--O -0.167698 2.212005 37 (T2)--O -0.167698 2.212005 38 (T2)--O -0.167698 2.212005 39 (T1)--O -0.149752 2.352222 40 (T1)--O -0.149752 2.352222 41 (T1)--O -0.149752 2.352222 42 (A1)--V 0.139355 2.357295 43 (T2)--V 0.204444 1.249281 44 (T2)--V 0.204444 1.249281 45 (T2)--V 0.204444 1.249281 46 (A1)--V 0.253669 1.051126 47 (T2)--V 0.329723 1.518954 48 (T2)--V 0.329723 1.518954 49 (T2)--V 0.329723 1.518954 50 (T2)--V 0.509827 2.018420 51 (T2)--V 0.509827 2.018420 52 (T2)--V 0.509827 2.018420 53 (E)--V 0.524811 2.291635 54 (E)--V 0.524811 2.291635 55 (A1)--V 0.563147 2.626004 56 (E)--V 0.623064 1.855545 57 (E)--V 0.623064 1.855545 58 (T2)--V 0.650617 2.150549 59 (T2)--V 0.650617 2.150549 60 (T2)--V 0.650617 2.150549 61 (T1)--V 0.677974 2.867743 62 (T1)--V 0.677974 2.867743 63 (T1)--V 0.677974 2.867743 64 (T2)--V 0.770988 2.862013 65 (T2)--V 0.770988 2.862013 66 (T2)--V 0.770988 2.862013 67 (T2)--V 0.791266 2.772103 68 (T2)--V 0.791266 2.772103 69 (T2)--V 0.791266 2.772103 70 (A1)--V 0.868561 2.390704 71 (T1)--V 1.024523 2.639682 72 (T1)--V 1.024523 2.639682 73 (T1)--V 1.024523 2.639682 74 (E)--V 1.038718 2.626474 75 (E)--V 1.038718 2.626474 76 (T1)--V 1.038895 2.627173 77 (T1)--V 1.038895 2.627173 78 (T1)--V 1.038895 2.627173 79 (T2)--V 1.040856 2.638436 80 (T2)--V 1.040856 2.638436 81 (T2)--V 1.040856 2.638436 82 (T2)--V 1.127670 2.744989 83 (T2)--V 1.127670 2.744989 84 (T2)--V 1.127670 2.744989 85 (E)--V 1.151334 2.632391 86 (E)--V 1.151334 2.632391 87 (A1)--V 1.214610 3.251139 88 (T2)--V 1.383661 2.993321 89 (T2)--V 1.383661 2.993321 90 (T2)--V 1.383661 2.993321 91 (A1)--V 2.244395 6.147500 92 (T2)--V 4.421103 14.895041 93 (T2)--V 4.421103 14.895041 94 (T2)--V 4.421103 14.895041 95 (A1)--V 4.478973 14.832234 Total kinetic energy from orbitals= 2.076704827117D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 27575 in NPA, 36429 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -52.69997 2 Al 1 S Cor( 2S) 1.99996 -7.31001 3 Al 1 S Val( 3S) 0.59883 -0.02264 4 Al 1 S Ryd( 4S) 0.00072 0.27848 5 Al 1 S Ryd( 5S) 0.00000 2.16329 6 Al 1 px Cor( 2p) 2.00000 -2.60638 7 Al 1 px Val( 3p) 0.29671 0.15314 8 Al 1 px Ryd( 4p) 0.00627 0.32654 9 Al 1 py Cor( 2p) 2.00000 -2.60638 10 Al 1 py Val( 3p) 0.29671 0.15314 11 Al 1 py Ryd( 4p) 0.00627 0.32654 12 Al 1 pz Cor( 2p) 2.00000 -2.60638 13 Al 1 pz Val( 3p) 0.29671 0.15314 14 Al 1 pz Ryd( 4p) 0.00627 0.32654 15 Al 1 dxy Ryd( 3d) 0.01110 0.80249 16 Al 1 dxz Ryd( 3d) 0.01110 0.80249 17 Al 1 dyz Ryd( 3d) 0.01110 0.80249 18 Al 1 dx2y2 Ryd( 3d) 0.00658 0.66411 19 Al 1 dz2 Ryd( 3d) 0.00658 0.66411 20 Cl 2 S Cor( 1S) 2.00000 -100.30337 21 Cl 2 S Cor( 2S) 1.99985 -10.04328 22 Cl 2 S Val( 3S) 1.91199 -0.88568 23 Cl 2 S Ryd( 4S) 0.00053 0.78258 24 Cl 2 S Ryd( 5S) 0.00001 4.42182 25 Cl 2 px Cor( 2p) 1.99998 -7.03995 26 Cl 2 px Val( 3p) 1.89779 -0.16870 27 Cl 2 px Ryd( 4p) 0.00035 0.67242 28 Cl 2 py Cor( 2p) 1.99998 -7.03995 29 Cl 2 py Val( 3p) 1.89779 -0.16870 30 Cl 2 py Ryd( 4p) 0.00035 0.67242 31 Cl 2 pz Cor( 2p) 1.99998 -7.03995 32 Cl 2 pz Val( 3p) 1.89779 -0.16870 33 Cl 2 pz Ryd( 4p) 0.00035 0.67242 34 Cl 2 dxy Ryd( 3d) 0.00120 1.08089 35 Cl 2 dxz Ryd( 3d) 0.00120 1.08089 36 Cl 2 dyz Ryd( 3d) 0.00120 1.08089 37 Cl 2 dx2y2 Ryd( 3d) 0.00047 1.04396 38 Cl 2 dz2 Ryd( 3d) 0.00047 1.04396 39 Cl 3 S Cor( 1S) 2.00000 -100.30337 40 Cl 3 S Cor( 2S) 1.99985 -10.04328 41 Cl 3 S Val( 3S) 1.91199 -0.88568 42 Cl 3 S Ryd( 4S) 0.00053 0.78258 43 Cl 3 S Ryd( 5S) 0.00001 4.42182 44 Cl 3 px Cor( 2p) 1.99998 -7.03995 45 Cl 3 px Val( 3p) 1.89779 -0.16870 46 Cl 3 px Ryd( 4p) 0.00035 0.67242 47 Cl 3 py Cor( 2p) 1.99998 -7.03995 48 Cl 3 py Val( 3p) 1.89779 -0.16870 49 Cl 3 py Ryd( 4p) 0.00035 0.67242 50 Cl 3 pz Cor( 2p) 1.99998 -7.03995 51 Cl 3 pz Val( 3p) 1.89779 -0.16870 52 Cl 3 pz Ryd( 4p) 0.00035 0.67242 53 Cl 3 dxy Ryd( 3d) 0.00120 1.08089 54 Cl 3 dxz Ryd( 3d) 0.00120 1.08089 55 Cl 3 dyz Ryd( 3d) 0.00120 1.08089 56 Cl 3 dx2y2 Ryd( 3d) 0.00047 1.04396 57 Cl 3 dz2 Ryd( 3d) 0.00047 1.04396 58 Cl 4 S Cor( 1S) 2.00000 -100.30337 59 Cl 4 S Cor( 2S) 1.99985 -10.04328 60 Cl 4 S Val( 3S) 1.91199 -0.88568 61 Cl 4 S Ryd( 4S) 0.00053 0.78258 62 Cl 4 S Ryd( 5S) 0.00001 4.42182 63 Cl 4 px Cor( 2p) 1.99998 -7.03995 64 Cl 4 px Val( 3p) 1.89779 -0.16870 65 Cl 4 px Ryd( 4p) 0.00035 0.67242 66 Cl 4 py Cor( 2p) 1.99998 -7.03995 67 Cl 4 py Val( 3p) 1.89779 -0.16870 68 Cl 4 py Ryd( 4p) 0.00035 0.67242 69 Cl 4 pz Cor( 2p) 1.99998 -7.03995 70 Cl 4 pz Val( 3p) 1.89779 -0.16870 71 Cl 4 pz Ryd( 4p) 0.00035 0.67242 72 Cl 4 dxy Ryd( 3d) 0.00120 1.08089 73 Cl 4 dxz Ryd( 3d) 0.00120 1.08089 74 Cl 4 dyz Ryd( 3d) 0.00120 1.08089 75 Cl 4 dx2y2 Ryd( 3d) 0.00047 1.04396 76 Cl 4 dz2 Ryd( 3d) 0.00047 1.04396 77 Cl 5 S Cor( 1S) 2.00000 -100.30337 78 Cl 5 S Cor( 2S) 1.99985 -10.04328 79 Cl 5 S Val( 3S) 1.91199 -0.88568 80 Cl 5 S Ryd( 4S) 0.00053 0.78258 81 Cl 5 S Ryd( 5S) 0.00001 4.42182 82 Cl 5 px Cor( 2p) 1.99998 -7.03995 83 Cl 5 px Val( 3p) 1.89779 -0.16870 84 Cl 5 px Ryd( 4p) 0.00035 0.67242 85 Cl 5 py Cor( 2p) 1.99998 -7.03995 86 Cl 5 py Val( 3p) 1.89779 -0.16870 87 Cl 5 py Ryd( 4p) 0.00035 0.67242 88 Cl 5 pz Cor( 2p) 1.99998 -7.03995 89 Cl 5 pz Val( 3p) 1.89779 -0.16870 90 Cl 5 pz Ryd( 4p) 0.00035 0.67242 91 Cl 5 dxy Ryd( 3d) 0.00120 1.08089 92 Cl 5 dxz Ryd( 3d) 0.00120 1.08089 93 Cl 5 dyz Ryd( 3d) 0.00120 1.08089 94 Cl 5 dx2y2 Ryd( 3d) 0.00047 1.04396 95 Cl 5 dz2 Ryd( 3d) 0.00047 1.04396 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.44512 9.99995 1.48894 0.06599 11.55488 Cl 2 -0.61128 9.99980 7.60537 0.00612 17.61128 Cl 3 -0.61128 9.99980 7.60537 0.00612 17.61128 Cl 4 -0.61128 9.99980 7.60537 0.00612 17.61128 Cl 5 -0.61128 9.99980 7.60537 0.00612 17.61128 ======================================================================= * Total * -1.00000 49.99914 31.91041 0.09045 82.00000 Natural Population -------------------------------------------------------- Core 49.99914 ( 99.9983% of 50) Valence 31.91041 ( 99.7200% of 32) Natural Minimal Basis 81.90955 ( 99.8897% of 82) Natural Rydberg Basis 0.09045 ( 0.1103% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.60)3p( 0.89)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.91)3p( 5.69) Cl 3 [core]3S( 1.91)3p( 5.69) Cl 4 [core]3S( 1.91)3p( 5.69) Cl 5 [core]3S( 1.91)3p( 5.69) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.53548 0.46452 25 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99914 ( 99.998% of 50) Valence Lewis 31.53635 ( 98.551% of 32) ================== ============================ Total Lewis 81.53548 ( 99.434% of 82) ----------------------------------------------------- Valence non-Lewis 0.38272 ( 0.467% of 82) Rydberg non-Lewis 0.08180 ( 0.100% of 82) ================== ============================ Total non-Lewis 0.46452 ( 0.566% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97800) BD ( 1)Al 1 -Cl 2 ( 14.53%) 0.3812*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 0.4892 0.0373 0.0000 0.4892 0.0373 0.0000 0.4892 0.0373 0.0962 0.0962 0.0962 0.0000 0.0000 ( 85.47%) 0.9245*Cl 2 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 -0.4927 0.0100 0.0000 -0.4927 0.0100 0.0000 -0.4927 0.0100 0.0238 0.0238 0.0238 0.0000 0.0000 2. (1.97800) BD ( 1)Al 1 -Cl 3 ( 14.53%) 0.3812*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 -0.4892 -0.0373 0.0000 -0.4892 -0.0373 0.0000 0.4892 0.0373 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 85.47%) 0.9245*Cl 3 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 0.4927 -0.0100 0.0000 0.4927 -0.0100 0.0000 -0.4927 0.0100 0.0238 -0.0238 -0.0238 0.0000 0.0000 3. (1.97800) BD ( 1)Al 1 -Cl 4 ( 14.53%) 0.3812*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 -0.4892 -0.0373 0.0000 0.4892 0.0373 0.0000 -0.4892 -0.0373 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 85.47%) 0.9245*Cl 4 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 0.4927 -0.0100 0.0000 -0.4927 0.0100 0.0000 0.4927 -0.0100 -0.0238 0.0238 -0.0238 0.0000 0.0000 4. (1.97800) BD ( 1)Al 1 -Cl 5 ( 14.53%) 0.3812*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 0.4892 0.0373 0.0000 -0.4892 -0.0373 0.0000 -0.4892 -0.0373 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 85.47%) 0.9245*Cl 5 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 -0.4927 0.0100 0.0000 0.4927 -0.0100 0.0000 0.4927 -0.0100 -0.0238 -0.0238 0.0238 0.0000 0.0000 5. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99996) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99985) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99985) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99985) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99985) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.98915) LP ( 1)Cl 2 s( 73.02%)p 0.37( 26.97%)d 0.00( 0.01%) 0.0000 -0.0003 0.8545 -0.0047 0.0007 0.0001 0.2998 -0.0029 0.0001 0.2998 -0.0029 0.0001 0.2998 -0.0029 -0.0055 -0.0055 -0.0055 0.0000 0.0000 31. (1.95847) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7119 -0.0053 0.0000 0.7020 0.0052 0.0000 0.0099 0.0001 0.0001 0.0068 -0.0068 0.0144 -0.0002 32. (1.95847) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3995 -0.0030 0.0000 -0.4167 -0.0031 0.0000 0.8163 0.0061 0.0079 -0.0040 -0.0038 -0.0002 -0.0144 33. (1.98915) LP ( 1)Cl 3 s( 73.02%)p 0.37( 26.97%)d 0.00( 0.01%) 0.0000 -0.0003 0.8545 -0.0047 0.0007 -0.0001 -0.2998 0.0029 -0.0001 -0.2998 0.0029 0.0001 0.2998 -0.0029 -0.0055 0.0055 0.0055 0.0000 0.0000 34. (1.95847) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7119 -0.0053 0.0000 0.7020 0.0052 0.0000 -0.0099 -0.0001 -0.0001 0.0068 -0.0068 -0.0144 0.0002 35. (1.95847) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3995 0.0030 0.0000 0.4167 0.0031 0.0000 0.8163 0.0061 0.0079 0.0040 0.0038 -0.0002 -0.0144 36. (1.98915) LP ( 1)Cl 4 s( 73.02%)p 0.37( 26.97%)d 0.00( 0.01%) 0.0000 -0.0003 0.8545 -0.0047 0.0007 -0.0001 -0.2998 0.0029 0.0001 0.2998 -0.0029 -0.0001 -0.2998 0.0029 0.0055 -0.0055 0.0055 0.0000 0.0000 37. (1.95847) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7119 0.0053 0.0000 0.7020 0.0052 0.0000 -0.0099 -0.0001 -0.0001 0.0068 0.0068 0.0144 -0.0002 38. (1.95847) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3995 -0.0030 0.0000 0.4167 0.0031 0.0000 0.8163 0.0061 0.0079 0.0040 -0.0038 0.0002 0.0144 39. (1.98915) LP ( 1)Cl 5 s( 73.02%)p 0.37( 26.97%)d 0.00( 0.01%) 0.0000 -0.0003 0.8545 -0.0047 0.0007 0.0001 0.2998 -0.0029 -0.0001 -0.2998 0.0029 -0.0001 -0.2998 0.0029 0.0055 0.0055 -0.0055 0.0000 0.0000 40. (1.95847) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7119 0.0053 0.0000 0.7020 0.0052 0.0000 0.0099 0.0001 0.0001 0.0068 0.0068 -0.0144 0.0002 41. (1.95847) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3995 0.0030 0.0000 -0.4167 -0.0031 0.0000 0.8163 0.0061 0.0079 -0.0040 0.0038 0.0002 0.0144 42. (0.01972) RY*( 1)Al 1 s( 0.00%)p 1.00( 37.39%)d 1.67( 62.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1997 0.5780 0.7913 0.0000 0.0000 0.0000 0.0000 43. (0.01972) RY*( 2)Al 1 s( 0.00%)p 1.00( 37.39%)d 1.67( 62.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1997 0.5780 0.0000 0.0000 0.0000 0.0000 0.7913 0.0000 0.0000 0.0000 44. (0.01972) RY*( 3)Al 1 s( 0.00%)p 1.00( 37.39%)d 1.67( 62.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1997 0.5780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7913 0.0000 0.0000 45. (0.00658) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 46. (0.00658) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 47. (0.00162) RY*( 6)Al 1 s( 0.00%)p 1.00( 66.31%)d 0.51( 33.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0521 0.8126 -0.5804 0.0000 0.0000 0.0000 0.0000 48. (0.00162) RY*( 7)Al 1 s( 0.00%)p 1.00( 66.31%)d 0.51( 33.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0521 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5804 0.0000 0.0000 49. (0.00162) RY*( 8)Al 1 s( 0.00%)p 1.00( 66.31%)d 0.51( 33.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0521 0.8126 0.0000 0.0000 0.0000 0.0000 -0.5804 0.0000 0.0000 0.0000 50. (0.00073) RY*( 9)Al 1 s(100.00%) 0.0000 0.0000 -0.0043 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00000) RY*(10)Al 1 s(100.00%) 52. (0.00050) RY*( 1)Cl 2 s( 67.26%)p 0.48( 32.24%)d 0.01( 0.50%) 0.0000 0.0000 0.0015 0.8175 0.0660 0.0000 0.0004 -0.3278 0.0000 0.0004 -0.3278 0.0000 0.0004 -0.3278 0.0410 0.0410 0.0410 0.0000 0.0000 53. (0.00013) RY*( 2)Cl 2 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 -0.1917 0.0000 -0.0137 0.2245 0.0000 0.0020 -0.0328 -0.0786 0.5385 -0.4599 0.6296 0.0858 54. (0.00013) RY*( 3)Cl 2 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 -0.1485 0.0000 0.0056 -0.0918 0.0000 -0.0147 0.2403 0.5765 -0.2202 -0.3563 0.0858 -0.6296 55. (0.00008) RY*( 4)Cl 2 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 56. (0.00008) RY*( 5)Cl 2 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 57. (0.00005) RY*( 6)Cl 2 s( 12.53%)p 2.86( 35.85%)d 4.12( 51.62%) 58. (0.00000) RY*( 7)Cl 2 s( 8.35%)p 2.09( 17.45%)d 8.89( 74.21%) 59. (0.00000) RY*( 8)Cl 2 s( 99.78%)p 0.00( 0.22%)d 0.00( 0.00%) 60. (0.00000) RY*( 9)Cl 2 s( 9.80%)p 1.96( 19.17%)d 7.25( 71.03%) 61. (0.00000) RY*(10)Cl 2 s( 2.30%)p 4.45( 10.24%)d38.02( 87.46%) 62. (0.00050) RY*( 1)Cl 3 s( 67.26%)p 0.48( 32.24%)d 0.01( 0.50%) 0.0000 0.0000 0.0015 0.8175 0.0660 0.0000 -0.0004 0.3278 0.0000 -0.0004 0.3278 0.0000 0.0004 -0.3278 0.0410 -0.0410 -0.0410 0.0000 0.0000 63. (0.00013) RY*( 2)Cl 3 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 -0.1917 0.0000 -0.0137 0.2245 0.0000 -0.0020 0.0328 0.0786 0.5385 -0.4599 -0.6296 -0.0858 64. (0.00013) RY*( 3)Cl 3 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.1485 0.0000 -0.0056 0.0918 0.0000 -0.0147 0.2403 0.5765 0.2202 0.3563 0.0858 -0.6296 65. (0.00008) RY*( 4)Cl 3 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 66. (0.00008) RY*( 5)Cl 3 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 67. (0.00005) RY*( 6)Cl 3 s( 12.53%)p 2.86( 35.85%)d 4.12( 51.62%) 68. (0.00000) RY*( 7)Cl 3 s( 8.35%)p 2.09( 17.45%)d 8.89( 74.21%) 69. (0.00000) RY*( 8)Cl 3 s( 99.78%)p 0.00( 0.22%)d 0.00( 0.00%) 70. (0.00000) RY*( 9)Cl 3 s( 9.80%)p 1.96( 19.17%)d 7.25( 71.03%) 71. (0.00000) RY*(10)Cl 3 s( 2.30%)p 4.45( 10.24%)d38.02( 87.46%) 72. (0.00050) RY*( 1)Cl 4 s( 67.26%)p 0.48( 32.24%)d 0.01( 0.50%) 0.0000 0.0000 0.0015 0.8175 0.0660 0.0000 -0.0004 0.3278 0.0000 0.0004 -0.3278 0.0000 -0.0004 0.3278 -0.0410 0.0410 -0.0410 0.0000 0.0000 73. (0.00013) RY*( 2)Cl 4 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.1917 0.0000 -0.0137 0.2245 0.0000 -0.0020 0.0328 0.0786 0.5385 0.4599 0.6296 0.0858 74. (0.00013) RY*( 3)Cl 4 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0091 -0.1485 0.0000 -0.0056 0.0918 0.0000 -0.0147 0.2403 0.5765 0.2202 -0.3563 -0.0858 0.6296 75. (0.00008) RY*( 4)Cl 4 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 76. (0.00008) RY*( 5)Cl 4 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 77. (0.00005) RY*( 6)Cl 4 s( 12.53%)p 2.86( 35.85%)d 4.12( 51.62%) 78. (0.00000) RY*( 7)Cl 4 s( 8.35%)p 2.09( 17.45%)d 8.89( 74.21%) 79. (0.00000) RY*( 8)Cl 4 s( 99.78%)p 0.00( 0.22%)d 0.00( 0.00%) 80. (0.00000) RY*( 9)Cl 4 s( 9.80%)p 1.96( 19.17%)d 7.25( 71.03%) 81. (0.00000) RY*(10)Cl 4 s( 2.30%)p 4.45( 10.24%)d38.02( 87.46%) 82. (0.00050) RY*( 1)Cl 5 s( 67.26%)p 0.48( 32.24%)d 0.01( 0.50%) 0.0000 0.0000 0.0015 0.8175 0.0660 0.0000 0.0004 -0.3278 0.0000 -0.0004 0.3278 0.0000 -0.0004 0.3278 -0.0410 -0.0410 0.0410 0.0000 0.0000 83. (0.00013) RY*( 2)Cl 5 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0117 0.1917 0.0000 -0.0137 0.2245 0.0000 0.0020 -0.0328 -0.0786 0.5385 0.4599 -0.6296 -0.0858 84. (0.00013) RY*( 3)Cl 5 s( 0.00%)p 1.00( 8.86%)d10.29( 91.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.1485 0.0000 0.0056 -0.0918 0.0000 -0.0147 0.2403 0.5765 -0.2202 0.3563 -0.0858 0.6296 85. (0.00008) RY*( 4)Cl 5 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 86. (0.00008) RY*( 5)Cl 5 s( 0.00%)p 1.00( 83.68%)d 0.20( 16.32%) 87. (0.00005) RY*( 6)Cl 5 s( 12.53%)p 2.86( 35.85%)d 4.12( 51.62%) 88. (0.00000) RY*( 7)Cl 5 s( 8.35%)p 2.09( 17.45%)d 8.89( 74.21%) 89. (0.00000) RY*( 8)Cl 5 s( 99.78%)p 0.00( 0.22%)d 0.00( 0.00%) 90. (0.00000) RY*( 9)Cl 5 s( 9.80%)p 1.96( 19.17%)d 7.25( 71.03%) 91. (0.00000) RY*(10)Cl 5 s( 2.30%)p 4.45( 10.24%)d38.02( 87.46%) 92. (0.09568) BD*( 1)Al 1 -Cl 2 ( 85.47%) 0.9245*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 0.4892 0.0373 0.0000 0.4892 0.0373 0.0000 0.4892 0.0373 0.0962 0.0962 0.0962 0.0000 0.0000 ( 14.53%) -0.3812*Cl 2 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 -0.4927 0.0100 0.0000 -0.4927 0.0100 0.0000 -0.4927 0.0100 0.0238 0.0238 0.0238 0.0000 0.0000 93. (0.09568) BD*( 1)Al 1 -Cl 3 ( 85.47%) 0.9245*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 -0.4892 -0.0373 0.0000 -0.4892 -0.0373 0.0000 0.4892 0.0373 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 14.53%) -0.3812*Cl 3 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 0.4927 -0.0100 0.0000 0.4927 -0.0100 0.0000 -0.4927 0.0100 0.0238 -0.0238 -0.0238 0.0000 0.0000 94. (0.09568) BD*( 1)Al 1 -Cl 4 ( 85.47%) 0.9245*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 -0.4892 -0.0373 0.0000 0.4892 0.0373 0.0000 -0.4892 -0.0373 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 14.53%) -0.3812*Cl 4 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 0.4927 -0.0100 0.0000 -0.4927 0.0100 0.0000 0.4927 -0.0100 -0.0238 0.0238 -0.0238 0.0000 0.0000 95. (0.09568) BD*( 1)Al 1 -Cl 5 ( 85.47%) 0.9245*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 0.0000 0.0000 0.4892 0.0373 0.0000 -0.4892 -0.0373 0.0000 -0.4892 -0.0373 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 14.53%) -0.3812*Cl 5 s( 26.97%)p 2.70( 72.86%)d 0.01( 0.17%) 0.0000 0.0000 0.5193 0.0083 -0.0014 0.0000 -0.4927 0.0100 0.0000 0.4927 -0.0100 0.0000 0.4927 -0.0100 -0.0238 -0.0238 0.0238 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 30. LP ( 1)Cl 2 -- -- 54.7 45.0 -- -- -- -- 31. LP ( 2)Cl 2 -- -- 89.4 135.4 -- -- -- -- 32. LP ( 3)Cl 2 -- -- 35.3 226.2 -- -- -- -- 33. LP ( 1)Cl 3 -- -- 54.7 225.0 -- -- -- -- 34. LP ( 2)Cl 3 -- -- 90.6 135.4 -- -- -- -- 35. LP ( 3)Cl 3 -- -- 35.3 46.2 -- -- -- -- 36. LP ( 1)Cl 4 -- -- 125.3 135.0 -- -- -- -- 37. LP ( 2)Cl 4 -- -- 90.6 44.6 -- -- -- -- 38. LP ( 3)Cl 4 -- -- 35.3 133.8 -- -- -- -- 39. LP ( 1)Cl 5 -- -- 125.3 315.0 -- -- -- -- 40. LP ( 2)Cl 5 -- -- 89.4 44.6 -- -- -- -- 41. LP ( 3)Cl 5 -- -- 35.3 313.8 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 93. BD*( 1)Al 1 -Cl 3 1.57 0.73 0.031 1. BD ( 1)Al 1 -Cl 2 / 94. BD*( 1)Al 1 -Cl 4 1.57 0.73 0.031 1. BD ( 1)Al 1 -Cl 2 / 95. BD*( 1)Al 1 -Cl 5 1.57 0.73 0.031 2. BD ( 1)Al 1 -Cl 3 / 92. BD*( 1)Al 1 -Cl 2 1.57 0.73 0.031 2. BD ( 1)Al 1 -Cl 3 / 94. BD*( 1)Al 1 -Cl 4 1.57 0.73 0.031 2. BD ( 1)Al 1 -Cl 3 / 95. BD*( 1)Al 1 -Cl 5 1.57 0.73 0.031 3. BD ( 1)Al 1 -Cl 4 / 92. BD*( 1)Al 1 -Cl 2 1.57 0.73 0.031 3. BD ( 1)Al 1 -Cl 4 / 93. BD*( 1)Al 1 -Cl 3 1.57 0.73 0.031 3. BD ( 1)Al 1 -Cl 4 / 95. BD*( 1)Al 1 -Cl 5 1.57 0.73 0.031 4. BD ( 1)Al 1 -Cl 5 / 92. BD*( 1)Al 1 -Cl 2 1.57 0.73 0.031 4. BD ( 1)Al 1 -Cl 5 / 93. BD*( 1)Al 1 -Cl 3 1.57 0.73 0.031 4. BD ( 1)Al 1 -Cl 5 / 94. BD*( 1)Al 1 -Cl 4 1.57 0.73 0.031 11. CR ( 2)Cl 2 / 42. RY*( 1)Al 1 0.61 10.65 0.072 11. CR ( 2)Cl 2 / 43. RY*( 2)Al 1 0.61 10.65 0.072 11. CR ( 2)Cl 2 / 44. RY*( 3)Al 1 0.61 10.65 0.072 16. CR ( 2)Cl 3 / 42. RY*( 1)Al 1 0.61 10.65 0.072 16. CR ( 2)Cl 3 / 43. RY*( 2)Al 1 0.61 10.65 0.072 16. CR ( 2)Cl 3 / 44. RY*( 3)Al 1 0.61 10.65 0.072 21. CR ( 2)Cl 4 / 42. RY*( 1)Al 1 0.61 10.65 0.072 21. CR ( 2)Cl 4 / 43. RY*( 2)Al 1 0.61 10.65 0.072 21. CR ( 2)Cl 4 / 44. RY*( 3)Al 1 0.61 10.65 0.072 26. CR ( 2)Cl 5 / 42. RY*( 1)Al 1 0.61 10.65 0.072 26. CR ( 2)Cl 5 / 43. RY*( 2)Al 1 0.61 10.65 0.072 26. CR ( 2)Cl 5 / 44. RY*( 3)Al 1 0.61 10.65 0.072 30. LP ( 1)Cl 2 / 42. RY*( 1)Al 1 0.78 1.31 0.029 30. LP ( 1)Cl 2 / 43. RY*( 2)Al 1 0.78 1.31 0.029 30. LP ( 1)Cl 2 / 44. RY*( 3)Al 1 0.78 1.31 0.029 31. LP ( 2)Cl 2 / 45. RY*( 4)Al 1 0.80 0.82 0.023 31. LP ( 2)Cl 2 / 94. BD*( 1)Al 1 -Cl 4 3.85 0.42 0.036 31. LP ( 2)Cl 2 / 95. BD*( 1)Al 1 -Cl 5 3.96 0.42 0.037 32. LP ( 3)Cl 2 / 46. RY*( 5)Al 1 0.80 0.82 0.023 32. LP ( 3)Cl 2 / 93. BD*( 1)Al 1 -Cl 3 5.20 0.42 0.042 32. LP ( 3)Cl 2 / 94. BD*( 1)Al 1 -Cl 4 1.36 0.42 0.022 32. LP ( 3)Cl 2 / 95. BD*( 1)Al 1 -Cl 5 1.25 0.42 0.021 33. LP ( 1)Cl 3 / 42. RY*( 1)Al 1 0.78 1.31 0.029 33. LP ( 1)Cl 3 / 43. RY*( 2)Al 1 0.78 1.31 0.029 33. LP ( 1)Cl 3 / 44. RY*( 3)Al 1 0.78 1.31 0.029 34. LP ( 2)Cl 3 / 45. RY*( 4)Al 1 0.80 0.82 0.023 34. LP ( 2)Cl 3 / 94. BD*( 1)Al 1 -Cl 4 3.96 0.42 0.037 34. LP ( 2)Cl 3 / 95. BD*( 1)Al 1 -Cl 5 3.85 0.42 0.036 35. LP ( 3)Cl 3 / 46. RY*( 5)Al 1 0.80 0.82 0.023 35. LP ( 3)Cl 3 / 92. BD*( 1)Al 1 -Cl 2 5.20 0.42 0.042 35. LP ( 3)Cl 3 / 94. BD*( 1)Al 1 -Cl 4 1.25 0.42 0.021 35. LP ( 3)Cl 3 / 95. BD*( 1)Al 1 -Cl 5 1.36 0.42 0.022 36. LP ( 1)Cl 4 / 42. RY*( 1)Al 1 0.78 1.31 0.029 36. LP ( 1)Cl 4 / 43. RY*( 2)Al 1 0.78 1.31 0.029 36. LP ( 1)Cl 4 / 44. RY*( 3)Al 1 0.78 1.31 0.029 37. LP ( 2)Cl 4 / 45. RY*( 4)Al 1 0.80 0.82 0.023 37. LP ( 2)Cl 4 / 92. BD*( 1)Al 1 -Cl 2 3.85 0.42 0.036 37. LP ( 2)Cl 4 / 93. BD*( 1)Al 1 -Cl 3 3.96 0.42 0.037 38. LP ( 3)Cl 4 / 46. RY*( 5)Al 1 0.80 0.82 0.023 38. LP ( 3)Cl 4 / 92. BD*( 1)Al 1 -Cl 2 1.36 0.42 0.022 38. LP ( 3)Cl 4 / 93. BD*( 1)Al 1 -Cl 3 1.25 0.42 0.021 38. LP ( 3)Cl 4 / 95. BD*( 1)Al 1 -Cl 5 5.20 0.42 0.042 39. LP ( 1)Cl 5 / 42. RY*( 1)Al 1 0.78 1.31 0.029 39. LP ( 1)Cl 5 / 43. RY*( 2)Al 1 0.78 1.31 0.029 39. LP ( 1)Cl 5 / 44. RY*( 3)Al 1 0.78 1.31 0.029 40. LP ( 2)Cl 5 / 45. RY*( 4)Al 1 0.80 0.82 0.023 40. LP ( 2)Cl 5 / 92. BD*( 1)Al 1 -Cl 2 3.96 0.42 0.037 40. LP ( 2)Cl 5 / 93. BD*( 1)Al 1 -Cl 3 3.85 0.42 0.036 41. LP ( 3)Cl 5 / 46. RY*( 5)Al 1 0.80 0.82 0.023 41. LP ( 3)Cl 5 / 92. BD*( 1)Al 1 -Cl 2 1.25 0.42 0.021 41. LP ( 3)Cl 5 / 93. BD*( 1)Al 1 -Cl 3 1.36 0.42 0.022 41. LP ( 3)Cl 5 / 94. BD*( 1)Al 1 -Cl 4 5.20 0.42 0.042 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl4) 1. BD ( 1)Al 1 -Cl 2 1.97800 -0.47652 93(g),94(g),95(g) 2. BD ( 1)Al 1 -Cl 3 1.97800 -0.47652 92(g),94(g),95(g) 3. BD ( 1)Al 1 -Cl 4 1.97800 -0.47652 92(g),93(g),95(g) 4. BD ( 1)Al 1 -Cl 5 1.97800 -0.47652 92(g),93(g),94(g) 5. CR ( 1)Al 1 2.00000 -52.69997 6. CR ( 2)Al 1 1.99996 -7.31000 7. CR ( 3)Al 1 2.00000 -2.60638 8. CR ( 4)Al 1 2.00000 -2.60638 9. CR ( 5)Al 1 2.00000 -2.60638 10. CR ( 1)Cl 2 2.00000 -100.30338 11. CR ( 2)Cl 2 1.99985 -10.04403 42(v),43(v),44(v) 12. CR ( 3)Cl 2 1.99998 -7.03995 13. CR ( 4)Cl 2 1.99998 -7.03995 14. CR ( 5)Cl 2 1.99998 -7.03995 15. CR ( 1)Cl 3 2.00000 -100.30338 16. CR ( 2)Cl 3 1.99985 -10.04403 42(v),43(v),44(v) 17. CR ( 3)Cl 3 1.99998 -7.03995 18. CR ( 4)Cl 3 1.99998 -7.03995 19. CR ( 5)Cl 3 1.99998 -7.03995 20. CR ( 1)Cl 4 2.00000 -100.30338 21. CR ( 2)Cl 4 1.99985 -10.04403 42(v),43(v),44(v) 22. CR ( 3)Cl 4 1.99998 -7.03995 23. CR ( 4)Cl 4 1.99998 -7.03995 24. CR ( 5)Cl 4 1.99998 -7.03995 25. CR ( 1)Cl 5 2.00000 -100.30338 26. CR ( 2)Cl 5 1.99985 -10.04403 42(v),43(v),44(v) 27. CR ( 3)Cl 5 1.99998 -7.03995 28. CR ( 4)Cl 5 1.99998 -7.03995 29. CR ( 5)Cl 5 1.99998 -7.03995 30. LP ( 1)Cl 2 1.98915 -0.70277 42(v),43(v),44(v) 31. LP ( 2)Cl 2 1.95847 -0.16035 95(v),94(v),45(v) 32. LP ( 3)Cl 2 1.95847 -0.16035 93(v),94(v),95(v),46(v) 33. LP ( 1)Cl 3 1.98915 -0.70277 42(v),43(v),44(v) 34. LP ( 2)Cl 3 1.95847 -0.16035 94(v),95(v),45(v) 35. LP ( 3)Cl 3 1.95847 -0.16035 92(v),95(v),94(v),46(v) 36. LP ( 1)Cl 4 1.98915 -0.70277 42(v),43(v),44(v) 37. LP ( 2)Cl 4 1.95847 -0.16035 93(v),92(v),45(v) 38. LP ( 3)Cl 4 1.95847 -0.16035 95(v),92(v),93(v),46(v) 39. LP ( 1)Cl 5 1.98915 -0.70277 42(v),43(v),44(v) 40. LP ( 2)Cl 5 1.95847 -0.16035 92(v),93(v),45(v) 41. LP ( 3)Cl 5 1.95847 -0.16035 94(v),93(v),92(v),46(v) 42. RY*( 1)Al 1 0.01972 0.61000 43. RY*( 2)Al 1 0.01972 0.61000 44. RY*( 3)Al 1 0.01972 0.61000 45. RY*( 4)Al 1 0.00658 0.66411 46. RY*( 5)Al 1 0.00658 0.66411 47. RY*( 6)Al 1 0.00162 0.46761 48. RY*( 7)Al 1 0.00162 0.46761 49. RY*( 8)Al 1 0.00162 0.46761 50. RY*( 9)Al 1 0.00073 0.27879 51. RY*( 10)Al 1 0.00000 2.16323 52. RY*( 1)Cl 2 0.00050 0.87131 53. RY*( 2)Cl 2 0.00013 1.03930 54. RY*( 3)Cl 2 0.00013 1.03930 55. RY*( 4)Cl 2 0.00008 0.70435 56. RY*( 5)Cl 2 0.00008 0.70435 57. RY*( 6)Cl 2 0.00005 0.82207 58. RY*( 7)Cl 2 0.00000 0.97448 59. RY*( 8)Cl 2 0.00000 4.42406 60. RY*( 9)Cl 2 0.00000 0.96741 61. RY*( 10)Cl 2 0.00000 1.00398 62. RY*( 1)Cl 3 0.00050 0.87131 63. RY*( 2)Cl 3 0.00013 1.03930 64. RY*( 3)Cl 3 0.00013 1.03930 65. RY*( 4)Cl 3 0.00008 0.70435 66. RY*( 5)Cl 3 0.00008 0.70435 67. RY*( 6)Cl 3 0.00005 0.82207 68. RY*( 7)Cl 3 0.00000 0.97448 69. RY*( 8)Cl 3 0.00000 4.42406 70. RY*( 9)Cl 3 0.00000 0.96741 71. RY*( 10)Cl 3 0.00000 1.00398 72. RY*( 1)Cl 4 0.00050 0.87131 73. RY*( 2)Cl 4 0.00013 1.03930 74. RY*( 3)Cl 4 0.00013 1.03930 75. RY*( 4)Cl 4 0.00008 0.70435 76. RY*( 5)Cl 4 0.00008 0.70435 77. RY*( 6)Cl 4 0.00005 0.82207 78. RY*( 7)Cl 4 0.00000 0.97448 79. RY*( 8)Cl 4 0.00000 4.42406 80. RY*( 9)Cl 4 0.00000 0.96741 81. RY*( 10)Cl 4 0.00000 1.00398 82. RY*( 1)Cl 5 0.00050 0.87131 83. RY*( 2)Cl 5 0.00013 1.03930 84. RY*( 3)Cl 5 0.00013 1.03930 85. RY*( 4)Cl 5 0.00008 0.70435 86. RY*( 5)Cl 5 0.00008 0.70435 87. RY*( 6)Cl 5 0.00005 0.82207 88. RY*( 7)Cl 5 0.00000 0.97448 89. RY*( 8)Cl 5 0.00000 4.42406 90. RY*( 9)Cl 5 0.00000 0.96741 91. RY*( 10)Cl 5 0.00000 1.00398 92. BD*( 1)Al 1 -Cl 2 0.09568 0.25831 93. BD*( 1)Al 1 -Cl 3 0.09568 0.25831 94. BD*( 1)Al 1 -Cl 4 0.09568 0.25831 95. BD*( 1)Al 1 -Cl 5 0.09568 0.25831 ------------------------------- Total Lewis 81.53548 ( 99.4335%) Valence non-Lewis 0.38272 ( 0.4667%) Rydberg non-Lewis 0.08180 ( 0.0998%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 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 -0.015296986 3 17 0.000000000 0.014422137 0.005098995 4 17 0.012489937 -0.007211068 0.005098995 5 17 -0.012489937 -0.007211068 0.005098995 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296986 RMS 0.007899330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015296986 RMS 0.008176583 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 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.17088 R4 0.00000 0.00000 0.00000 0.17088 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 0.00902 D2 0.00000 0.00902 D3 0.00000 0.00000 0.00902 D4 0.00000 0.00000 0.00000 0.00902 ITU= 0 Eigenvalues --- 0.08316 0.09284 0.13754 0.17088 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 0.25000 RFO step: Lambda=-5.31241157D-03 EMin= 8.31645843D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04640793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01530 0.00000 -0.08682 -0.08682 4.14617 R2 4.23299 -0.01530 0.00000 -0.08682 -0.08682 4.14617 R3 4.23299 -0.01530 0.00000 -0.08682 -0.08682 4.14617 R4 4.23299 -0.01530 0.00000 -0.08682 -0.08682 4.14617 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 0.015297 0.000450 NO RMS Force 0.008177 0.000300 NO Maximum Displacement 0.086821 0.001800 NO RMS Displacement 0.046408 0.001200 NO Predicted change in Energy=-2.736297D-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 2.194056 3 17 0 0.000000 -2.068576 -0.731352 4 17 0 -1.791439 1.034288 -0.731352 5 17 0 1.791439 1.034288 -0.731352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.194056 0.000000 3 Cl 2.194056 3.582879 0.000000 4 Cl 2.194056 3.582879 3.582879 0.000000 5 Cl 2.194056 3.582879 3.582879 3.582879 0.000000 Stoichiometry AlCl4(1-) Framework group TD[O(Al),4C3(Cl)] 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 17 0 1.266739 1.266739 1.266739 3 17 0 -1.266739 -1.266739 1.266739 4 17 0 -1.266739 1.266739 -1.266739 5 17 0 1.266739 -1.266739 -1.266739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1258268 1.1258268 1.1258268 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 95 basis functions, 260 primitive gaussians, 95 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 469.3140877516 Hartrees. NAtoms= 5 NActive= 5 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= 95 RedAO= T EigKep= 9.82D-03 NBF= 26 23 23 23 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 26 23 23 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl4-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) 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=13060057. 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) = -2083.61611423 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.004574859 3 17 0.000000000 0.004313219 0.001524953 4 17 0.003735357 -0.002156609 0.001524953 5 17 -0.003735357 -0.002156609 0.001524953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004574859 RMS 0.002362447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004574859 RMS 0.002445365 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= -3.51D-03 DEPred=-2.74D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 5.0454D-01 5.2093D-01 Trust test= 1.28D+00 RLast= 1.74D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15903 R2 -0.01185 0.15903 R3 -0.01185 -0.01185 0.15903 R4 -0.01185 -0.01185 -0.01185 0.15903 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 0.00902 D2 0.00000 0.00902 D3 0.00000 0.00000 0.00902 D4 0.00000 0.00000 0.00000 0.00902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08316 0.09284 0.12350 0.13754 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 8.31645843D-02 Quartic linear search produced a step of 0.37339. Iteration 1 RMS(Cart)= 0.01732837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14617 -0.00457 -0.03242 0.00000 -0.03242 4.11375 R2 4.14617 -0.00457 -0.03242 0.00000 -0.03242 4.11375 R3 4.14617 -0.00457 -0.03242 0.00000 -0.03242 4.11375 R4 4.14617 -0.00457 -0.03242 0.00000 -0.03242 4.11375 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 0.004575 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.032418 0.001800 NO RMS Displacement 0.017328 0.001200 NO Predicted change in Energy=-3.336605D-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 2.176901 3 17 0 0.000000 -2.052402 -0.725634 4 17 0 -1.777432 1.026201 -0.725634 5 17 0 1.777432 1.026201 -0.725634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.176901 0.000000 3 Cl 2.176901 3.554865 0.000000 4 Cl 2.176901 3.554865 3.554865 0.000000 5 Cl 2.176901 3.554865 3.554865 3.554865 0.000000 Stoichiometry AlCl4(1-) Framework group TD[O(Al),4C3(Cl)] 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 17 0 1.256834 1.256834 1.256834 3 17 0 -1.256834 -1.256834 1.256834 4 17 0 -1.256834 1.256834 -1.256834 5 17 0 1.256834 -1.256834 -1.256834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1436409 1.1436409 1.1436409 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 95 basis functions, 260 primitive gaussians, 95 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 473.0125216076 Hartrees. NAtoms= 5 NActive= 5 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= 95 RedAO= T EigKep= 9.82D-03 NBF= 26 23 23 23 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 26 23 23 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl4-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T1) (T2) 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=13060057. 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) = -2083.61641374 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 0.000011738 3 17 0.000000000 -0.000011067 -0.000003913 4 17 -0.000009584 0.000005534 -0.000003913 5 17 0.000009584 0.000005534 -0.000003913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011738 RMS 0.000006062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011738 RMS 0.000006274 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= -3.00D-04 DEPred=-3.34D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 8.4853D-01 1.9451D-01 Trust test= 8.98D-01 RLast= 6.48D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.16353 R2 -0.00735 0.16353 R3 -0.00735 -0.00735 0.16353 R4 -0.00735 -0.00735 -0.00735 0.16353 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 0.00902 D2 0.00000 0.00902 D3 0.00000 0.00000 0.00902 D4 0.00000 0.00000 0.00000 0.00902 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08316 0.09284 0.13754 0.14148 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 8.31645843D-02 Quartic linear search produced a step of -0.00247. Iteration 1 RMS(Cart)= 0.00004276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.88D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11375 0.00001 0.00008 0.00000 0.00008 4.11383 R2 4.11375 0.00001 0.00008 0.00000 0.00008 4.11383 R3 4.11375 0.00001 0.00008 0.00000 0.00008 4.11383 R4 4.11375 0.00001 0.00008 0.00000 0.00008 4.11383 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 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.945364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1769 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1769 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1769 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1769 -DE/DX = 0.0 ! ! 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 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.176901 3 17 0 0.000000 -2.052402 -0.725634 4 17 0 -1.777432 1.026201 -0.725634 5 17 0 1.777432 1.026201 -0.725634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.176901 0.000000 3 Cl 2.176901 3.554865 0.000000 4 Cl 2.176901 3.554865 3.554865 0.000000 5 Cl 2.176901 3.554865 3.554865 3.554865 0.000000 Stoichiometry AlCl4(1-) Framework group TD[O(Al),4C3(Cl)] 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 17 0 1.256834 1.256834 1.256834 3 17 0 -1.256834 -1.256834 1.256834 4 17 0 -1.256834 1.256834 -1.256834 5 17 0 1.256834 -1.256834 -1.256834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1436409 1.1436409 1.1436409 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36438-101.36438-101.36438-101.36438 -55.96227 Alpha occ. eigenvalues -- -9.28251 -9.28249 -9.28249 -9.28249 -7.04251 Alpha occ. eigenvalues -- -7.04251 -7.04251 -7.04248 -7.03850 -7.03850 Alpha occ. eigenvalues -- -7.03850 -7.03849 -7.03849 -7.03849 -7.03846 Alpha occ. eigenvalues -- -7.03846 -4.03851 -2.59204 -2.59204 -2.59204 Alpha occ. eigenvalues -- -0.65623 -0.63611 -0.63611 -0.63611 -0.28838 Alpha occ. eigenvalues -- -0.21828 -0.21828 -0.21828 -0.17322 -0.17322 Alpha occ. eigenvalues -- -0.16663 -0.16663 -0.16663 -0.14636 -0.14636 Alpha occ. eigenvalues -- -0.14636 Alpha virt. eigenvalues -- 0.16534 0.21648 0.21648 0.21648 0.25873 Alpha virt. eigenvalues -- 0.33759 0.33759 0.33759 0.50823 0.50823 Alpha virt. eigenvalues -- 0.50823 0.53473 0.53473 0.56125 0.61307 Alpha virt. eigenvalues -- 0.61307 0.65074 0.65074 0.65074 0.68404 Alpha virt. eigenvalues -- 0.68404 0.68404 0.77640 0.77640 0.77640 Alpha virt. eigenvalues -- 0.81672 0.81672 0.81672 0.86131 1.02689 Alpha virt. eigenvalues -- 1.02689 1.02689 1.04070 1.04070 1.04105 Alpha virt. eigenvalues -- 1.04105 1.04105 1.04477 1.04477 1.04477 Alpha virt. eigenvalues -- 1.14644 1.14644 1.14644 1.18334 1.18334 Alpha virt. eigenvalues -- 1.24443 1.42635 1.42635 1.42635 2.26852 Alpha virt. eigenvalues -- 4.42699 4.42699 4.42699 4.47596 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -101.36438-101.36438-101.36438-101.36438 -55.96227 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99681 2 2S -0.00003 0.00000 0.00000 0.00000 0.01265 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00019 0.00000 0.00000 0.00000 -0.02703 7 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 9 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 10 4S -0.00052 0.00000 0.00000 0.00000 0.00210 11 4PX 0.00000 0.00000 -0.00019 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00019 0.00000 13 4PZ 0.00000 -0.00019 0.00000 0.00000 0.00000 14 5XX -0.00003 0.00000 0.00000 0.00000 0.00928 15 5YY -0.00003 0.00000 0.00000 0.00000 0.00928 16 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00928 17 5XY 0.00000 0.00007 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00007 0.00000 19 5YZ 0.00000 0.00000 0.00007 0.00000 0.00000 20 2 Cl 1S 0.49800 0.49800 0.49800 0.49800 0.00000 21 2S 0.00758 0.00758 0.00758 0.00758 -0.00003 22 2PX -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 23 2PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 24 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 25 3S -0.01054 -0.01052 -0.01052 -0.01052 0.00017 26 3PX 0.00001 0.00002 0.00001 0.00002 0.00008 27 3PY 0.00001 0.00002 0.00002 0.00001 0.00008 28 3PZ 0.00001 0.00001 0.00002 0.00002 0.00008 29 4S 0.00095 0.00088 0.00088 0.00088 0.00099 30 4PX -0.00003 -0.00002 0.00000 -0.00002 -0.00048 31 4PY -0.00003 -0.00002 -0.00002 0.00000 -0.00048 32 4PZ -0.00003 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69 4PY -0.01543 0.00000 0.00000 0.00000 0.31307 70 4PZ 0.00000 -0.01543 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.01022 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.01022 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.01022 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 83 3PX 0.00000 0.00000 -0.00001 -0.00002 -0.00003 84 3PY 0.00000 0.00000 -0.00001 -0.00003 -0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00004 -0.00026 -0.00026 87 4PX 0.00002 0.00000 -0.00025 -0.00036 -0.00131 88 4PY 0.00001 0.00000 -0.00025 -0.00131 -0.00036 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.94686 67 4S 0.00000 0.25193 68 4PX 0.00000 0.00000 0.27161 69 4PY 0.00000 0.00000 0.00000 0.27161 70 4PZ 0.31307 0.00000 0.00000 0.00000 0.27161 71 5XX 0.00000 -0.00330 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00330 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00330 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 80 2PY 0.00000 0.00000 0.00002 0.00001 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00004 -0.00025 -0.00025 0.00000 83 3PX 0.00000 -0.00026 -0.00036 -0.00131 0.00000 84 3PY 0.00000 -0.00026 -0.00131 -0.00036 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00003 -0.00117 -0.00117 0.00000 87 4PX 0.00000 -0.00117 -0.00057 -0.00540 0.00000 88 4PY 0.00000 -0.00117 -0.00540 -0.00057 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00015 90 5XX 0.00000 -0.00001 0.00001 0.00003 0.00000 91 5YY 0.00000 -0.00001 0.00003 0.00001 0.00000 92 5ZZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 93 5XY 0.00000 -0.00001 0.00002 0.00002 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00119 72 5YY 0.00020 0.00119 73 5ZZ 0.00020 0.00020 0.00119 74 5XY 0.00000 0.00000 0.00000 0.00078 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00078 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00001 -0.00001 0.00001 -0.00001 0.00000 87 4PX 0.00001 0.00003 -0.00001 0.00002 0.00000 88 4PY 0.00003 0.00001 -0.00001 0.00002 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5YZ 0.00078 77 5 Cl 1S 0.00000 2.16049 78 2S 0.00000 -0.16494 2.38812 79 2PX 0.00000 0.00000 0.00000 2.11125 80 2PY 0.00000 0.00000 0.00000 0.00000 2.11125 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00050 -0.14618 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.10273 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.10273 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00246 -0.07692 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 -0.01543 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 -0.01543 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00006 -0.00410 0.00000 0.00000 91 5YY 0.00000 0.00006 -0.00410 0.00000 0.00000 92 5ZZ 0.00000 0.00006 -0.00410 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11125 82 3S 0.00000 1.18104 83 3PX 0.00000 0.00000 0.94686 84 3PY 0.00000 0.00000 0.00000 0.94686 85 3PZ -0.10273 0.00000 0.00000 0.00000 0.94686 86 4S 0.00000 0.42645 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.31307 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.31307 0.00000 89 4PZ -0.01543 0.00000 0.00000 0.00000 0.31307 90 5XX 0.00000 -0.01022 0.00000 0.00000 0.00000 91 5YY 0.00000 -0.01022 0.00000 0.00000 0.00000 92 5ZZ 0.00000 -0.01022 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.25193 87 4PX 0.00000 0.27161 88 4PY 0.00000 0.00000 0.27161 89 4PZ 0.00000 0.00000 0.00000 0.27161 90 5XX -0.00330 0.00000 0.00000 0.00000 0.00119 91 5YY -0.00330 0.00000 0.00000 0.00000 0.00020 92 5ZZ -0.00330 0.00000 0.00000 0.00000 0.00020 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 5YY 0.00119 92 5ZZ 0.00020 0.00119 93 5XY 0.00000 0.00000 0.00078 94 5XZ 0.00000 0.00000 0.00000 0.00078 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00078 Gross orbital populations: 1 1 1 Al 1S 1.99883 2 2S 1.99005 3 2PX 1.98803 4 2PY 1.98803 5 2PZ 1.98803 6 3S 0.83004 7 3PX 0.40406 8 3PY 0.40406 9 3PZ 0.40406 10 4S -0.04713 11 4PX 0.07564 12 4PY 0.07564 13 4PZ 0.07564 14 5XX 0.01046 15 5YY 0.01046 16 5ZZ 0.01046 17 5XY 0.08336 18 5XZ 0.08336 19 5YZ 0.08336 20 2 Cl 1S 1.99864 21 2S 1.98825 22 2PX 1.99124 23 2PY 1.99124 24 2PZ 1.99124 25 3S 1.44296 26 3PX 1.21388 27 3PY 1.21388 28 3PZ 1.21388 29 4S 0.55739 30 4PX 0.60737 31 4PY 0.60737 32 4PZ 0.60737 33 5XX -0.01496 34 5YY -0.01496 35 5ZZ -0.01496 36 5XY 0.00203 37 5XZ 0.00203 38 5YZ 0.00203 39 3 Cl 1S 1.99864 40 2S 1.98825 41 2PX 1.99124 42 2PY 1.99124 43 2PZ 1.99124 44 3S 1.44296 45 3PX 1.21388 46 3PY 1.21388 47 3PZ 1.21388 48 4S 0.55739 49 4PX 0.60737 50 4PY 0.60737 51 4PZ 0.60737 52 5XX -0.01496 53 5YY -0.01496 54 5ZZ -0.01496 55 5XY 0.00203 56 5XZ 0.00203 57 5YZ 0.00203 58 4 Cl 1S 1.99864 59 2S 1.98825 60 2PX 1.99124 61 2PY 1.99124 62 2PZ 1.99124 63 3S 1.44296 64 3PX 1.21388 65 3PY 1.21388 66 3PZ 1.21388 67 4S 0.55739 68 4PX 0.60737 69 4PY 0.60737 70 4PZ 0.60737 71 5XX -0.01496 72 5YY -0.01496 73 5ZZ -0.01496 74 5XY 0.00203 75 5XZ 0.00203 76 5YZ 0.00203 77 5 Cl 1S 1.99864 78 2S 1.98825 79 2PX 1.99124 80 2PY 1.99124 81 2PZ 1.99124 82 3S 1.44296 83 3PX 1.21388 84 3PY 1.21388 85 3PZ 1.21388 86 4S 0.55739 87 4PX 0.60737 88 4PY 0.60737 89 4PZ 0.60737 90 5XX -0.01496 91 5YY -0.01496 92 5ZZ -0.01496 93 5XY 0.00203 94 5XZ 0.00203 95 5YZ 0.00203 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.112963 0.335874 0.335874 0.335874 0.335874 2 Cl 0.335874 17.124675 -0.024888 -0.024888 -0.024888 3 Cl 0.335874 -0.024888 17.124675 -0.024888 -0.024888 4 Cl 0.335874 -0.024888 -0.024888 17.124675 -0.024888 5 Cl 0.335874 -0.024888 -0.024888 -0.024888 17.124675 Mulliken charges: 1 1 Al 0.543542 2 Cl -0.385886 3 Cl -0.385886 4 Cl -0.385886 5 Cl -0.385886 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543542 2 Cl -0.385886 3 Cl -0.385886 4 Cl -0.385886 5 Cl -0.385886 Electronic spatial extent (au): = 1320.2037 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= -75.9700 YY= -75.9700 ZZ= -75.9700 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= -11.9981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.9433 YYYY= -607.9433 ZZZZ= -607.9433 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.3677 XXZZ= -208.3677 YYZZ= -208.3677 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.730125216076D+02 E-N=-5.915357156857D+03 KE= 2.076976507984D+03 Symmetry A KE= 6.384502527363D+02 Symmetry B1 KE= 4.795087517493D+02 Symmetry B2 KE= 4.795087517493D+02 Symmetry B3 KE= 4.795087517493D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.364379 136.906656 2 (T2)--O -101.364378 136.906918 3 (T2)--O -101.364378 136.906918 4 (T2)--O -101.364378 136.906918 5 (A1)--O -55.962269 79.150220 6 (A1)--O -9.282511 21.544705 7 (T2)--O -9.282494 21.544989 8 (T2)--O -9.282494 21.544989 9 (T2)--O -9.282494 21.544989 10 (T2)--O -7.042512 20.539017 11 (T2)--O -7.042512 20.539017 12 (T2)--O -7.042512 20.539017 13 (A1)--O -7.042480 20.544377 14 (T2)--O -7.038503 20.547049 15 (T2)--O -7.038503 20.547049 16 (T2)--O -7.038503 20.547049 17 (T1)--O -7.038490 20.549247 18 (T1)--O -7.038490 20.549247 19 (T1)--O -7.038490 20.549247 20 (E)--O -7.038462 20.554105 21 (E)--O -7.038462 20.554105 22 (A1)--O -4.038507 10.774636 23 (T2)--O -2.592038 9.812015 24 (T2)--O -2.592038 9.812015 25 (T2)--O -2.592038 9.812015 26 (A1)--O -0.656229 2.901369 27 (T2)--O -0.636110 3.136422 28 (T2)--O -0.636110 3.136422 29 (T2)--O -0.636110 3.136422 30 (A1)--O -0.288383 2.073707 31 (T2)--O -0.218278 2.124583 32 (T2)--O -0.218278 2.124583 33 (T2)--O -0.218278 2.124583 34 (E)--O -0.173218 2.110624 35 (E)--O -0.173218 2.110624 36 (T2)--O -0.166631 2.224394 37 (T2)--O -0.166631 2.224394 38 (T2)--O -0.166631 2.224394 39 (T1)--O -0.146356 2.369741 40 (T1)--O -0.146356 2.369741 41 (T1)--O -0.146356 2.369741 42 (A1)--V 0.165343 2.107153 43 (T2)--V 0.216479 1.181088 44 (T2)--V 0.216479 1.181088 45 (T2)--V 0.216479 1.181088 46 (A1)--V 0.258730 1.296243 47 (T2)--V 0.337594 1.584929 48 (T2)--V 0.337594 1.584929 49 (T2)--V 0.337594 1.584929 50 (T2)--V 0.508225 1.966014 51 (T2)--V 0.508225 1.966014 52 (T2)--V 0.508225 1.966014 53 (E)--V 0.534727 2.291922 54 (E)--V 0.534727 2.291922 55 (A1)--V 0.561255 2.664178 56 (E)--V 0.613074 1.884466 57 (E)--V 0.613074 1.884466 58 (T2)--V 0.650742 2.197103 59 (T2)--V 0.650742 2.197103 60 (T2)--V 0.650742 2.197103 61 (T1)--V 0.684037 2.859682 62 (T1)--V 0.684037 2.859682 63 (T1)--V 0.684037 2.859682 64 (T2)--V 0.776402 2.624418 65 (T2)--V 0.776402 2.624418 66 (T2)--V 0.776402 2.624418 67 (T2)--V 0.816722 3.102250 68 (T2)--V 0.816722 3.102250 69 (T2)--V 0.816722 3.102250 70 (A1)--V 0.861307 2.357431 71 (T1)--V 1.026890 2.645691 72 (T1)--V 1.026890 2.645691 73 (T1)--V 1.026890 2.645691 74 (E)--V 1.040701 2.627253 75 (E)--V 1.040701 2.627253 76 (T1)--V 1.041047 2.629392 77 (T1)--V 1.041047 2.629392 78 (T1)--V 1.041047 2.629392 79 (T2)--V 1.044768 2.652397 80 (T2)--V 1.044768 2.652397 81 (T2)--V 1.044768 2.652397 82 (T2)--V 1.146438 2.758285 83 (T2)--V 1.146438 2.758285 84 (T2)--V 1.146438 2.758285 85 (E)--V 1.183337 2.650967 86 (E)--V 1.183337 2.650967 87 (A1)--V 1.244426 3.239903 88 (T2)--V 1.426346 3.071690 89 (T2)--V 1.426346 3.071690 90 (T2)--V 1.426346 3.071690 91 (A1)--V 2.268518 6.197528 92 (T2)--V 4.426993 14.889772 93 (T2)--V 4.426993 14.889772 94 (T2)--V 4.426993 14.889772 95 (A1)--V 4.475956 14.845575 Total kinetic energy from orbitals= 2.076976507984D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 27575 in NPA, 36429 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -52.46151 2 Al 1 S Cor( 2S) 1.99995 -7.50527 3 Al 1 S Val( 3S) 0.57325 0.00693 4 Al 1 S Ryd( 4S) 0.00066 0.33805 5 Al 1 S Ryd( 5S) 0.00001 2.12782 6 Al 1 px Cor( 2p) 2.00000 -2.58902 7 Al 1 px Val( 3p) 0.31376 0.16901 8 Al 1 px Ryd( 4p) 0.00599 0.32699 9 Al 1 py Cor( 2p) 2.00000 -2.58902 10 Al 1 py Val( 3p) 0.31376 0.16901 11 Al 1 py Ryd( 4p) 0.00599 0.32699 12 Al 1 pz Cor( 2p) 2.00000 -2.58902 13 Al 1 pz Val( 3p) 0.31376 0.16901 14 Al 1 pz Ryd( 4p) 0.00599 0.32699 15 Al 1 dxy Ryd( 3d) 0.01211 0.83729 16 Al 1 dxz Ryd( 3d) 0.01211 0.83729 17 Al 1 dyz Ryd( 3d) 0.01211 0.83729 18 Al 1 dx2y2 Ryd( 3d) 0.00769 0.68037 19 Al 1 dz2 Ryd( 3d) 0.00769 0.68037 20 Cl 2 S Cor( 1S) 2.00000 -100.26933 21 Cl 2 S Cor( 2S) 1.99983 -10.06460 22 Cl 2 S Val( 3S) 1.90343 -0.88185 23 Cl 2 S Ryd( 4S) 0.00049 0.79150 24 Cl 2 S Ryd( 5S) 0.00001 4.42538 25 Cl 2 px Cor( 2p) 1.99998 -7.03513 26 Cl 2 px Val( 3p) 1.89786 -0.16772 27 Cl 2 px Ryd( 4p) 0.00046 0.67406 28 Cl 2 py Cor( 2p) 1.99998 -7.03513 29 Cl 2 py Val( 3p) 1.89786 -0.16772 30 Cl 2 py Ryd( 4p) 0.00046 0.67406 31 Cl 2 pz Cor( 2p) 1.99998 -7.03513 32 Cl 2 pz Val( 3p) 1.89786 -0.16772 33 Cl 2 pz Ryd( 4p) 0.00046 0.67406 34 Cl 2 dxy Ryd( 3d) 0.00134 1.09145 35 Cl 2 dxz Ryd( 3d) 0.00134 1.09145 36 Cl 2 dyz Ryd( 3d) 0.00134 1.09145 37 Cl 2 dx2y2 Ryd( 3d) 0.00056 1.04949 38 Cl 2 dz2 Ryd( 3d) 0.00056 1.04949 39 Cl 3 S Cor( 1S) 2.00000 -100.26933 40 Cl 3 S Cor( 2S) 1.99983 -10.06460 41 Cl 3 S Val( 3S) 1.90343 -0.88185 42 Cl 3 S Ryd( 4S) 0.00049 0.79150 43 Cl 3 S Ryd( 5S) 0.00001 4.42538 44 Cl 3 px Cor( 2p) 1.99998 -7.03513 45 Cl 3 px Val( 3p) 1.89786 -0.16772 46 Cl 3 px Ryd( 4p) 0.00046 0.67406 47 Cl 3 py Cor( 2p) 1.99998 -7.03513 48 Cl 3 py Val( 3p) 1.89786 -0.16772 49 Cl 3 py Ryd( 4p) 0.00046 0.67406 50 Cl 3 pz Cor( 2p) 1.99998 -7.03513 51 Cl 3 pz Val( 3p) 1.89786 -0.16772 52 Cl 3 pz Ryd( 4p) 0.00046 0.67406 53 Cl 3 dxy Ryd( 3d) 0.00134 1.09145 54 Cl 3 dxz Ryd( 3d) 0.00134 1.09145 55 Cl 3 dyz Ryd( 3d) 0.00134 1.09145 56 Cl 3 dx2y2 Ryd( 3d) 0.00056 1.04949 57 Cl 3 dz2 Ryd( 3d) 0.00056 1.04949 58 Cl 4 S Cor( 1S) 2.00000 -100.26933 59 Cl 4 S Cor( 2S) 1.99983 -10.06460 60 Cl 4 S Val( 3S) 1.90343 -0.88185 61 Cl 4 S Ryd( 4S) 0.00049 0.79150 62 Cl 4 S Ryd( 5S) 0.00001 4.42538 63 Cl 4 px Cor( 2p) 1.99998 -7.03513 64 Cl 4 px Val( 3p) 1.89786 -0.16772 65 Cl 4 px Ryd( 4p) 0.00046 0.67406 66 Cl 4 py Cor( 2p) 1.99998 -7.03513 67 Cl 4 py Val( 3p) 1.89786 -0.16772 68 Cl 4 py Ryd( 4p) 0.00046 0.67406 69 Cl 4 pz Cor( 2p) 1.99998 -7.03513 70 Cl 4 pz Val( 3p) 1.89786 -0.16772 71 Cl 4 pz Ryd( 4p) 0.00046 0.67406 72 Cl 4 dxy Ryd( 3d) 0.00134 1.09145 73 Cl 4 dxz Ryd( 3d) 0.00134 1.09145 74 Cl 4 dyz Ryd( 3d) 0.00134 1.09145 75 Cl 4 dx2y2 Ryd( 3d) 0.00056 1.04949 76 Cl 4 dz2 Ryd( 3d) 0.00056 1.04949 77 Cl 5 S Cor( 1S) 2.00000 -100.26933 78 Cl 5 S Cor( 2S) 1.99983 -10.06460 79 Cl 5 S Val( 3S) 1.90343 -0.88185 80 Cl 5 S Ryd( 4S) 0.00049 0.79150 81 Cl 5 S Ryd( 5S) 0.00001 4.42538 82 Cl 5 px Cor( 2p) 1.99998 -7.03513 83 Cl 5 px Val( 3p) 1.89786 -0.16772 84 Cl 5 px Ryd( 4p) 0.00046 0.67406 85 Cl 5 py Cor( 2p) 1.99998 -7.03513 86 Cl 5 py Val( 3p) 1.89786 -0.16772 87 Cl 5 py Ryd( 4p) 0.00046 0.67406 88 Cl 5 pz Cor( 2p) 1.99998 -7.03513 89 Cl 5 pz Val( 3p) 1.89786 -0.16772 90 Cl 5 pz Ryd( 4p) 0.00046 0.67406 91 Cl 5 dxy Ryd( 3d) 0.00134 1.09145 92 Cl 5 dxz Ryd( 3d) 0.00134 1.09145 93 Cl 5 dyz Ryd( 3d) 0.00134 1.09145 94 Cl 5 dx2y2 Ryd( 3d) 0.00056 1.04949 95 Cl 5 dz2 Ryd( 3d) 0.00056 1.04949 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.41516 9.99995 1.51455 0.07035 11.58484 Cl 2 -0.60379 9.99977 7.59702 0.00701 17.60379 Cl 3 -0.60379 9.99977 7.59702 0.00701 17.60379 Cl 4 -0.60379 9.99977 7.59702 0.00701 17.60379 Cl 5 -0.60379 9.99977 7.59702 0.00701 17.60379 ======================================================================= * Total * -1.00000 49.99901 31.90262 0.09837 82.00000 Natural Population -------------------------------------------------------- Core 49.99901 ( 99.9980% of 50) Valence 31.90262 ( 99.6957% of 32) Natural Minimal Basis 81.90163 ( 99.8800% of 82) Natural Rydberg Basis 0.09837 ( 0.1200% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.57)3p( 0.94)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.90)3p( 5.69)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.69)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.69)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.69)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.53075 0.46925 25 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99901 ( 99.998% of 50) Valence Lewis 31.53174 ( 98.537% of 32) ================== ============================ Total Lewis 81.53075 ( 99.428% of 82) ----------------------------------------------------- Valence non-Lewis 0.38181 ( 0.466% of 82) Rydberg non-Lewis 0.08744 ( 0.107% of 82) ================== ============================ Total non-Lewis 0.46925 ( 0.572% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98211) BD ( 1)Al 1 -Cl 2 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0962 0.0962 0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 2 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0249 0.0249 0.0249 0.0000 0.0000 2. (1.98211) BD ( 1)Al 1 -Cl 3 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 3 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0249 -0.0249 -0.0249 0.0000 0.0000 3. (1.98211) BD ( 1)Al 1 -Cl 4 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 4 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 -0.0249 0.0249 -0.0249 0.0000 0.0000 4. (1.98211) BD ( 1)Al 1 -Cl 5 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 5 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 -0.0249 -0.0249 0.0249 0.0000 0.0000 5. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99983) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99983) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99983) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.98975) LP ( 1)Cl 2 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 0.0001 0.3155 -0.0033 0.0001 0.3155 -0.0033 0.0001 0.3155 -0.0033 -0.0064 -0.0064 -0.0064 0.0000 0.0000 31. (1.95554) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7125 -0.0062 0.0000 0.7012 0.0061 0.0000 0.0113 0.0001 0.0001 0.0073 -0.0074 0.0157 -0.0002 32. (1.95554) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3983 -0.0035 0.0000 -0.4179 -0.0036 0.0000 0.8162 0.0071 0.0085 -0.0044 -0.0042 -0.0002 -0.0157 33. (1.98975) LP ( 1)Cl 3 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 -0.0001 -0.3155 0.0033 -0.0001 -0.3155 0.0033 0.0001 0.3155 -0.0033 -0.0064 0.0064 0.0064 0.0000 0.0000 34. (1.95554) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7125 -0.0062 0.0000 0.7012 0.0061 0.0000 -0.0113 -0.0001 -0.0001 0.0073 -0.0074 -0.0157 0.0002 35. (1.95554) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3983 0.0035 0.0000 0.4179 0.0036 0.0000 0.8162 0.0071 0.0085 0.0044 0.0042 -0.0002 -0.0157 36. (1.98975) LP ( 1)Cl 4 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 -0.0001 -0.3155 0.0033 0.0001 0.3155 -0.0033 -0.0001 -0.3155 0.0033 0.0064 -0.0064 0.0064 0.0000 0.0000 37. (1.95554) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 0.0062 0.0000 0.7012 0.0061 0.0000 -0.0113 -0.0001 -0.0001 0.0073 0.0074 0.0157 -0.0002 38. (1.95554) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3983 -0.0035 0.0000 0.4179 0.0036 0.0000 0.8162 0.0071 0.0085 0.0044 -0.0042 0.0002 0.0157 39. (1.98975) LP ( 1)Cl 5 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 0.0001 0.3155 -0.0033 -0.0001 -0.3155 0.0033 -0.0001 -0.3155 0.0033 0.0064 0.0064 -0.0064 0.0000 0.0000 40. (1.95554) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 0.0062 0.0000 0.7012 0.0061 0.0000 0.0113 0.0001 0.0001 0.0073 0.0074 -0.0157 0.0002 41. (1.95554) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3983 0.0035 0.0000 -0.4179 -0.0036 0.0000 0.8162 0.0071 0.0085 -0.0044 0.0042 0.0002 0.0157 42. (0.02078) RY*( 1)Al 1 s( 0.00%)p 1.00( 33.91%)d 1.95( 66.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5472 0.8129 0.0000 0.0000 0.0000 0.0000 43. (0.02078) RY*( 2)Al 1 s( 0.00%)p 1.00( 33.91%)d 1.95( 66.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5472 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 0.0000 44. (0.02078) RY*( 3)Al 1 s( 0.00%)p 1.00( 33.91%)d 1.95( 66.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 45. (0.00769) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 46. (0.00769) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 47. (0.00153) RY*( 6)Al 1 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8340 0.5496 0.0000 0.0000 0.0000 0.0000 48. (0.00153) RY*( 7)Al 1 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5496 0.0000 0.0000 49. (0.00153) RY*( 8)Al 1 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8340 0.0000 0.0000 0.0000 0.0000 0.5496 0.0000 0.0000 0.0000 50. (0.00067) RY*( 9)Al 1 s(100.00%) 0.0000 0.0000 -0.0043 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00001) RY*(10)Al 1 s(100.00%) 52. (0.00055) RY*( 1)Cl 2 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 -0.0010 -0.3267 0.0000 -0.0010 -0.3267 0.0000 -0.0010 -0.3267 0.0530 0.0530 0.0530 0.0000 0.0000 53. (0.00015) RY*( 2)Cl 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0266 0.0000 0.0078 -0.0270 0.0000 -0.0154 0.0536 0.5938 -0.2993 -0.2945 -0.0032 -0.6829 54. (0.00015) RY*( 3)Cl 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0465 0.0000 -0.0133 0.0463 0.0000 -0.0001 0.0002 0.0027 0.5129 -0.5157 0.6829 -0.0032 55. (0.00009) RY*( 4)Cl 2 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 56. (0.00009) RY*( 5)Cl 2 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 57. (0.00005) RY*( 6)Cl 2 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 58. (0.00001) RY*( 7)Cl 2 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 59. (0.00000) RY*( 8)Cl 2 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 60. (0.00001) RY*( 9)Cl 2 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 61. (0.00001) RY*(10)Cl 2 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 62. (0.00055) RY*( 1)Cl 3 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 0.0010 0.3267 0.0000 0.0010 0.3267 0.0000 -0.0010 -0.3267 0.0530 -0.0530 -0.0530 0.0000 0.0000 63. (0.00015) RY*( 2)Cl 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0266 0.0000 -0.0078 0.0270 0.0000 -0.0154 0.0536 0.5938 0.2993 0.2945 -0.0032 -0.6829 64. (0.00015) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0465 0.0000 0.0133 -0.0463 0.0000 -0.0001 0.0002 0.0027 -0.5129 0.5157 0.6829 -0.0032 65. (0.00009) RY*( 4)Cl 3 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 66. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 67. (0.00005) RY*( 6)Cl 3 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 68. (0.00001) RY*( 7)Cl 3 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 69. (0.00000) RY*( 8)Cl 3 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 70. (0.00001) RY*( 9)Cl 3 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 71. (0.00001) RY*(10)Cl 3 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 72. (0.00055) RY*( 1)Cl 4 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 0.0010 0.3267 0.0000 -0.0010 -0.3267 0.0000 0.0010 0.3267 -0.0530 0.0530 -0.0530 0.0000 0.0000 73. (0.00015) RY*( 2)Cl 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0266 0.0000 -0.0078 0.0270 0.0000 -0.0154 0.0536 0.5938 0.2993 -0.2945 0.0032 0.6829 74. (0.00015) RY*( 3)Cl 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0465 0.0000 -0.0133 0.0463 0.0000 0.0001 -0.0002 -0.0027 0.5129 0.5157 0.6829 -0.0032 75. (0.00009) RY*( 4)Cl 4 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 76. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 77. (0.00005) RY*( 6)Cl 4 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 78. (0.00001) RY*( 7)Cl 4 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 79. (0.00000) RY*( 8)Cl 4 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 80. (0.00001) RY*( 9)Cl 4 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 81. (0.00001) RY*(10)Cl 4 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 82. (0.00055) RY*( 1)Cl 5 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 -0.0010 -0.3267 0.0000 0.0010 0.3267 0.0000 0.0010 0.3267 -0.0530 -0.0530 0.0530 0.0000 0.0000 83. (0.00015) RY*( 2)Cl 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0266 0.0000 0.0078 -0.0270 0.0000 -0.0154 0.0536 0.5938 -0.2993 0.2945 0.0032 0.6829 84. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0465 0.0000 0.0133 -0.0463 0.0000 0.0001 -0.0002 -0.0027 -0.5129 -0.5157 0.6829 -0.0032 85. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 86. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 87. (0.00005) RY*( 6)Cl 5 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 88. (0.00001) RY*( 7)Cl 5 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 89. (0.00000) RY*( 8)Cl 5 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 90. (0.00001) RY*( 9)Cl 5 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 91. (0.00001) RY*(10)Cl 5 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 92. (0.09545) BD*( 1)Al 1 -Cl 2 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0962 0.0962 0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 2 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0249 0.0249 0.0249 0.0000 0.0000 93. (0.09545) BD*( 1)Al 1 -Cl 3 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 3 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0249 -0.0249 -0.0249 0.0000 0.0000 94. (0.09545) BD*( 1)Al 1 -Cl 4 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 4 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 -0.0249 0.0249 -0.0249 0.0000 0.0000 95. (0.09545) BD*( 1)Al 1 -Cl 5 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 5 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 -0.0249 -0.0249 0.0249 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 30. LP ( 1)Cl 2 -- -- 54.7 45.0 -- -- -- -- 31. LP ( 2)Cl 2 -- -- 89.4 135.5 -- -- -- -- 32. LP ( 3)Cl 2 -- -- 35.3 226.4 -- -- -- -- 33. LP ( 1)Cl 3 -- -- 54.7 225.0 -- -- -- -- 34. LP ( 2)Cl 3 -- -- 90.6 135.5 -- -- -- -- 35. LP ( 3)Cl 3 -- -- 35.3 46.4 -- -- -- -- 36. LP ( 1)Cl 4 -- -- 125.3 135.0 -- -- -- -- 37. LP ( 2)Cl 4 -- -- 90.6 44.5 -- -- -- -- 38. LP ( 3)Cl 4 -- -- 35.3 133.6 -- -- -- -- 39. LP ( 1)Cl 5 -- -- 125.3 315.0 -- -- -- -- 40. LP ( 2)Cl 5 -- -- 89.4 44.5 -- -- -- -- 41. LP ( 3)Cl 5 -- -- 35.3 313.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 93. BD*( 1)Al 1 -Cl 3 1.37 0.80 0.030 1. BD ( 1)Al 1 -Cl 2 / 94. BD*( 1)Al 1 -Cl 4 1.37 0.80 0.030 1. BD ( 1)Al 1 -Cl 2 / 95. BD*( 1)Al 1 -Cl 5 1.37 0.80 0.030 2. BD ( 1)Al 1 -Cl 3 / 92. BD*( 1)Al 1 -Cl 2 1.37 0.80 0.030 2. BD ( 1)Al 1 -Cl 3 / 94. BD*( 1)Al 1 -Cl 4 1.37 0.80 0.030 2. BD ( 1)Al 1 -Cl 3 / 95. BD*( 1)Al 1 -Cl 5 1.37 0.80 0.030 3. BD ( 1)Al 1 -Cl 4 / 92. BD*( 1)Al 1 -Cl 2 1.37 0.80 0.030 3. BD ( 1)Al 1 -Cl 4 / 93. BD*( 1)Al 1 -Cl 3 1.37 0.80 0.030 3. BD ( 1)Al 1 -Cl 4 / 95. BD*( 1)Al 1 -Cl 5 1.37 0.80 0.030 4. BD ( 1)Al 1 -Cl 5 / 92. BD*( 1)Al 1 -Cl 2 1.37 0.80 0.030 4. BD ( 1)Al 1 -Cl 5 / 93. BD*( 1)Al 1 -Cl 3 1.37 0.80 0.030 4. BD ( 1)Al 1 -Cl 5 / 94. BD*( 1)Al 1 -Cl 4 1.37 0.80 0.030 11. CR ( 2)Cl 2 / 42. RY*( 1)Al 1 0.62 10.72 0.073 11. CR ( 2)Cl 2 / 43. RY*( 2)Al 1 0.62 10.72 0.073 11. CR ( 2)Cl 2 / 44. RY*( 3)Al 1 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 42. RY*( 1)Al 1 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 43. RY*( 2)Al 1 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 44. RY*( 3)Al 1 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 42. RY*( 1)Al 1 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 43. RY*( 2)Al 1 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 44. RY*( 3)Al 1 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 42. RY*( 1)Al 1 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 43. RY*( 2)Al 1 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 44. RY*( 3)Al 1 0.62 10.72 0.073 30. LP ( 1)Cl 2 / 42. RY*( 1)Al 1 0.76 1.33 0.028 30. LP ( 1)Cl 2 / 43. RY*( 2)Al 1 0.76 1.33 0.028 30. LP ( 1)Cl 2 / 44. RY*( 3)Al 1 0.76 1.33 0.028 31. LP ( 2)Cl 2 / 45. RY*( 4)Al 1 0.95 0.84 0.025 31. LP ( 2)Cl 2 / 94. BD*( 1)Al 1 -Cl 4 4.34 0.45 0.040 31. LP ( 2)Cl 2 / 95. BD*( 1)Al 1 -Cl 5 4.48 0.45 0.041 32. LP ( 3)Cl 2 / 46. RY*( 5)Al 1 0.95 0.84 0.025 32. LP ( 3)Cl 2 / 93. BD*( 1)Al 1 -Cl 3 5.88 0.45 0.047 32. LP ( 3)Cl 2 / 94. BD*( 1)Al 1 -Cl 4 1.54 0.45 0.024 32. LP ( 3)Cl 2 / 95. BD*( 1)Al 1 -Cl 5 1.40 0.45 0.023 33. LP ( 1)Cl 3 / 42. RY*( 1)Al 1 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 43. RY*( 2)Al 1 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 44. RY*( 3)Al 1 0.76 1.33 0.028 34. LP ( 2)Cl 3 / 45. RY*( 4)Al 1 0.95 0.84 0.025 34. LP ( 2)Cl 3 / 94. BD*( 1)Al 1 -Cl 4 4.48 0.45 0.041 34. LP ( 2)Cl 3 / 95. BD*( 1)Al 1 -Cl 5 4.34 0.45 0.040 35. LP ( 3)Cl 3 / 46. RY*( 5)Al 1 0.95 0.84 0.025 35. LP ( 3)Cl 3 / 92. BD*( 1)Al 1 -Cl 2 5.88 0.45 0.047 35. LP ( 3)Cl 3 / 94. BD*( 1)Al 1 -Cl 4 1.40 0.45 0.023 35. LP ( 3)Cl 3 / 95. BD*( 1)Al 1 -Cl 5 1.54 0.45 0.024 36. LP ( 1)Cl 4 / 42. RY*( 1)Al 1 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 43. RY*( 2)Al 1 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 44. RY*( 3)Al 1 0.76 1.33 0.028 37. LP ( 2)Cl 4 / 45. RY*( 4)Al 1 0.95 0.84 0.025 37. LP ( 2)Cl 4 / 92. BD*( 1)Al 1 -Cl 2 4.34 0.45 0.040 37. LP ( 2)Cl 4 / 93. BD*( 1)Al 1 -Cl 3 4.48 0.45 0.041 38. LP ( 3)Cl 4 / 46. RY*( 5)Al 1 0.95 0.84 0.025 38. LP ( 3)Cl 4 / 92. BD*( 1)Al 1 -Cl 2 1.54 0.45 0.024 38. LP ( 3)Cl 4 / 93. BD*( 1)Al 1 -Cl 3 1.40 0.45 0.023 38. LP ( 3)Cl 4 / 95. BD*( 1)Al 1 -Cl 5 5.88 0.45 0.047 39. LP ( 1)Cl 5 / 42. RY*( 1)Al 1 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 43. RY*( 2)Al 1 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 44. RY*( 3)Al 1 0.76 1.33 0.028 40. LP ( 2)Cl 5 / 45. RY*( 4)Al 1 0.95 0.84 0.025 40. LP ( 2)Cl 5 / 92. BD*( 1)Al 1 -Cl 2 4.48 0.45 0.041 40. LP ( 2)Cl 5 / 93. BD*( 1)Al 1 -Cl 3 4.34 0.45 0.040 41. LP ( 3)Cl 5 / 46. RY*( 5)Al 1 0.95 0.84 0.025 41. LP ( 3)Cl 5 / 92. BD*( 1)Al 1 -Cl 2 1.40 0.45 0.023 41. LP ( 3)Cl 5 / 93. BD*( 1)Al 1 -Cl 3 1.54 0.45 0.024 41. LP ( 3)Cl 5 / 94. BD*( 1)Al 1 -Cl 4 5.88 0.45 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl4) 1. BD ( 1)Al 1 -Cl 2 1.98211 -0.50508 93(g),94(g),95(g) 2. BD ( 1)Al 1 -Cl 3 1.98211 -0.50508 92(g),94(g),95(g) 3. BD ( 1)Al 1 -Cl 4 1.98211 -0.50508 92(g),93(g),95(g) 4. BD ( 1)Al 1 -Cl 5 1.98211 -0.50508 92(g),93(g),94(g) 5. CR ( 1)Al 1 2.00000 -52.46151 6. CR ( 2)Al 1 1.99995 -7.50526 7. CR ( 3)Al 1 2.00000 -2.58902 8. CR ( 4)Al 1 2.00000 -2.58902 9. CR ( 5)Al 1 2.00000 -2.58902 10. CR ( 1)Cl 2 2.00000 -100.26934 11. CR ( 2)Cl 2 1.99983 -10.06539 42(v),43(v),44(v) 12. CR ( 3)Cl 2 1.99998 -7.03513 13. CR ( 4)Cl 2 1.99998 -7.03513 14. CR ( 5)Cl 2 1.99998 -7.03513 15. CR ( 1)Cl 3 2.00000 -100.26934 16. CR ( 2)Cl 3 1.99983 -10.06539 42(v),43(v),44(v) 17. CR ( 3)Cl 3 1.99998 -7.03513 18. CR ( 4)Cl 3 1.99998 -7.03513 19. CR ( 5)Cl 3 1.99998 -7.03513 20. CR ( 1)Cl 4 2.00000 -100.26934 21. CR ( 2)Cl 4 1.99983 -10.06539 42(v),43(v),44(v) 22. CR ( 3)Cl 4 1.99998 -7.03513 23. CR ( 4)Cl 4 1.99998 -7.03513 24. CR ( 5)Cl 4 1.99998 -7.03513 25. CR ( 1)Cl 5 2.00000 -100.26934 26. CR ( 2)Cl 5 1.99983 -10.06539 42(v),43(v),44(v) 27. CR ( 3)Cl 5 1.99998 -7.03513 28. CR ( 4)Cl 5 1.99998 -7.03513 29. CR ( 5)Cl 5 1.99998 -7.03513 30. LP ( 1)Cl 2 1.98975 -0.68190 42(v),43(v),44(v) 31. LP ( 2)Cl 2 1.95554 -0.15896 95(v),94(v),45(v) 32. LP ( 3)Cl 2 1.95554 -0.15896 93(v),94(v),95(v),46(v) 33. LP ( 1)Cl 3 1.98975 -0.68190 42(v),43(v),44(v) 34. LP ( 2)Cl 3 1.95554 -0.15896 94(v),95(v),45(v) 35. LP ( 3)Cl 3 1.95554 -0.15896 92(v),95(v),94(v),46(v) 36. LP ( 1)Cl 4 1.98975 -0.68190 42(v),43(v),44(v) 37. LP ( 2)Cl 4 1.95554 -0.15896 93(v),92(v),45(v) 38. LP ( 3)Cl 4 1.95554 -0.15896 95(v),92(v),93(v),46(v) 39. LP ( 1)Cl 5 1.98975 -0.68190 42(v),43(v),44(v) 40. LP ( 2)Cl 5 1.95554 -0.15896 92(v),93(v),45(v) 41. LP ( 3)Cl 5 1.95554 -0.15896 94(v),93(v),92(v),46(v) 42. RY*( 1)Al 1 0.02078 0.65082 43. RY*( 2)Al 1 0.02078 0.65082 44. RY*( 3)Al 1 0.02078 0.65082 45. RY*( 4)Al 1 0.00769 0.68037 46. RY*( 5)Al 1 0.00769 0.68037 47. RY*( 6)Al 1 0.00153 0.45739 48. RY*( 7)Al 1 0.00153 0.45739 49. RY*( 8)Al 1 0.00153 0.45739 50. RY*( 9)Al 1 0.00067 0.33853 51. RY*( 10)Al 1 0.00001 2.12753 52. RY*( 1)Cl 2 0.00055 0.88024 53. RY*( 2)Cl 2 0.00015 1.05788 54. RY*( 3)Cl 2 0.00015 1.05788 55. RY*( 4)Cl 2 0.00009 0.70232 56. RY*( 5)Cl 2 0.00009 0.70232 57. RY*( 6)Cl 2 0.00005 0.79015 58. RY*( 7)Cl 2 0.00001 0.98927 59. RY*( 8)Cl 2 0.00000 4.42245 60. RY*( 9)Cl 2 0.00001 1.00463 61. RY*( 10)Cl 2 0.00001 1.00304 62. RY*( 1)Cl 3 0.00055 0.88024 63. RY*( 2)Cl 3 0.00015 1.05788 64. RY*( 3)Cl 3 0.00015 1.05788 65. RY*( 4)Cl 3 0.00009 0.70232 66. RY*( 5)Cl 3 0.00009 0.70232 67. RY*( 6)Cl 3 0.00005 0.79015 68. RY*( 7)Cl 3 0.00001 0.98927 69. RY*( 8)Cl 3 0.00000 4.42245 70. RY*( 9)Cl 3 0.00001 1.00463 71. RY*( 10)Cl 3 0.00001 1.00304 72. RY*( 1)Cl 4 0.00055 0.88024 73. RY*( 2)Cl 4 0.00015 1.05788 74. RY*( 3)Cl 4 0.00015 1.05788 75. RY*( 4)Cl 4 0.00009 0.70232 76. RY*( 5)Cl 4 0.00009 0.70232 77. RY*( 6)Cl 4 0.00005 0.79015 78. RY*( 7)Cl 4 0.00001 0.98927 79. RY*( 8)Cl 4 0.00000 4.42245 80. RY*( 9)Cl 4 0.00001 1.00463 81. RY*( 10)Cl 4 0.00001 1.00304 82. RY*( 1)Cl 5 0.00055 0.88024 83. RY*( 2)Cl 5 0.00015 1.05788 84. RY*( 3)Cl 5 0.00015 1.05788 85. RY*( 4)Cl 5 0.00009 0.70232 86. RY*( 5)Cl 5 0.00009 0.70232 87. RY*( 6)Cl 5 0.00005 0.79015 88. RY*( 7)Cl 5 0.00001 0.98927 89. RY*( 8)Cl 5 0.00000 4.42245 90. RY*( 9)Cl 5 0.00001 1.00463 91. RY*( 10)Cl 5 0.00001 1.00304 92. BD*( 1)Al 1 -Cl 2 0.09545 0.29338 93. BD*( 1)Al 1 -Cl 3 0.09545 0.29338 94. BD*( 1)Al 1 -Cl 4 0.09545 0.29338 95. BD*( 1)Al 1 -Cl 5 0.09545 0.29338 ------------------------------- Total Lewis 81.53075 ( 99.4277%) Valence non-Lewis 0.38181 ( 0.4656%) Rydberg non-Lewis 0.08744 ( 0.1066%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|Al1Cl4(1-)|HYT21 5|09-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||Title Card Required||-1,1|Al,0.,0.,0. 0000000021|Cl,-0.0000000008,-0.000000001,2.1769011136|Cl,0.,-2.0524020 503,-0.7256337027|Cl,-1.7774323142,1.0262010259,-0.7256337019|Cl,1.777 432315,1.0262010254,-0.7256337006||Version=EM64W-G09RevD.01|State=1-A1 |HF=-2083.6164137|RMSD=3.069e-009|RMSF=6.062e-006|Dipole=0.,0.,0.|Quad rupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Al1),4C3(Cl1)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 11:49:00 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl4-_optf_pop.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,0.0000000021 Cl,0,-0.0000000008,-0.000000001,2.1769011136 Cl,0,0.,-2.0524020503,-0.7256337027 Cl,0,-1.7774323142,1.0262010259,-0.7256337019 Cl,0,1.777432315,1.0262010254,-0.7256337006 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1769 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1769 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1769 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.1769 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 2.176901 3 17 0 0.000000 -2.052402 -0.725634 4 17 0 -1.777432 1.026201 -0.725634 5 17 0 1.777432 1.026201 -0.725634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.176901 0.000000 3 Cl 2.176901 3.554865 0.000000 4 Cl 2.176901 3.554865 3.554865 0.000000 5 Cl 2.176901 3.554865 3.554865 3.554865 0.000000 Stoichiometry AlCl4(1-) Framework group TD[O(Al),4C3(Cl)] 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 17 0 1.256834 1.256834 1.256834 3 17 0 -1.256834 -1.256834 1.256834 4 17 0 -1.256834 1.256834 -1.256834 5 17 0 1.256834 -1.256834 -1.256834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1436409 1.1436409 1.1436409 Standard basis: 6-31G(d,p) (6D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 26 symmetry adapted basis functions of A symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 23 symmetry adapted basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of B3 symmetry. 95 basis functions, 260 primitive gaussians, 95 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 473.0125216076 Hartrees. NAtoms= 5 NActive= 5 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= 95 RedAO= T EigKep= 9.82D-03 NBF= 26 23 23 23 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 26 23 23 23 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hyt215\Desktop\Introduction to Molecular Modelling 2\alcl4-_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=13060057. 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) = -2083.61641374 A.U. after 1 cycles NFock= 1 Conv=0.50D-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 95 NBasis= 95 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 95 NOA= 41 NOB= 41 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=13015672. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.46D-14 1.11D-08 XBig12= 3.96D+01 2.86D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.46D-14 1.11D-08 XBig12= 3.94D+00 6.33D-01. 9 vectors produced by pass 2 Test12= 2.46D-14 1.11D-08 XBig12= 1.52D-01 1.22D-01. 9 vectors produced by pass 3 Test12= 2.46D-14 1.11D-08 XBig12= 9.15D-03 2.25D-02. 9 vectors produced by pass 4 Test12= 2.46D-14 1.11D-08 XBig12= 2.40D-05 1.48D-03. 9 vectors produced by pass 5 Test12= 2.46D-14 1.11D-08 XBig12= 1.00D-07 8.71D-05. 9 vectors produced by pass 6 Test12= 2.46D-14 1.11D-08 XBig12= 1.20D-10 3.07D-06. 4 vectors produced by pass 7 Test12= 2.46D-14 1.11D-08 XBig12= 1.12D-13 7.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 67 with 9 vectors. Isotropic polarizability for W= 0.000000 58.24 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36438-101.36438-101.36438-101.36438 -55.96227 Alpha occ. eigenvalues -- -9.28251 -9.28249 -9.28249 -9.28249 -7.04251 Alpha occ. eigenvalues -- -7.04251 -7.04251 -7.04248 -7.03850 -7.03850 Alpha occ. eigenvalues -- -7.03850 -7.03849 -7.03849 -7.03849 -7.03846 Alpha occ. eigenvalues -- -7.03846 -4.03851 -2.59204 -2.59204 -2.59204 Alpha occ. eigenvalues -- -0.65623 -0.63611 -0.63611 -0.63611 -0.28838 Alpha occ. eigenvalues -- -0.21828 -0.21828 -0.21828 -0.17322 -0.17322 Alpha occ. eigenvalues -- -0.16663 -0.16663 -0.16663 -0.14636 -0.14636 Alpha occ. eigenvalues -- -0.14636 Alpha virt. eigenvalues -- 0.16534 0.21648 0.21648 0.21648 0.25873 Alpha virt. eigenvalues -- 0.33759 0.33759 0.33759 0.50823 0.50823 Alpha virt. eigenvalues -- 0.50823 0.53473 0.53473 0.56125 0.61307 Alpha virt. eigenvalues -- 0.61307 0.65074 0.65074 0.65074 0.68404 Alpha virt. eigenvalues -- 0.68404 0.68404 0.77640 0.77640 0.77640 Alpha virt. eigenvalues -- 0.81672 0.81672 0.81672 0.86131 1.02689 Alpha virt. eigenvalues -- 1.02689 1.02689 1.04070 1.04070 1.04105 Alpha virt. eigenvalues -- 1.04105 1.04105 1.04477 1.04477 1.04477 Alpha virt. eigenvalues -- 1.14644 1.14644 1.14644 1.18334 1.18334 Alpha virt. eigenvalues -- 1.24443 1.42635 1.42635 1.42635 2.26852 Alpha virt. eigenvalues -- 4.42699 4.42699 4.42699 4.47596 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -101.36438-101.36438-101.36438-101.36438 -55.96227 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99681 2 2S -0.00003 0.00000 0.00000 0.00000 0.01265 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 6 3S 0.00019 0.00000 0.00000 0.00000 -0.02703 7 3PX 0.00000 0.00009 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 9 3PZ 0.00000 0.00000 0.00009 0.00000 0.00000 10 4S -0.00052 0.00000 0.00000 0.00000 0.00210 11 4PX 0.00000 -0.00019 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00019 0.00000 13 4PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 14 5XX -0.00003 0.00000 0.00000 0.00000 0.00928 15 5YY -0.00003 0.00000 0.00000 0.00000 0.00928 16 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00928 17 5XY 0.00000 0.00000 0.00007 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00007 0.00000 19 5YZ 0.00000 0.00007 0.00000 0.00000 0.00000 20 2 Cl 1S 0.49800 0.49800 0.49800 0.49800 0.00000 21 2S 0.00758 0.00758 0.00758 0.00758 -0.00003 22 2PX -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 23 2PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 24 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 25 3S -0.01054 -0.01052 -0.01052 -0.01052 0.00017 26 3PX 0.00001 0.00001 0.00002 0.00002 0.00008 27 3PY 0.00001 0.00002 0.00002 0.00001 0.00008 28 3PZ 0.00001 0.00002 0.00001 0.00002 0.00008 29 4S 0.00095 0.00088 0.00088 0.00088 0.00099 30 4PX -0.00003 0.00000 -0.00002 -0.00002 -0.00048 31 4PY -0.00003 -0.00002 -0.00002 0.00000 -0.00048 32 4PZ -0.00003 -0.00002 0.00000 -0.00002 -0.00048 33 5XX 0.00377 0.00376 0.00376 0.00376 -0.00016 34 5YY 0.00377 0.00376 0.00376 0.00376 -0.00016 35 5ZZ 0.00377 0.00376 0.00376 0.00376 -0.00016 36 5XY 0.00000 0.00000 -0.00001 0.00000 -0.00007 37 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 38 5YZ 0.00000 -0.00001 0.00000 0.00000 -0.00007 39 3 Cl 1S 0.49800 -0.49800 0.49800 -0.49800 0.00000 40 2S 0.00758 -0.00758 0.00758 -0.00758 -0.00003 41 2PX 0.00001 -0.00001 0.00001 -0.00001 0.00002 42 2PY 0.00001 -0.00001 0.00001 -0.00001 0.00002 43 2PZ -0.00001 0.00001 -0.00001 0.00001 -0.00002 44 3S -0.01054 0.01052 -0.01052 0.01052 0.00017 45 3PX -0.00001 0.00001 -0.00002 0.00002 -0.00008 46 3PY -0.00001 0.00002 -0.00002 0.00001 -0.00008 47 3PZ 0.00001 -0.00002 0.00001 -0.00002 0.00008 48 4S 0.00095 -0.00088 0.00088 -0.00088 0.00099 49 4PX 0.00003 0.00000 0.00002 -0.00002 0.00048 50 4PY 0.00003 -0.00002 0.00002 0.00000 0.00048 51 4PZ -0.00003 0.00002 0.00000 0.00002 -0.00048 52 5XX 0.00377 -0.00376 0.00376 -0.00376 -0.00016 53 5YY 0.00377 -0.00376 0.00376 -0.00376 -0.00016 54 5ZZ 0.00377 -0.00376 0.00376 -0.00376 -0.00016 55 5XY 0.00000 0.00000 -0.00001 0.00000 -0.00007 56 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00007 57 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00007 58 4 Cl 1S 0.49800 -0.49800 -0.49800 0.49800 0.00000 59 2S 0.00758 -0.00758 -0.00758 0.00758 -0.00003 60 2PX 0.00001 -0.00001 -0.00001 0.00001 0.00002 61 2PY -0.00001 0.00001 0.00001 -0.00001 -0.00002 62 2PZ 0.00001 -0.00001 -0.00001 0.00001 0.00002 63 3S -0.01054 0.01052 0.01052 -0.01052 0.00017 64 3PX -0.00001 0.00001 0.00002 -0.00002 -0.00008 65 3PY 0.00001 -0.00002 -0.00002 0.00001 0.00008 66 3PZ -0.00001 0.00002 0.00001 -0.00002 -0.00008 67 4S 0.00095 -0.00088 -0.00088 0.00088 0.00099 68 4PX 0.00003 0.00000 -0.00002 0.00002 0.00048 69 4PY -0.00003 0.00002 0.00002 0.00000 -0.00048 70 4PZ 0.00003 -0.00002 0.00000 0.00002 0.00048 71 5XX 0.00377 -0.00376 -0.00376 0.00376 -0.00016 72 5YY 0.00377 -0.00376 -0.00376 0.00376 -0.00016 73 5ZZ 0.00377 -0.00376 -0.00376 0.00376 -0.00016 74 5XY 0.00000 0.00000 -0.00001 0.00000 0.00007 75 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 76 5YZ 0.00000 -0.00001 0.00000 0.00000 0.00007 77 5 Cl 1S 0.49800 0.49800 -0.49800 -0.49800 0.00000 78 2S 0.00758 0.00758 -0.00758 -0.00758 -0.00003 79 2PX -0.00001 -0.00001 0.00001 0.00001 -0.00002 80 2PY 0.00001 0.00001 -0.00001 -0.00001 0.00002 81 2PZ 0.00001 0.00001 -0.00001 -0.00001 0.00002 82 3S -0.01054 -0.01052 0.01052 0.01052 0.00017 83 3PX 0.00001 0.00001 -0.00002 -0.00002 0.00008 84 3PY -0.00001 -0.00002 0.00002 0.00001 -0.00008 85 3PZ -0.00001 -0.00002 0.00001 0.00002 -0.00008 86 4S 0.00095 0.00088 -0.00088 -0.00088 0.00099 87 4PX -0.00003 0.00000 0.00002 0.00002 -0.00048 88 4PY 0.00003 0.00002 -0.00002 0.00000 0.00048 89 4PZ 0.00003 0.00002 0.00000 -0.00002 0.00048 90 5XX 0.00377 0.00376 -0.00376 -0.00376 -0.00016 91 5YY 0.00377 0.00376 -0.00376 -0.00376 -0.00016 92 5ZZ 0.00377 0.00376 -0.00376 -0.00376 -0.00016 93 5XY 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0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00001 0.00000 0.00000 0.00000 0.00000 87 4PX 0.00002 0.00000 0.00000 0.00001 0.00001 88 4PY 0.00000 0.00000 0.00000 0.00001 0.00002 89 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 2.11125 62 2PZ 0.00000 2.11125 63 3S 0.00000 0.00000 1.18104 64 3PX 0.00000 0.00000 0.00000 0.94686 65 3PY -0.10273 0.00000 0.00000 0.00000 0.94686 66 3PZ 0.00000 -0.10273 0.00000 0.00000 0.00000 67 4S 0.00000 0.00000 0.42645 0.00000 0.00000 68 4PX 0.00000 0.00000 0.00000 0.31307 0.00000 69 4PY -0.01543 0.00000 0.00000 0.00000 0.31307 70 4PZ 0.00000 -0.01543 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00000 -0.01022 0.00000 0.00000 72 5YY 0.00000 0.00000 -0.01022 0.00000 0.00000 73 5ZZ 0.00000 0.00000 -0.01022 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 -0.00001 -0.00001 83 3PX 0.00000 0.00000 -0.00001 -0.00002 -0.00003 84 3PY 0.00000 0.00000 -0.00001 -0.00003 -0.00002 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00000 0.00004 -0.00026 -0.00026 87 4PX 0.00002 0.00000 -0.00025 -0.00036 -0.00131 88 4PY 0.00001 0.00000 -0.00025 -0.00131 -0.00036 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.94686 67 4S 0.00000 0.25193 68 4PX 0.00000 0.00000 0.27161 69 4PY 0.00000 0.00000 0.00000 0.27161 70 4PZ 0.31307 0.00000 0.00000 0.00000 0.27161 71 5XX 0.00000 -0.00330 0.00000 0.00000 0.00000 72 5YY 0.00000 -0.00330 0.00000 0.00000 0.00000 73 5ZZ 0.00000 -0.00330 0.00000 0.00000 0.00000 74 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00001 0.00001 0.00000 79 2PX 0.00000 0.00000 0.00001 0.00002 0.00000 80 2PY 0.00000 0.00000 0.00002 0.00001 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00004 -0.00025 -0.00025 0.00000 83 3PX 0.00000 -0.00026 -0.00036 -0.00131 0.00000 84 3PY 0.00000 -0.00026 -0.00131 -0.00036 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00003 -0.00117 -0.00117 0.00000 87 4PX 0.00000 -0.00117 -0.00057 -0.00540 0.00000 88 4PY 0.00000 -0.00117 -0.00540 -0.00057 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00015 90 5XX 0.00000 -0.00001 0.00001 0.00003 0.00000 91 5YY 0.00000 -0.00001 0.00003 0.00001 0.00000 92 5ZZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 93 5XY 0.00000 -0.00001 0.00002 0.00002 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5XX 0.00119 72 5YY 0.00020 0.00119 73 5ZZ 0.00020 0.00020 0.00119 74 5XY 0.00000 0.00000 0.00000 0.00078 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00078 76 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S -0.00001 -0.00001 0.00001 -0.00001 0.00000 87 4PX 0.00001 0.00003 -0.00001 0.00002 0.00000 88 4PY 0.00003 0.00001 -0.00001 0.00002 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 92 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5YZ 0.00078 77 5 Cl 1S 0.00000 2.16049 78 2S 0.00000 -0.16494 2.38812 79 2PX 0.00000 0.00000 0.00000 2.11125 80 2PY 0.00000 0.00000 0.00000 0.00000 2.11125 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 0.00050 -0.14618 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 -0.10273 0.00000 84 3PY 0.00000 0.00000 0.00000 0.00000 -0.10273 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00000 0.00246 -0.07692 0.00000 0.00000 87 4PX 0.00000 0.00000 0.00000 -0.01543 0.00000 88 4PY 0.00000 0.00000 0.00000 0.00000 -0.01543 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 0.00006 -0.00410 0.00000 0.00000 91 5YY 0.00000 0.00006 -0.00410 0.00000 0.00000 92 5ZZ 0.00000 0.00006 -0.00410 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 2.11125 82 3S 0.00000 1.18104 83 3PX 0.00000 0.00000 0.94686 84 3PY 0.00000 0.00000 0.00000 0.94686 85 3PZ -0.10273 0.00000 0.00000 0.00000 0.94686 86 4S 0.00000 0.42645 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.31307 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.31307 0.00000 89 4PZ -0.01543 0.00000 0.00000 0.00000 0.31307 90 5XX 0.00000 -0.01022 0.00000 0.00000 0.00000 91 5YY 0.00000 -0.01022 0.00000 0.00000 0.00000 92 5ZZ 0.00000 -0.01022 0.00000 0.00000 0.00000 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4S 0.25193 87 4PX 0.00000 0.27161 88 4PY 0.00000 0.00000 0.27161 89 4PZ 0.00000 0.00000 0.00000 0.27161 90 5XX -0.00330 0.00000 0.00000 0.00000 0.00119 91 5YY -0.00330 0.00000 0.00000 0.00000 0.00020 92 5ZZ -0.00330 0.00000 0.00000 0.00000 0.00020 93 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 94 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 5YY 0.00119 92 5ZZ 0.00020 0.00119 93 5XY 0.00000 0.00000 0.00078 94 5XZ 0.00000 0.00000 0.00000 0.00078 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00078 Gross orbital populations: 1 1 1 Al 1S 1.99883 2 2S 1.99005 3 2PX 1.98803 4 2PY 1.98803 5 2PZ 1.98803 6 3S 0.83004 7 3PX 0.40406 8 3PY 0.40406 9 3PZ 0.40406 10 4S -0.04713 11 4PX 0.07564 12 4PY 0.07564 13 4PZ 0.07564 14 5XX 0.01046 15 5YY 0.01046 16 5ZZ 0.01046 17 5XY 0.08336 18 5XZ 0.08336 19 5YZ 0.08336 20 2 Cl 1S 1.99864 21 2S 1.98825 22 2PX 1.99124 23 2PY 1.99124 24 2PZ 1.99124 25 3S 1.44296 26 3PX 1.21388 27 3PY 1.21388 28 3PZ 1.21388 29 4S 0.55739 30 4PX 0.60737 31 4PY 0.60737 32 4PZ 0.60737 33 5XX -0.01496 34 5YY -0.01496 35 5ZZ -0.01496 36 5XY 0.00203 37 5XZ 0.00203 38 5YZ 0.00203 39 3 Cl 1S 1.99864 40 2S 1.98825 41 2PX 1.99124 42 2PY 1.99124 43 2PZ 1.99124 44 3S 1.44296 45 3PX 1.21388 46 3PY 1.21388 47 3PZ 1.21388 48 4S 0.55739 49 4PX 0.60737 50 4PY 0.60737 51 4PZ 0.60737 52 5XX -0.01496 53 5YY -0.01496 54 5ZZ -0.01496 55 5XY 0.00203 56 5XZ 0.00203 57 5YZ 0.00203 58 4 Cl 1S 1.99864 59 2S 1.98825 60 2PX 1.99124 61 2PY 1.99124 62 2PZ 1.99124 63 3S 1.44296 64 3PX 1.21388 65 3PY 1.21388 66 3PZ 1.21388 67 4S 0.55739 68 4PX 0.60737 69 4PY 0.60737 70 4PZ 0.60737 71 5XX -0.01496 72 5YY -0.01496 73 5ZZ -0.01496 74 5XY 0.00203 75 5XZ 0.00203 76 5YZ 0.00203 77 5 Cl 1S 1.99864 78 2S 1.98825 79 2PX 1.99124 80 2PY 1.99124 81 2PZ 1.99124 82 3S 1.44296 83 3PX 1.21388 84 3PY 1.21388 85 3PZ 1.21388 86 4S 0.55739 87 4PX 0.60737 88 4PY 0.60737 89 4PZ 0.60737 90 5XX -0.01496 91 5YY -0.01496 92 5ZZ -0.01496 93 5XY 0.00203 94 5XZ 0.00203 95 5YZ 0.00203 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.112963 0.335874 0.335874 0.335874 0.335874 2 Cl 0.335874 17.124675 -0.024888 -0.024888 -0.024888 3 Cl 0.335874 -0.024888 17.124675 -0.024888 -0.024888 4 Cl 0.335874 -0.024888 -0.024888 17.124675 -0.024888 5 Cl 0.335874 -0.024888 -0.024888 -0.024888 17.124675 Mulliken charges: 1 1 Al 0.543542 2 Cl -0.385886 3 Cl -0.385886 4 Cl -0.385886 5 Cl -0.385886 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.543542 2 Cl -0.385886 3 Cl -0.385886 4 Cl -0.385886 5 Cl -0.385886 APT charges: 1 1 Al 1.893877 2 Cl -0.723469 3 Cl -0.723469 4 Cl -0.723469 5 Cl -0.723469 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.893877 2 Cl -0.723469 3 Cl -0.723469 4 Cl -0.723469 5 Cl -0.723469 Electronic spatial extent (au): = 1320.2037 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= -75.9700 YY= -75.9700 ZZ= -75.9700 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= -11.9981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -607.9433 YYYY= -607.9433 ZZZZ= -607.9433 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.3677 XXZZ= -208.3677 YYZZ= -208.3677 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.730125216076D+02 E-N=-5.915357156260D+03 KE= 2.076976507756D+03 Symmetry A KE= 6.384502526873D+02 Symmetry B1 KE= 4.795087516895D+02 Symmetry B2 KE= 4.795087516895D+02 Symmetry B3 KE= 4.795087516895D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.364379 136.906656 2 (T2)--O -101.364378 136.906918 3 (T2)--O -101.364378 136.906918 4 (T2)--O -101.364378 136.906918 5 (A1)--O -55.962269 79.150220 6 (A1)--O -9.282511 21.544705 7 (T2)--O -9.282494 21.544989 8 (T2)--O -9.282494 21.544989 9 (T2)--O -9.282494 21.544989 10 (T2)--O -7.042512 20.539017 11 (T2)--O -7.042512 20.539017 12 (T2)--O -7.042512 20.539017 13 (A1)--O -7.042480 20.544377 14 (T2)--O -7.038503 20.547049 15 (T2)--O -7.038503 20.547049 16 (T2)--O -7.038503 20.547049 17 (T1)--O -7.038490 20.549247 18 (T1)--O -7.038490 20.549247 19 (T1)--O -7.038490 20.549247 20 (E)--O -7.038462 20.554105 21 (E)--O -7.038462 20.554105 22 (A1)--O -4.038507 10.774636 23 (T2)--O -2.592038 9.812015 24 (T2)--O -2.592038 9.812015 25 (T2)--O -2.592038 9.812015 26 (A1)--O -0.656229 2.901369 27 (T2)--O -0.636110 3.136422 28 (T2)--O -0.636110 3.136422 29 (T2)--O -0.636110 3.136422 30 (A1)--O -0.288383 2.073707 31 (T2)--O -0.218278 2.124583 32 (T2)--O -0.218278 2.124583 33 (T2)--O -0.218278 2.124583 34 (E)--O -0.173218 2.110624 35 (E)--O -0.173218 2.110624 36 (T2)--O -0.166631 2.224394 37 (T2)--O -0.166631 2.224394 38 (T2)--O -0.166631 2.224394 39 (T1)--O -0.146356 2.369741 40 (T1)--O -0.146356 2.369741 41 (T1)--O -0.146356 2.369741 42 (A1)--V 0.165343 2.107153 43 (T2)--V 0.216479 1.181088 44 (T2)--V 0.216479 1.181088 45 (T2)--V 0.216479 1.181088 46 (A1)--V 0.258730 1.296243 47 (T2)--V 0.337594 1.584929 48 (T2)--V 0.337594 1.584929 49 (T2)--V 0.337594 1.584929 50 (T2)--V 0.508225 1.966014 51 (T2)--V 0.508225 1.966014 52 (T2)--V 0.508225 1.966014 53 (E)--V 0.534727 2.291922 54 (E)--V 0.534727 2.291922 55 (A1)--V 0.561255 2.664178 56 (E)--V 0.613074 1.884466 57 (E)--V 0.613074 1.884466 58 (T2)--V 0.650742 2.197103 59 (T2)--V 0.650742 2.197103 60 (T2)--V 0.650742 2.197103 61 (T1)--V 0.684037 2.859682 62 (T1)--V 0.684037 2.859682 63 (T1)--V 0.684037 2.859682 64 (T2)--V 0.776402 2.624418 65 (T2)--V 0.776402 2.624418 66 (T2)--V 0.776402 2.624418 67 (T2)--V 0.816722 3.102250 68 (T2)--V 0.816722 3.102250 69 (T2)--V 0.816722 3.102250 70 (A1)--V 0.861307 2.357431 71 (T1)--V 1.026890 2.645691 72 (T1)--V 1.026890 2.645691 73 (T1)--V 1.026890 2.645691 74 (E)--V 1.040701 2.627253 75 (E)--V 1.040701 2.627253 76 (T1)--V 1.041047 2.629392 77 (T1)--V 1.041047 2.629392 78 (T1)--V 1.041047 2.629392 79 (T2)--V 1.044768 2.652397 80 (T2)--V 1.044768 2.652397 81 (T2)--V 1.044768 2.652397 82 (T2)--V 1.146438 2.758285 83 (T2)--V 1.146438 2.758285 84 (T2)--V 1.146438 2.758285 85 (E)--V 1.183337 2.650967 86 (E)--V 1.183337 2.650967 87 (A1)--V 1.244426 3.239903 88 (T2)--V 1.426346 3.071690 89 (T2)--V 1.426346 3.071690 90 (T2)--V 1.426346 3.071690 91 (A1)--V 2.268518 6.197528 92 (T2)--V 4.426993 14.889772 93 (T2)--V 4.426993 14.889772 94 (T2)--V 4.426993 14.889772 95 (A1)--V 4.475956 14.845575 Total kinetic energy from orbitals= 2.076976507756D+03 Exact polarizability: 58.236 0.000 58.236 0.000 0.000 58.236 Approx polarizability: 76.469 0.000 76.469 0.000 0.000 76.469 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 27575 in NPA, 36429 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -52.46151 2 Al 1 S Cor( 2S) 1.99995 -7.50527 3 Al 1 S Val( 3S) 0.57325 0.00693 4 Al 1 S Ryd( 4S) 0.00066 0.33805 5 Al 1 S Ryd( 5S) 0.00001 2.12782 6 Al 1 px Cor( 2p) 2.00000 -2.58902 7 Al 1 px Val( 3p) 0.31376 0.16901 8 Al 1 px Ryd( 4p) 0.00599 0.32699 9 Al 1 py Cor( 2p) 2.00000 -2.58902 10 Al 1 py Val( 3p) 0.31376 0.16901 11 Al 1 py Ryd( 4p) 0.00599 0.32699 12 Al 1 pz Cor( 2p) 2.00000 -2.58902 13 Al 1 pz Val( 3p) 0.31376 0.16901 14 Al 1 pz Ryd( 4p) 0.00599 0.32699 15 Al 1 dxy Ryd( 3d) 0.01211 0.83729 16 Al 1 dxz Ryd( 3d) 0.01211 0.83729 17 Al 1 dyz Ryd( 3d) 0.01211 0.83729 18 Al 1 dx2y2 Ryd( 3d) 0.00769 0.68037 19 Al 1 dz2 Ryd( 3d) 0.00769 0.68037 20 Cl 2 S Cor( 1S) 2.00000 -100.26933 21 Cl 2 S Cor( 2S) 1.99983 -10.06460 22 Cl 2 S Val( 3S) 1.90343 -0.88185 23 Cl 2 S Ryd( 4S) 0.00049 0.79150 24 Cl 2 S Ryd( 5S) 0.00001 4.42538 25 Cl 2 px Cor( 2p) 1.99998 -7.03513 26 Cl 2 px Val( 3p) 1.89786 -0.16772 27 Cl 2 px Ryd( 4p) 0.00046 0.67406 28 Cl 2 py Cor( 2p) 1.99998 -7.03513 29 Cl 2 py Val( 3p) 1.89786 -0.16772 30 Cl 2 py Ryd( 4p) 0.00046 0.67406 31 Cl 2 pz Cor( 2p) 1.99998 -7.03513 32 Cl 2 pz Val( 3p) 1.89786 -0.16772 33 Cl 2 pz Ryd( 4p) 0.00046 0.67406 34 Cl 2 dxy Ryd( 3d) 0.00134 1.09145 35 Cl 2 dxz Ryd( 3d) 0.00134 1.09145 36 Cl 2 dyz Ryd( 3d) 0.00134 1.09145 37 Cl 2 dx2y2 Ryd( 3d) 0.00056 1.04949 38 Cl 2 dz2 Ryd( 3d) 0.00056 1.04949 39 Cl 3 S Cor( 1S) 2.00000 -100.26933 40 Cl 3 S Cor( 2S) 1.99983 -10.06460 41 Cl 3 S Val( 3S) 1.90343 -0.88185 42 Cl 3 S Ryd( 4S) 0.00049 0.79150 43 Cl 3 S Ryd( 5S) 0.00001 4.42538 44 Cl 3 px Cor( 2p) 1.99998 -7.03513 45 Cl 3 px Val( 3p) 1.89786 -0.16772 46 Cl 3 px Ryd( 4p) 0.00046 0.67406 47 Cl 3 py Cor( 2p) 1.99998 -7.03513 48 Cl 3 py Val( 3p) 1.89786 -0.16772 49 Cl 3 py Ryd( 4p) 0.00046 0.67406 50 Cl 3 pz Cor( 2p) 1.99998 -7.03513 51 Cl 3 pz Val( 3p) 1.89786 -0.16772 52 Cl 3 pz Ryd( 4p) 0.00046 0.67406 53 Cl 3 dxy Ryd( 3d) 0.00134 1.09145 54 Cl 3 dxz Ryd( 3d) 0.00134 1.09145 55 Cl 3 dyz Ryd( 3d) 0.00134 1.09145 56 Cl 3 dx2y2 Ryd( 3d) 0.00056 1.04949 57 Cl 3 dz2 Ryd( 3d) 0.00056 1.04949 58 Cl 4 S Cor( 1S) 2.00000 -100.26933 59 Cl 4 S Cor( 2S) 1.99983 -10.06460 60 Cl 4 S Val( 3S) 1.90343 -0.88185 61 Cl 4 S Ryd( 4S) 0.00049 0.79150 62 Cl 4 S Ryd( 5S) 0.00001 4.42538 63 Cl 4 px Cor( 2p) 1.99998 -7.03513 64 Cl 4 px Val( 3p) 1.89786 -0.16772 65 Cl 4 px Ryd( 4p) 0.00046 0.67406 66 Cl 4 py Cor( 2p) 1.99998 -7.03513 67 Cl 4 py Val( 3p) 1.89786 -0.16772 68 Cl 4 py Ryd( 4p) 0.00046 0.67406 69 Cl 4 pz Cor( 2p) 1.99998 -7.03513 70 Cl 4 pz Val( 3p) 1.89786 -0.16772 71 Cl 4 pz Ryd( 4p) 0.00046 0.67406 72 Cl 4 dxy Ryd( 3d) 0.00134 1.09145 73 Cl 4 dxz Ryd( 3d) 0.00134 1.09145 74 Cl 4 dyz Ryd( 3d) 0.00134 1.09145 75 Cl 4 dx2y2 Ryd( 3d) 0.00056 1.04949 76 Cl 4 dz2 Ryd( 3d) 0.00056 1.04949 77 Cl 5 S Cor( 1S) 2.00000 -100.26933 78 Cl 5 S Cor( 2S) 1.99983 -10.06460 79 Cl 5 S Val( 3S) 1.90343 -0.88185 80 Cl 5 S Ryd( 4S) 0.00049 0.79150 81 Cl 5 S Ryd( 5S) 0.00001 4.42538 82 Cl 5 px Cor( 2p) 1.99998 -7.03513 83 Cl 5 px Val( 3p) 1.89786 -0.16772 84 Cl 5 px Ryd( 4p) 0.00046 0.67406 85 Cl 5 py Cor( 2p) 1.99998 -7.03513 86 Cl 5 py Val( 3p) 1.89786 -0.16772 87 Cl 5 py Ryd( 4p) 0.00046 0.67406 88 Cl 5 pz Cor( 2p) 1.99998 -7.03513 89 Cl 5 pz Val( 3p) 1.89786 -0.16772 90 Cl 5 pz Ryd( 4p) 0.00046 0.67406 91 Cl 5 dxy Ryd( 3d) 0.00134 1.09145 92 Cl 5 dxz Ryd( 3d) 0.00134 1.09145 93 Cl 5 dyz Ryd( 3d) 0.00134 1.09145 94 Cl 5 dx2y2 Ryd( 3d) 0.00056 1.04949 95 Cl 5 dz2 Ryd( 3d) 0.00056 1.04949 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.41516 9.99995 1.51455 0.07035 11.58484 Cl 2 -0.60379 9.99977 7.59702 0.00701 17.60379 Cl 3 -0.60379 9.99977 7.59702 0.00701 17.60379 Cl 4 -0.60379 9.99977 7.59702 0.00701 17.60379 Cl 5 -0.60379 9.99977 7.59702 0.00701 17.60379 ======================================================================= * Total * -1.00000 49.99901 31.90262 0.09837 82.00000 Natural Population -------------------------------------------------------- Core 49.99901 ( 99.9980% of 50) Valence 31.90262 ( 99.6957% of 32) Natural Minimal Basis 81.90163 ( 99.8800% of 82) Natural Rydberg Basis 0.09837 ( 0.1200% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.57)3p( 0.94)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.90)3p( 5.69)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.69)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.69)3d( 0.01) Cl 5 [core]3S( 1.90)3p( 5.69)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.53075 0.46925 25 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99901 ( 99.998% of 50) Valence Lewis 31.53174 ( 98.537% of 32) ================== ============================ Total Lewis 81.53075 ( 99.428% of 82) ----------------------------------------------------- Valence non-Lewis 0.38181 ( 0.466% of 82) Rydberg non-Lewis 0.08744 ( 0.107% of 82) ================== ============================ Total non-Lewis 0.46925 ( 0.572% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98211) BD ( 1)Al 1 -Cl 2 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0962 0.0962 0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 2 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0249 0.0249 0.0249 0.0000 0.0000 2. (1.98211) BD ( 1)Al 1 -Cl 3 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 3 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0249 -0.0249 -0.0249 0.0000 0.0000 3. (1.98211) BD ( 1)Al 1 -Cl 4 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 4 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 -0.0249 0.0249 -0.0249 0.0000 0.0000 4. (1.98211) BD ( 1)Al 1 -Cl 5 ( 14.84%) 0.3853*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 5 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 -0.0249 -0.0249 0.0249 0.0000 0.0000 5. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99983) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99983) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99983) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99998) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.98975) LP ( 1)Cl 2 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 0.0001 0.3155 -0.0033 0.0001 0.3155 -0.0033 0.0001 0.3155 -0.0033 -0.0064 -0.0064 -0.0064 0.0000 0.0000 31. (1.95554) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7125 -0.0062 0.0000 0.7012 0.0061 0.0000 0.0113 0.0001 0.0001 0.0073 -0.0074 0.0157 -0.0002 32. (1.95554) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3983 -0.0035 0.0000 -0.4179 -0.0036 0.0000 0.8162 0.0071 0.0085 -0.0044 -0.0042 -0.0002 -0.0157 33. (1.98975) LP ( 1)Cl 3 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 -0.0001 -0.3155 0.0033 -0.0001 -0.3155 0.0033 0.0001 0.3155 -0.0033 -0.0064 0.0064 0.0064 0.0000 0.0000 34. (1.95554) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7125 -0.0062 0.0000 0.7012 0.0061 0.0000 -0.0113 -0.0001 -0.0001 0.0073 -0.0074 -0.0157 0.0002 35. (1.95554) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3983 0.0035 0.0000 0.4179 0.0036 0.0000 0.8162 0.0071 0.0085 0.0044 0.0042 -0.0002 -0.0157 36. (1.98975) LP ( 1)Cl 4 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 -0.0001 -0.3155 0.0033 0.0001 0.3155 -0.0033 -0.0001 -0.3155 0.0033 0.0064 -0.0064 0.0064 0.0000 0.0000 37. (1.95554) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 0.0062 0.0000 0.7012 0.0061 0.0000 -0.0113 -0.0001 -0.0001 0.0073 0.0074 0.0157 -0.0002 38. (1.95554) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3983 -0.0035 0.0000 0.4179 0.0036 0.0000 0.8162 0.0071 0.0085 0.0044 -0.0042 0.0002 0.0157 39. (1.98975) LP ( 1)Cl 5 s( 70.13%)p 0.43( 29.86%)d 0.00( 0.01%) 0.0000 -0.0003 0.8374 -0.0039 0.0007 0.0001 0.3155 -0.0033 -0.0001 -0.3155 0.0033 -0.0001 -0.3155 0.0033 0.0064 0.0064 -0.0064 0.0000 0.0000 40. (1.95554) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7125 0.0062 0.0000 0.7012 0.0061 0.0000 0.0113 0.0001 0.0001 0.0073 0.0074 -0.0157 0.0002 41. (1.95554) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3983 0.0035 0.0000 -0.4179 -0.0036 0.0000 0.8162 0.0071 0.0085 -0.0044 0.0042 0.0002 0.0157 42. (0.02078) RY*( 1)Al 1 s( 0.00%)p 1.00( 33.91%)d 1.95( 66.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5472 0.8129 0.0000 0.0000 0.0000 0.0000 43. (0.02078) RY*( 2)Al 1 s( 0.00%)p 1.00( 33.91%)d 1.95( 66.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5472 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 0.0000 44. (0.02078) RY*( 3)Al 1 s( 0.00%)p 1.00( 33.91%)d 1.95( 66.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 45. (0.00769) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 46. (0.00769) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 47. (0.00153) RY*( 6)Al 1 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8340 0.5496 0.0000 0.0000 0.0000 0.0000 48. (0.00153) RY*( 7)Al 1 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5496 0.0000 0.0000 49. (0.00153) RY*( 8)Al 1 s( 0.00%)p 1.00( 69.79%)d 0.43( 30.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0482 0.8340 0.0000 0.0000 0.0000 0.0000 0.5496 0.0000 0.0000 0.0000 50. (0.00067) RY*( 9)Al 1 s(100.00%) 0.0000 0.0000 -0.0043 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (0.00001) RY*(10)Al 1 s(100.00%) 52. (0.00055) RY*( 1)Cl 2 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 -0.0010 -0.3267 0.0000 -0.0010 -0.3267 0.0000 -0.0010 -0.3267 0.0530 0.0530 0.0530 0.0000 0.0000 53. (0.00015) RY*( 2)Cl 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0266 0.0000 0.0078 -0.0270 0.0000 -0.0154 0.0536 0.5938 -0.2993 -0.2945 -0.0032 -0.6829 54. (0.00015) RY*( 3)Cl 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0465 0.0000 -0.0133 0.0463 0.0000 -0.0001 0.0002 0.0027 0.5129 -0.5157 0.6829 -0.0032 55. (0.00009) RY*( 4)Cl 2 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 56. (0.00009) RY*( 5)Cl 2 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 57. (0.00005) RY*( 6)Cl 2 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 58. (0.00001) RY*( 7)Cl 2 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 59. (0.00000) RY*( 8)Cl 2 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 60. (0.00001) RY*( 9)Cl 2 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 61. (0.00001) RY*(10)Cl 2 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 62. (0.00055) RY*( 1)Cl 3 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 0.0010 0.3267 0.0000 0.0010 0.3267 0.0000 -0.0010 -0.3267 0.0530 -0.0530 -0.0530 0.0000 0.0000 63. (0.00015) RY*( 2)Cl 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0266 0.0000 -0.0078 0.0270 0.0000 -0.0154 0.0536 0.5938 0.2993 0.2945 -0.0032 -0.6829 64. (0.00015) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0465 0.0000 0.0133 -0.0463 0.0000 -0.0001 0.0002 0.0027 -0.5129 0.5157 0.6829 -0.0032 65. (0.00009) RY*( 4)Cl 3 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 66. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 67. (0.00005) RY*( 6)Cl 3 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 68. (0.00001) RY*( 7)Cl 3 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 69. (0.00000) RY*( 8)Cl 3 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 70. (0.00001) RY*( 9)Cl 3 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 71. (0.00001) RY*(10)Cl 3 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 72. (0.00055) RY*( 1)Cl 4 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 0.0010 0.3267 0.0000 -0.0010 -0.3267 0.0000 0.0010 0.3267 -0.0530 0.0530 -0.0530 0.0000 0.0000 73. (0.00015) RY*( 2)Cl 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 -0.0266 0.0000 -0.0078 0.0270 0.0000 -0.0154 0.0536 0.5938 0.2993 -0.2945 0.0032 0.6829 74. (0.00015) RY*( 3)Cl 4 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.0465 0.0000 -0.0133 0.0463 0.0000 0.0001 -0.0002 -0.0027 0.5129 0.5157 0.6829 -0.0032 75. (0.00009) RY*( 4)Cl 4 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 76. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 77. (0.00005) RY*( 6)Cl 4 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 78. (0.00001) RY*( 7)Cl 4 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 79. (0.00000) RY*( 8)Cl 4 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 80. (0.00001) RY*( 9)Cl 4 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 81. (0.00001) RY*(10)Cl 4 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 82. (0.00055) RY*( 1)Cl 5 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0503 0.0000 -0.0010 -0.3267 0.0000 0.0010 0.3267 0.0000 0.0010 0.3267 -0.0530 -0.0530 0.0530 0.0000 0.0000 83. (0.00015) RY*( 2)Cl 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0076 0.0266 0.0000 0.0078 -0.0270 0.0000 -0.0154 0.0536 0.5938 -0.2993 0.2945 0.0032 0.6829 84. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 -0.0465 0.0000 0.0133 -0.0463 0.0000 0.0001 -0.0002 -0.0027 -0.5129 -0.5157 0.6829 -0.0032 85. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 86. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.37%)d 0.11( 9.63%) 87. (0.00005) RY*( 6)Cl 5 s( 14.30%)p 2.95( 42.11%)d 3.05( 43.59%) 88. (0.00001) RY*( 7)Cl 5 s( 10.50%)p 1.75( 18.42%)d 6.77( 71.08%) 89. (0.00000) RY*( 8)Cl 5 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 90. (0.00001) RY*( 9)Cl 5 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 91. (0.00001) RY*(10)Cl 5 s( 4.44%)p 2.95( 13.10%)d18.55( 82.45%) 92. (0.09545) BD*( 1)Al 1 -Cl 2 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0000 0.4894 -0.0351 0.0962 0.0962 0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 2 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0000 -0.4828 0.0118 0.0249 0.0249 0.0249 0.0000 0.0000 93. (0.09545) BD*( 1)Al 1 -Cl 3 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 3 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0249 -0.0249 -0.0249 0.0000 0.0000 94. (0.09545) BD*( 1)Al 1 -Cl 4 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 -0.4894 0.0351 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 4 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 0.4828 -0.0118 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 -0.0249 0.0249 -0.0249 0.0000 0.0000 95. (0.09545) BD*( 1)Al 1 -Cl 5 ( 85.16%) 0.9228*Al 1 s( 25.00%)p 2.89( 72.22%)d 0.11( 2.78%) 0.0000 0.0000 0.5000 0.0021 -0.0001 0.0000 0.4894 -0.0351 0.0000 -0.4894 0.0351 0.0000 -0.4894 0.0351 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 14.84%) -0.3853*Cl 5 s( 29.85%)p 2.34( 69.96%)d 0.01( 0.19%) 0.0000 0.0000 0.5463 0.0061 -0.0014 0.0000 -0.4828 0.0118 0.0000 0.4828 -0.0118 0.0000 0.4828 -0.0118 -0.0249 -0.0249 0.0249 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 30. LP ( 1)Cl 2 -- -- 54.7 45.0 -- -- -- -- 31. LP ( 2)Cl 2 -- -- 89.4 135.5 -- -- -- -- 32. LP ( 3)Cl 2 -- -- 35.3 226.4 -- -- -- -- 33. LP ( 1)Cl 3 -- -- 54.7 225.0 -- -- -- -- 34. LP ( 2)Cl 3 -- -- 90.6 135.5 -- -- -- -- 35. LP ( 3)Cl 3 -- -- 35.3 46.4 -- -- -- -- 36. LP ( 1)Cl 4 -- -- 125.3 135.0 -- -- -- -- 37. LP ( 2)Cl 4 -- -- 90.6 44.5 -- -- -- -- 38. LP ( 3)Cl 4 -- -- 35.3 133.6 -- -- -- -- 39. LP ( 1)Cl 5 -- -- 125.3 315.0 -- -- -- -- 40. LP ( 2)Cl 5 -- -- 89.4 44.5 -- -- -- -- 41. LP ( 3)Cl 5 -- -- 35.3 313.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 93. BD*( 1)Al 1 -Cl 3 1.37 0.80 0.030 1. BD ( 1)Al 1 -Cl 2 / 94. BD*( 1)Al 1 -Cl 4 1.37 0.80 0.030 1. BD ( 1)Al 1 -Cl 2 / 95. BD*( 1)Al 1 -Cl 5 1.37 0.80 0.030 2. BD ( 1)Al 1 -Cl 3 / 92. BD*( 1)Al 1 -Cl 2 1.37 0.80 0.030 2. BD ( 1)Al 1 -Cl 3 / 94. BD*( 1)Al 1 -Cl 4 1.37 0.80 0.030 2. BD ( 1)Al 1 -Cl 3 / 95. BD*( 1)Al 1 -Cl 5 1.37 0.80 0.030 3. BD ( 1)Al 1 -Cl 4 / 92. BD*( 1)Al 1 -Cl 2 1.37 0.80 0.030 3. BD ( 1)Al 1 -Cl 4 / 93. BD*( 1)Al 1 -Cl 3 1.37 0.80 0.030 3. BD ( 1)Al 1 -Cl 4 / 95. BD*( 1)Al 1 -Cl 5 1.37 0.80 0.030 4. BD ( 1)Al 1 -Cl 5 / 92. BD*( 1)Al 1 -Cl 2 1.37 0.80 0.030 4. BD ( 1)Al 1 -Cl 5 / 93. BD*( 1)Al 1 -Cl 3 1.37 0.80 0.030 4. BD ( 1)Al 1 -Cl 5 / 94. BD*( 1)Al 1 -Cl 4 1.37 0.80 0.030 11. CR ( 2)Cl 2 / 42. RY*( 1)Al 1 0.62 10.72 0.073 11. CR ( 2)Cl 2 / 43. RY*( 2)Al 1 0.62 10.72 0.073 11. CR ( 2)Cl 2 / 44. RY*( 3)Al 1 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 42. RY*( 1)Al 1 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 43. RY*( 2)Al 1 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 44. RY*( 3)Al 1 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 42. RY*( 1)Al 1 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 43. RY*( 2)Al 1 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 44. RY*( 3)Al 1 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 42. RY*( 1)Al 1 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 43. RY*( 2)Al 1 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 44. RY*( 3)Al 1 0.62 10.72 0.073 30. LP ( 1)Cl 2 / 42. RY*( 1)Al 1 0.76 1.33 0.028 30. LP ( 1)Cl 2 / 43. RY*( 2)Al 1 0.76 1.33 0.028 30. LP ( 1)Cl 2 / 44. RY*( 3)Al 1 0.76 1.33 0.028 31. LP ( 2)Cl 2 / 45. RY*( 4)Al 1 0.95 0.84 0.025 31. LP ( 2)Cl 2 / 94. BD*( 1)Al 1 -Cl 4 4.34 0.45 0.040 31. LP ( 2)Cl 2 / 95. BD*( 1)Al 1 -Cl 5 4.48 0.45 0.041 32. LP ( 3)Cl 2 / 46. RY*( 5)Al 1 0.95 0.84 0.025 32. LP ( 3)Cl 2 / 93. BD*( 1)Al 1 -Cl 3 5.88 0.45 0.047 32. LP ( 3)Cl 2 / 94. BD*( 1)Al 1 -Cl 4 1.54 0.45 0.024 32. LP ( 3)Cl 2 / 95. BD*( 1)Al 1 -Cl 5 1.40 0.45 0.023 33. LP ( 1)Cl 3 / 42. RY*( 1)Al 1 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 43. RY*( 2)Al 1 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 44. RY*( 3)Al 1 0.76 1.33 0.028 34. LP ( 2)Cl 3 / 45. RY*( 4)Al 1 0.95 0.84 0.025 34. LP ( 2)Cl 3 / 94. BD*( 1)Al 1 -Cl 4 4.48 0.45 0.041 34. LP ( 2)Cl 3 / 95. BD*( 1)Al 1 -Cl 5 4.34 0.45 0.040 35. LP ( 3)Cl 3 / 46. RY*( 5)Al 1 0.95 0.84 0.025 35. LP ( 3)Cl 3 / 92. BD*( 1)Al 1 -Cl 2 5.88 0.45 0.047 35. LP ( 3)Cl 3 / 94. BD*( 1)Al 1 -Cl 4 1.40 0.45 0.023 35. LP ( 3)Cl 3 / 95. BD*( 1)Al 1 -Cl 5 1.54 0.45 0.024 36. LP ( 1)Cl 4 / 42. RY*( 1)Al 1 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 43. RY*( 2)Al 1 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 44. RY*( 3)Al 1 0.76 1.33 0.028 37. LP ( 2)Cl 4 / 45. RY*( 4)Al 1 0.95 0.84 0.025 37. LP ( 2)Cl 4 / 92. BD*( 1)Al 1 -Cl 2 4.34 0.45 0.040 37. LP ( 2)Cl 4 / 93. BD*( 1)Al 1 -Cl 3 4.48 0.45 0.041 38. LP ( 3)Cl 4 / 46. RY*( 5)Al 1 0.95 0.84 0.025 38. LP ( 3)Cl 4 / 92. BD*( 1)Al 1 -Cl 2 1.54 0.45 0.024 38. LP ( 3)Cl 4 / 93. BD*( 1)Al 1 -Cl 3 1.40 0.45 0.023 38. LP ( 3)Cl 4 / 95. BD*( 1)Al 1 -Cl 5 5.88 0.45 0.047 39. LP ( 1)Cl 5 / 42. RY*( 1)Al 1 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 43. RY*( 2)Al 1 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 44. RY*( 3)Al 1 0.76 1.33 0.028 40. LP ( 2)Cl 5 / 45. RY*( 4)Al 1 0.95 0.84 0.025 40. LP ( 2)Cl 5 / 92. BD*( 1)Al 1 -Cl 2 4.48 0.45 0.041 40. LP ( 2)Cl 5 / 93. BD*( 1)Al 1 -Cl 3 4.34 0.45 0.040 41. LP ( 3)Cl 5 / 46. RY*( 5)Al 1 0.95 0.84 0.025 41. LP ( 3)Cl 5 / 92. BD*( 1)Al 1 -Cl 2 1.40 0.45 0.023 41. LP ( 3)Cl 5 / 93. BD*( 1)Al 1 -Cl 3 1.54 0.45 0.024 41. LP ( 3)Cl 5 / 94. BD*( 1)Al 1 -Cl 4 5.88 0.45 0.047 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl4) 1. BD ( 1)Al 1 -Cl 2 1.98211 -0.50508 93(g),94(g),95(g) 2. BD ( 1)Al 1 -Cl 3 1.98211 -0.50508 92(g),94(g),95(g) 3. BD ( 1)Al 1 -Cl 4 1.98211 -0.50508 92(g),93(g),95(g) 4. BD ( 1)Al 1 -Cl 5 1.98211 -0.50508 92(g),93(g),94(g) 5. CR ( 1)Al 1 2.00000 -52.46151 6. CR ( 2)Al 1 1.99995 -7.50526 7. CR ( 3)Al 1 2.00000 -2.58902 8. CR ( 4)Al 1 2.00000 -2.58902 9. CR ( 5)Al 1 2.00000 -2.58902 10. CR ( 1)Cl 2 2.00000 -100.26934 11. CR ( 2)Cl 2 1.99983 -10.06539 42(v),43(v),44(v) 12. CR ( 3)Cl 2 1.99998 -7.03513 13. CR ( 4)Cl 2 1.99998 -7.03513 14. CR ( 5)Cl 2 1.99998 -7.03513 15. CR ( 1)Cl 3 2.00000 -100.26934 16. CR ( 2)Cl 3 1.99983 -10.06539 42(v),43(v),44(v) 17. CR ( 3)Cl 3 1.99998 -7.03513 18. CR ( 4)Cl 3 1.99998 -7.03513 19. CR ( 5)Cl 3 1.99998 -7.03513 20. CR ( 1)Cl 4 2.00000 -100.26934 21. CR ( 2)Cl 4 1.99983 -10.06539 42(v),43(v),44(v) 22. CR ( 3)Cl 4 1.99998 -7.03513 23. CR ( 4)Cl 4 1.99998 -7.03513 24. CR ( 5)Cl 4 1.99998 -7.03513 25. CR ( 1)Cl 5 2.00000 -100.26934 26. CR ( 2)Cl 5 1.99983 -10.06539 42(v),43(v),44(v) 27. CR ( 3)Cl 5 1.99998 -7.03513 28. CR ( 4)Cl 5 1.99998 -7.03513 29. CR ( 5)Cl 5 1.99998 -7.03513 30. LP ( 1)Cl 2 1.98975 -0.68190 42(v),43(v),44(v) 31. LP ( 2)Cl 2 1.95554 -0.15896 95(v),94(v),45(v) 32. LP ( 3)Cl 2 1.95554 -0.15896 93(v),94(v),95(v),46(v) 33. LP ( 1)Cl 3 1.98975 -0.68190 42(v),43(v),44(v) 34. LP ( 2)Cl 3 1.95554 -0.15896 94(v),95(v),45(v) 35. LP ( 3)Cl 3 1.95554 -0.15896 92(v),95(v),94(v),46(v) 36. LP ( 1)Cl 4 1.98975 -0.68190 42(v),43(v),44(v) 37. LP ( 2)Cl 4 1.95554 -0.15896 93(v),92(v),45(v) 38. LP ( 3)Cl 4 1.95554 -0.15896 95(v),92(v),93(v),46(v) 39. LP ( 1)Cl 5 1.98975 -0.68190 42(v),43(v),44(v) 40. LP ( 2)Cl 5 1.95554 -0.15896 92(v),93(v),45(v) 41. LP ( 3)Cl 5 1.95554 -0.15896 94(v),93(v),92(v),46(v) 42. RY*( 1)Al 1 0.02078 0.65082 43. RY*( 2)Al 1 0.02078 0.65082 44. RY*( 3)Al 1 0.02078 0.65082 45. RY*( 4)Al 1 0.00769 0.68037 46. RY*( 5)Al 1 0.00769 0.68037 47. RY*( 6)Al 1 0.00153 0.45739 48. RY*( 7)Al 1 0.00153 0.45739 49. RY*( 8)Al 1 0.00153 0.45739 50. RY*( 9)Al 1 0.00067 0.33853 51. RY*( 10)Al 1 0.00001 2.12753 52. RY*( 1)Cl 2 0.00055 0.88024 53. RY*( 2)Cl 2 0.00015 1.05788 54. RY*( 3)Cl 2 0.00015 1.05788 55. RY*( 4)Cl 2 0.00009 0.70232 56. RY*( 5)Cl 2 0.00009 0.70232 57. RY*( 6)Cl 2 0.00005 0.79015 58. RY*( 7)Cl 2 0.00001 0.98927 59. RY*( 8)Cl 2 0.00000 4.42245 60. RY*( 9)Cl 2 0.00001 1.00463 61. RY*( 10)Cl 2 0.00001 1.00304 62. RY*( 1)Cl 3 0.00055 0.88024 63. RY*( 2)Cl 3 0.00015 1.05788 64. RY*( 3)Cl 3 0.00015 1.05788 65. RY*( 4)Cl 3 0.00009 0.70232 66. RY*( 5)Cl 3 0.00009 0.70232 67. RY*( 6)Cl 3 0.00005 0.79015 68. RY*( 7)Cl 3 0.00001 0.98927 69. RY*( 8)Cl 3 0.00000 4.42245 70. RY*( 9)Cl 3 0.00001 1.00463 71. RY*( 10)Cl 3 0.00001 1.00304 72. RY*( 1)Cl 4 0.00055 0.88024 73. RY*( 2)Cl 4 0.00015 1.05788 74. RY*( 3)Cl 4 0.00015 1.05788 75. RY*( 4)Cl 4 0.00009 0.70232 76. RY*( 5)Cl 4 0.00009 0.70232 77. RY*( 6)Cl 4 0.00005 0.79015 78. RY*( 7)Cl 4 0.00001 0.98927 79. RY*( 8)Cl 4 0.00000 4.42245 80. RY*( 9)Cl 4 0.00001 1.00463 81. RY*( 10)Cl 4 0.00001 1.00304 82. RY*( 1)Cl 5 0.00055 0.88024 83. RY*( 2)Cl 5 0.00015 1.05788 84. RY*( 3)Cl 5 0.00015 1.05788 85. RY*( 4)Cl 5 0.00009 0.70232 86. RY*( 5)Cl 5 0.00009 0.70232 87. RY*( 6)Cl 5 0.00005 0.79015 88. RY*( 7)Cl 5 0.00001 0.98927 89. RY*( 8)Cl 5 0.00000 4.42245 90. RY*( 9)Cl 5 0.00001 1.00463 91. RY*( 10)Cl 5 0.00001 1.00304 92. BD*( 1)Al 1 -Cl 2 0.09545 0.29338 93. BD*( 1)Al 1 -Cl 3 0.09545 0.29338 94. BD*( 1)Al 1 -Cl 4 0.09545 0.29338 95. BD*( 1)Al 1 -Cl 5 0.09545 0.29338 ------------------------------- Total Lewis 81.53075 ( 99.4277%) Valence non-Lewis 0.38181 ( 0.4656%) Rydberg non-Lewis 0.08744 ( 0.1066%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 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 --- -4.9228 -4.9228 -4.9228 -0.0075 -0.0072 -0.0043 Low frequencies --- 113.1369 113.1369 176.1021 Diagonal vibrational polarizability: 26.9805048 26.9805048 26.9805048 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 E E T2 Frequencies -- 113.1369 113.1369 176.1021 Red. masses -- 34.9689 34.9689 33.4639 Frc consts -- 0.2637 0.2637 0.6114 IR Inten -- 0.0000 0.0000 7.2635 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.32 0.15 2 17 -0.03 -0.34 0.37 0.41 -0.23 -0.17 0.39 -0.14 0.03 3 17 0.03 0.34 0.37 -0.41 0.23 -0.17 0.18 -0.35 -0.08 4 17 0.03 -0.34 -0.37 -0.41 -0.23 0.17 -0.08 0.01 -0.44 5 17 -0.03 0.34 -0.37 0.41 0.23 0.17 -0.29 0.22 0.38 4 5 6 T2 T2 A1 Frequencies -- 176.1021 176.1021 333.0127 Red. masses -- 33.4639 33.4639 34.9689 Frc consts -- 0.6114 0.6114 2.2848 IR Inten -- 7.2635 7.2635 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.33 0.14 0.25 0.14 0.25 -0.33 0.00 0.00 0.00 2 17 0.22 0.39 0.29 -0.08 -0.19 0.34 -0.29 -0.29 -0.29 3 17 -0.14 0.03 -0.39 0.39 0.28 -0.22 0.29 0.29 -0.29 4 17 0.01 -0.44 0.09 -0.44 0.09 -0.02 0.29 -0.29 0.29 5 17 -0.34 -0.09 -0.18 0.03 -0.38 0.15 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 492.2974 492.2974 492.2974 Red. masses -- 29.0635 29.0635 29.0635 Frc consts -- 4.1501 4.1501 4.1501 IR Inten -- 186.2173 186.2173 186.2173 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.83 -0.22 -0.06 0.22 0.83 0.86 0.01 0.06 2 17 -0.10 -0.13 -0.09 -0.16 -0.16 -0.18 -0.18 -0.15 -0.15 3 17 -0.17 -0.20 0.18 0.11 0.10 -0.14 -0.16 -0.13 0.13 4 17 0.17 -0.19 0.17 -0.09 0.08 -0.11 -0.17 0.14 -0.15 5 17 0.10 -0.12 -0.09 0.18 -0.18 -0.20 -0.15 0.12 0.12 ------------------- - 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 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 166.85695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1578.066341578.066341578.06634 X -0.30492 0.21203 0.92848 Y 0.76230 -0.53006 0.37139 Z 0.57090 0.82102 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05489 0.05489 0.05489 Rotational constants (GHZ): 1.14364 1.14364 1.14364 Zero-point vibrational energy 15339.0 (Joules/Mol) 3.66612 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.78 162.78 253.37 253.37 253.37 (Kelvin) 479.13 708.31 708.31 708.31 Zero-point correction= 0.005842 (Hartree/Particle) Thermal correction to Energy= 0.012962 Thermal correction to Enthalpy= 0.013906 Thermal correction to Gibbs Free Energy= -0.025470 Sum of electronic and zero-point Energies= -2083.610571 Sum of electronic and thermal Energies= -2083.603452 Sum of electronic and thermal Enthalpies= -2083.602508 Sum of electronic and thermal Free Energies= -2083.641884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.134 20.865 82.875 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.244 Rotational 0.889 2.981 24.815 Vibrational 6.356 14.903 16.815 Vibration 1 0.607 1.939 3.214 Vibration 2 0.607 1.939 3.214 Vibration 3 0.628 1.872 2.369 Vibration 4 0.628 1.872 2.369 Vibration 5 0.628 1.872 2.369 Vibration 6 0.715 1.610 1.245 Vibration 7 0.848 1.267 0.678 Vibration 8 0.848 1.267 0.678 Vibration 9 0.848 1.267 0.678 Q Log10(Q) Ln(Q) Total Bot 0.519417D+12 11.715516 26.975972 Total V=0 0.252810D+15 14.402794 33.163659 Vib (Bot) 0.103679D+00 -0.984309 -2.266455 Vib (Bot) 1 0.180908D+01 0.257457 0.592817 Vib (Bot) 2 0.180908D+01 0.257457 0.592817 Vib (Bot) 3 0.114205D+01 0.057687 0.132829 Vib (Bot) 4 0.114205D+01 0.057687 0.132829 Vib (Bot) 5 0.114205D+01 0.057687 0.132829 Vib (Bot) 6 0.560036D+00 -0.251784 -0.579754 Vib (Bot) 7 0.336125D+00 -0.473500 -1.090273 Vib (Bot) 8 0.336125D+00 -0.473500 -1.090273 Vib (Bot) 9 0.336125D+00 -0.473500 -1.090273 Vib (V=0) 0.504626D+02 1.702969 3.921232 Vib (V=0) 1 0.237690D+01 0.376011 0.865798 Vib (V=0) 2 0.237690D+01 0.376011 0.865798 Vib (V=0) 3 0.174671D+01 0.242221 0.557734 Vib (V=0) 4 0.174671D+01 0.242221 0.557734 Vib (V=0) 5 0.174671D+01 0.242221 0.557734 Vib (V=0) 6 0.125076D+01 0.097174 0.223751 Vib (V=0) 7 0.110248D+01 0.042370 0.097560 Vib (V=0) 8 0.110248D+01 0.042370 0.097560 Vib (V=0) 9 0.110248D+01 0.042370 0.097560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.847172D+08 7.927972 18.254829 Rotational 0.591362D+05 4.771853 10.987598 ***** 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 0.000011735 3 17 0.000000000 -0.000011064 -0.000003912 4 17 -0.000009582 0.000005532 -0.000003912 5 17 0.000009582 0.000005532 -0.000003912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011735 RMS 0.000006060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011735 RMS 0.000006273 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 R4 A1 R1 0.12410 R2 0.00755 0.12410 R3 0.00755 0.00755 0.12410 R4 0.00755 0.00755 0.00755 0.12410 A1 0.00186 0.00186 -0.00117 -0.00256 0.01601 A2 0.00292 -0.00075 0.00325 -0.00542 -0.00454 A3 0.00571 -0.00458 -0.00507 0.00394 -0.00964 A4 -0.00075 0.00292 0.00325 -0.00542 -0.00454 A5 -0.00458 0.00571 -0.00507 0.00394 -0.00964 A6 -0.00516 -0.00516 0.00481 0.00550 0.01237 D1 -0.00361 -0.00361 -0.00255 0.00976 -0.01404 D2 0.00297 0.00297 -0.00764 0.00170 0.00779 D3 -0.00391 0.00688 -0.00382 0.00085 0.00390 D4 -0.00688 0.00391 0.00382 -0.00085 -0.00390 A2 A3 A4 A5 A6 A2 0.03278 A3 -0.01843 0.06393 A4 0.00291 0.01095 0.03278 A5 0.01095 -0.02667 -0.01843 0.06393 A6 -0.02367 -0.02013 -0.02367 -0.02013 0.07524 D1 -0.01629 0.01639 -0.01629 0.01639 0.01384 D2 -0.01015 0.01100 -0.01015 0.01100 -0.00951 D3 -0.01437 -0.00425 0.00423 0.01525 -0.00476 D4 -0.00423 -0.01525 0.01437 0.00425 0.00476 D1 D2 D3 D4 D1 0.03715 D2 0.00288 0.02302 D3 0.00144 0.01151 0.02312 D4 -0.00144 -0.01151 0.01160 0.02312 ITU= 0 Eigenvalues --- 0.04244 0.04876 0.07696 0.09920 0.10024 Eigenvalues --- 0.12330 0.12378 0.12605 0.14676 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11375 0.00001 0.00000 0.00008 0.00008 4.11383 R2 4.11375 0.00001 0.00000 0.00008 0.00008 4.11383 R3 4.11375 0.00001 0.00000 0.00008 0.00008 4.11383 R4 4.11375 0.00001 0.00000 0.00008 0.00008 4.11383 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 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.876750D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1769 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1769 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1769 -DE/DX = 0.0 ! ! R4 R(1,5) 2.1769 -DE/DX = 0.0 ! ! 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 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|Al1Cl4(1-)|HYT21 5|09-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||-1,1|Al,0.,0.,0.0000000021|Cl, -0.0000000008,-0.000000001,2.1769011136|Cl,0.,-2.0524020503,-0.7256337 027|Cl,-1.7774323142,1.0262010259,-0.7256337019|Cl,1.777432315,1.02620 10254,-0.7256337006||Version=EM64W-G09RevD.01|State=1-A1|HF=-2083.6164 137|RMSD=4.972e-010|RMSF=6.060e-006|ZeroPoint=0.0058423|Thermal=0.0129 62|Dipole=0.,0.,0.|DipoleDeriv=1.8938773,0.,0.,0.,1.8938773,0.,0.,0.,1 .8938773,-0.4977709,0.,0.,0.,-0.4977709,0.,0.,0.,-1.1748662,-0.4977709 ,0.,0.,0.,-1.0996334,-0.2127905,0.,-0.2127905,-0.5730037,-0.9491678,0. 2606141,-0.184282,0.2606141,-0.6482365,0.1063953,-0.184282,0.1063953,- 0.5730037,-0.9491678,-0.2606141,0.184282,-0.2606141,-0.6482365,0.10639 53,0.184282,0.1063953,-0.5730037|Polar=58.2360145,0.,58.2360145,0.,0., 58.2360145|PG=TD [O(Al1),4C3(Cl1)]|NImag=0||0.17466380,0.,0.17466380,0 .,0.,0.17466380,-0.01303189,0.,0.,0.01128782,0.,-0.01303189,0.,0.,0.01 128782,0.,0.,-0.10493407,0.,0.,0.12410224,-0.01303189,0.,0.,0.00283449 ,0.,0.,0.01128782,0.,-0.09472272,-0.02888207,0.,-0.00167178,-0.0057501 4,0.,0.11156731,0.,-0.02888207,-0.02324324,0.,-0.00759329,-0.00638939, 0.,0.03545415,0.02382276,-0.07430001,0.03537317,-0.02501261,-0.0005452 1,0.00195127,-0.00497976,-0.00054521,0.00534539,-0.00017975,0.08649744 ,0.03537317,-0.03345460,0.01444104,0.00195127,0.00170792,0.00287507,0. 00685032,-0.00758641,0.00051061,-0.04342229,0.03635770,-0.02501261,0.0 1444103,-0.02324324,-0.00657599,0.00379665,-0.00638939,0.00035232,-0.0 0041097,0.00290494,0.03070420,-0.01772708,0.02382276,-0.07430001,-0.03 537317,0.02501261,-0.00054521,-0.00195127,0.00497976,-0.00054521,-0.00 534539,0.00017975,-0.01110701,-0.00075247,0.00053207,0.08649744,-0.035 37317,-0.03345460,0.01444103,-0.00195127,0.00170792,0.00287507,-0.0068 5032,-0.00758641,0.00051061,0.00075247,0.00297539,-0.00009963,0.043422 29,0.03635770,0.02501261,0.01444103,-0.02324324,0.00657599,0.00379665, -0.00638939,-0.00035232,-0.00041097,0.00290494,-0.00053207,-0.00009963 ,0.00290494,-0.03070420,-0.01772708,0.02382276||0.,0.,0.,0.,0.,-0.0000 1174,0.,0.00001106,0.00000391,0.00000958,-0.00000553,0.00000391,-0.000 00958,-0.00000553,0.00000391|||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 11:49:13 2016.