Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7896. 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 10-Mar-2016 ****************************************** %chk=H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_AlCl4 -_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; ---------------------- HB915_alcl4-_ optf_pop ---------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl 0. 0. 3. Al 0. 0. 0. Cl 0. -2.82843 -1. Cl -2.44949 1.41421 -1. Cl 2.44949 1.41421 -1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.0 estimate D2E/DX2 ! ! R2 R(2,3) 3.0 estimate D2E/DX2 ! ! R3 R(2,4) 3.0 estimate D2E/DX2 ! ! R4 R(2,5) 3.0 estimate D2E/DX2 ! ! A1 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A2 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(3,2,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 3.000000 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.828427 -1.000000 4 17 0 -2.449490 1.414213 -1.000000 5 17 0 2.449490 1.414213 -1.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 3.000000 0.000000 3 Cl 4.898979 3.000000 0.000000 4 Cl 4.898979 3.000000 4.898979 0.000000 5 Cl 4.898979 3.000000 4.898979 4.898979 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 17 0 1.732051 1.732051 1.732051 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.732051 -1.732051 1.732051 4 17 0 -1.732051 1.732051 -1.732051 5 17 0 1.732051 -1.732051 -1.732051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6021777 0.6021777 0.6021777 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 343.2338580066 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= 9.85D-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) (A1) (T2) (T2) (T2) (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) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (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) = -2083.36673754 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.40206-101.40206-101.40206-101.40206 -56.10850 Alpha occ. eigenvalues -- -9.31388 -9.31387 -9.31387 -9.31387 -7.07667 Alpha occ. eigenvalues -- -7.07666 -7.07666 -7.07666 -7.06922 -7.06922 Alpha occ. eigenvalues -- -7.06922 -7.06921 -7.06921 -7.06921 -7.06920 Alpha occ. eigenvalues -- -7.06920 -4.17248 -2.72583 -2.72583 -2.72583 Alpha occ. eigenvalues -- -0.64152 -0.64029 -0.64029 -0.64029 -0.27781 Alpha occ. eigenvalues -- -0.19749 -0.19749 -0.19749 -0.17408 -0.17408 Alpha occ. eigenvalues -- -0.17408 -0.17365 -0.17365 -0.17062 -0.17062 Alpha occ. eigenvalues -- -0.17062 Alpha virt. eigenvalues -- -0.09043 0.05739 0.05739 0.05739 0.25503 Alpha virt. eigenvalues -- 0.27852 0.27852 0.27852 0.45815 0.45815 Alpha virt. eigenvalues -- 0.45815 0.47457 0.47457 0.55406 0.55933 Alpha virt. eigenvalues -- 0.55933 0.55933 0.59802 0.59802 0.59802 Alpha virt. eigenvalues -- 0.63002 0.63002 0.65743 0.65743 0.65743 Alpha virt. eigenvalues -- 0.80197 0.80197 0.80197 0.81520 1.01204 Alpha virt. eigenvalues -- 1.01204 1.01204 1.01432 1.01432 1.02533 Alpha virt. eigenvalues -- 1.02533 1.02533 1.02538 1.02538 1.02538 Alpha virt. eigenvalues -- 1.02539 1.02539 1.02612 1.02612 1.02612 Alpha virt. eigenvalues -- 1.03046 1.05519 1.05519 1.05519 2.08833 Alpha virt. eigenvalues -- 4.37627 4.37627 4.37627 4.39253 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -101.40206-101.40206-101.40206-101.40206 -56.10850 1 1 Cl 1S 0.49800 0.49800 0.49800 0.49800 0.00000 2 2S 0.00757 0.00758 0.00758 0.00758 -0.00001 3 2PX -0.00001 -0.00001 -0.00001 -0.00001 0.00000 4 2PY -0.00001 -0.00001 -0.00001 -0.00001 0.00000 5 2PZ -0.00001 -0.00001 -0.00001 -0.00001 0.00000 6 3S -0.01052 -0.01051 -0.01051 -0.01051 -0.00006 7 3PX 0.00002 0.00002 0.00002 0.00001 0.00001 8 3PY 0.00002 0.00001 0.00002 0.00002 0.00001 9 3PZ 0.00002 0.00002 0.00001 0.00002 0.00001 10 4S 0.00091 0.00085 0.00085 0.00085 -0.00008 11 4PX -0.00005 -0.00004 -0.00004 -0.00001 -0.00015 12 4PY -0.00005 -0.00001 -0.00004 -0.00004 -0.00015 13 4PZ -0.00005 -0.00004 -0.00001 -0.00004 -0.00015 14 5XX 0.00376 0.00377 0.00377 0.00377 0.00003 15 5YY 0.00376 0.00377 0.00377 0.00377 0.00003 16 5ZZ 0.00376 0.00377 0.00377 0.00377 0.00003 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00007 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00007 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00007 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99684 21 2S 0.00002 0.00000 0.00000 0.00000 0.01257 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00020 0.00000 0.00000 0.00000 -0.02602 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S -0.00039 0.00000 0.00000 0.00000 0.00401 30 4PX 0.00000 0.00000 0.00000 -0.00014 0.00000 31 4PY 0.00000 -0.00014 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00014 0.00000 0.00000 33 5XX -0.00003 0.00000 0.00000 0.00000 0.00916 34 5YY -0.00003 0.00000 0.00000 0.00000 0.00916 35 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00916 36 5XY 0.00000 0.00000 -0.00002 0.00000 0.00000 37 5XZ 0.00000 -0.00002 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 39 3 Cl 1S 0.49800 -0.49800 0.49800 -0.49800 0.00000 40 2S 0.00757 -0.00758 0.00758 -0.00758 -0.00001 41 2PX 0.00001 -0.00001 0.00001 -0.00001 0.00000 42 2PY 0.00001 -0.00001 0.00001 -0.00001 0.00000 43 2PZ -0.00001 0.00001 -0.00001 0.00001 0.00000 44 3S -0.01052 0.01051 -0.01051 0.01051 -0.00006 45 3PX -0.00002 0.00002 -0.00002 0.00001 -0.00001 46 3PY -0.00002 0.00001 -0.00002 0.00002 -0.00001 47 3PZ 0.00002 -0.00002 0.00001 -0.00002 0.00001 48 4S 0.00091 -0.00085 0.00085 -0.00085 -0.00008 49 4PX 0.00005 -0.00004 0.00004 -0.00001 0.00015 50 4PY 0.00005 -0.00001 0.00004 -0.00004 0.00015 51 4PZ -0.00005 0.00004 -0.00001 0.00004 -0.00015 52 5XX 0.00376 -0.00377 0.00377 -0.00377 0.00003 53 5YY 0.00376 -0.00377 0.00377 -0.00377 0.00003 54 5ZZ 0.00376 -0.00377 0.00377 -0.00377 0.00003 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00007 56 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 57 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 58 4 Cl 1S 0.49800 0.49800 -0.49800 -0.49800 0.00000 59 2S 0.00757 0.00758 -0.00758 -0.00758 -0.00001 60 2PX 0.00001 0.00001 -0.00001 -0.00001 0.00000 61 2PY -0.00001 -0.00001 0.00001 0.00001 0.00000 62 2PZ 0.00001 0.00001 -0.00001 -0.00001 0.00000 63 3S -0.01052 -0.01051 0.01051 0.01051 -0.00006 64 3PX -0.00002 -0.00002 0.00002 0.00001 -0.00001 65 3PY 0.00002 0.00001 -0.00002 -0.00002 0.00001 66 3PZ -0.00002 -0.00002 0.00001 0.00002 -0.00001 67 4S 0.00091 0.00085 -0.00085 -0.00085 -0.00008 68 4PX 0.00005 0.00004 -0.00004 -0.00001 0.00015 69 4PY -0.00005 -0.00001 0.00004 0.00004 -0.00015 70 4PZ 0.00005 0.00004 -0.00001 -0.00004 0.00015 71 5XX 0.00376 0.00377 -0.00377 -0.00377 0.00003 72 5YY 0.00376 0.00377 -0.00377 -0.00377 0.00003 73 5ZZ 0.00376 0.00377 -0.00377 -0.00377 0.00003 74 5XY 0.00000 0.00000 0.00000 0.00000 -0.00007 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00007 76 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 77 5 Cl 1S 0.49800 -0.49800 -0.49800 0.49800 0.00000 78 2S 0.00757 -0.00758 -0.00758 0.00758 -0.00001 79 2PX -0.00001 0.00001 0.00001 -0.00001 0.00000 80 2PY 0.00001 -0.00001 -0.00001 0.00001 0.00000 81 2PZ 0.00001 -0.00001 -0.00001 0.00001 0.00000 82 3S -0.01052 0.01051 0.01051 -0.01051 -0.00006 83 3PX 0.00002 -0.00002 -0.00002 0.00001 0.00001 84 3PY -0.00002 0.00001 0.00002 -0.00002 -0.00001 85 3PZ -0.00002 0.00002 0.00001 -0.00002 -0.00001 86 4S 0.00091 -0.00085 -0.00085 0.00085 -0.00008 87 4PX -0.00005 0.00004 0.00004 -0.00001 -0.00015 88 4PY 0.00005 -0.00001 -0.00004 0.00004 0.00015 89 4PZ 0.00005 -0.00004 -0.00001 0.00004 0.00015 90 5XX 0.00376 -0.00377 -0.00377 0.00377 0.00003 91 5YY 0.00376 -0.00377 -0.00377 0.00377 0.00003 92 5ZZ 0.00376 -0.00377 -0.00377 0.00377 0.00003 93 5XY 0.00000 0.00000 0.00000 0.00000 -0.00007 94 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -9.31388 -9.31387 -9.31387 -9.31387 -7.07667 1 1 Cl 1S -0.14234 -0.14235 -0.14235 -0.14235 -0.00038 2 2S 0.51125 0.51120 0.51120 0.51120 0.00123 3 2PX -0.00067 -0.00072 -0.00068 -0.00068 0.28602 4 2PY -0.00067 -0.00068 -0.00072 -0.00068 0.28602 5 2PZ -0.00067 -0.00068 -0.00068 -0.00072 0.28602 6 3S 0.03696 0.03680 0.03680 0.03680 -0.00048 7 3PX -0.00031 -0.00007 -0.00028 -0.00028 0.00853 8 3PY -0.00031 -0.00028 -0.00007 -0.00028 0.00853 9 3PZ -0.00031 -0.00028 -0.00028 -0.00007 0.00853 10 4S -0.00765 -0.00690 -0.00690 -0.00690 0.00202 11 4PX 0.00075 0.00008 0.00063 0.00063 -0.00302 12 4PY 0.00075 0.00063 0.00008 0.00063 -0.00302 13 4PZ 0.00075 0.00063 0.00063 0.00008 -0.00302 14 5XX -0.00801 -0.00808 -0.00813 -0.00813 -0.00025 15 5YY -0.00801 -0.00813 -0.00808 -0.00813 -0.00025 16 5ZZ -0.00801 -0.00813 -0.00813 -0.00808 -0.00025 17 5XY 0.00004 0.00006 0.00006 0.00004 -0.00002 18 5XZ 0.00004 0.00006 0.00004 0.00006 -0.00002 19 5YZ 0.00004 0.00004 0.00006 0.00006 -0.00002 20 2 Al 1S -0.00004 0.00000 0.00000 0.00000 0.00003 21 2S -0.00028 0.00000 0.00000 0.00000 0.00023 22 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 25 3S -0.00398 0.00000 0.00000 0.00000 0.00397 26 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 29 4S 0.00620 0.00000 0.00000 0.00000 -0.00609 30 4PX 0.00000 0.00258 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00258 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00258 0.00000 33 5XX 0.00068 0.00000 0.00000 0.00000 -0.00119 34 5YY 0.00068 0.00000 0.00000 0.00000 -0.00119 35 5ZZ 0.00068 0.00000 0.00000 0.00000 -0.00119 36 5XY 0.00000 0.00000 0.00000 0.00065 0.00000 37 5XZ 0.00000 0.00000 0.00065 0.00000 0.00000 38 5YZ 0.00000 0.00065 0.00000 0.00000 0.00000 39 3 Cl 1S -0.14234 0.14235 0.14235 -0.14235 -0.00038 40 2S 0.51125 -0.51120 -0.51120 0.51120 0.00123 41 2PX 0.00067 -0.00072 -0.00068 0.00068 -0.28602 42 2PY 0.00067 -0.00068 -0.00072 0.00068 -0.28602 43 2PZ -0.00067 0.00068 0.00068 -0.00072 0.28602 44 3S 0.03696 -0.03680 -0.03680 0.03680 -0.00048 45 3PX 0.00031 -0.00007 -0.00028 0.00028 -0.00853 46 3PY 0.00031 -0.00028 -0.00007 0.00028 -0.00853 47 3PZ -0.00031 0.00028 0.00028 -0.00007 0.00853 48 4S -0.00765 0.00690 0.00690 -0.00690 0.00202 49 4PX -0.00075 0.00008 0.00063 -0.00063 0.00302 50 4PY -0.00075 0.00063 0.00008 -0.00063 0.00302 51 4PZ 0.00075 -0.00063 -0.00063 0.00008 -0.00302 52 5XX -0.00801 0.00808 0.00813 -0.00813 -0.00025 53 5YY -0.00801 0.00813 0.00808 -0.00813 -0.00025 54 5ZZ -0.00801 0.00813 0.00813 -0.00808 -0.00025 55 5XY 0.00004 -0.00006 -0.00006 0.00004 -0.00002 56 5XZ -0.00004 0.00006 0.00004 -0.00006 0.00002 57 5YZ -0.00004 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4PX 0.00000 0.31655 88 4PY 0.00000 0.00000 0.31655 89 4PZ 0.00000 0.00000 0.00000 0.31655 90 5XX -0.00430 0.00000 0.00000 0.00000 0.00092 91 5YY -0.00430 0.00000 0.00000 0.00000 0.00028 92 5ZZ -0.00430 0.00000 0.00000 0.00000 0.00028 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 0.00092 92 5ZZ 0.00028 0.00092 93 5XY 0.00000 0.00000 0.00021 94 5XZ 0.00000 0.00000 0.00000 0.00021 95 5YZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98829 3 2PX 1.99112 4 2PY 1.99112 5 2PZ 1.99112 6 3S 1.47186 7 3PX 1.16719 8 3PY 1.16719 9 3PZ 1.16719 10 4S 0.60003 11 4PX 0.66916 12 4PY 0.66916 13 4PZ 0.66916 14 5XX -0.02032 15 5YY -0.02032 16 5ZZ -0.02032 17 5XY 0.00038 18 5XZ 0.00038 19 5YZ 0.00038 20 2 Al 1S 1.99893 21 2S 1.99192 22 2PX 1.98764 23 2PY 1.98764 24 2PZ 1.98764 25 3S 1.23144 26 3PX 0.18543 27 3PY 0.18543 28 3PZ 0.18543 29 4S 0.22002 30 4PX 0.07112 31 4PY 0.07112 32 4PZ 0.07112 33 5XX -0.04704 34 5YY -0.04704 35 5ZZ -0.04704 36 5XY 0.01351 37 5XZ 0.01351 38 5YZ 0.01351 39 3 Cl 1S 1.99865 40 2S 1.98829 41 2PX 1.99112 42 2PY 1.99112 43 2PZ 1.99112 44 3S 1.47186 45 3PX 1.16719 46 3PY 1.16719 47 3PZ 1.16719 48 4S 0.60003 49 4PX 0.66916 50 4PY 0.66916 51 4PZ 0.66916 52 5XX -0.02032 53 5YY -0.02032 54 5ZZ -0.02032 55 5XY 0.00038 56 5XZ 0.00038 57 5YZ 0.00038 58 4 Cl 1S 1.99865 59 2S 1.98829 60 2PX 1.99112 61 2PY 1.99112 62 2PZ 1.99112 63 3S 1.47186 64 3PX 1.16719 65 3PY 1.16719 66 3PZ 1.16719 67 4S 0.60003 68 4PX 0.66916 69 4PY 0.66916 70 4PZ 0.66916 71 5XX -0.02032 72 5YY -0.02032 73 5ZZ -0.02032 74 5XY 0.00038 75 5XZ 0.00038 76 5YZ 0.00038 77 5 Cl 1S 1.99865 78 2S 1.98829 79 2PX 1.99112 80 2PY 1.99112 81 2PZ 1.99112 82 3S 1.47186 83 3PX 1.16719 84 3PY 1.16719 85 3PZ 1.16719 86 4S 0.60003 87 4PX 0.66916 88 4PY 0.66916 89 4PZ 0.66916 90 5XX -0.02032 91 5YY -0.02032 92 5ZZ -0.02032 93 5XY 0.00038 94 5XZ 0.00038 95 5YZ 0.00038 Condensed to atoms (all electrons): 1 2 3 4 5 1 Cl 17.343921 0.143116 -0.001869 -0.001869 -0.001869 2 Al 0.143116 11.501808 0.143116 0.143116 0.143116 3 Cl -0.001869 0.143116 17.343921 -0.001869 -0.001869 4 Cl -0.001869 0.143116 -0.001869 17.343921 -0.001869 5 Cl -0.001869 0.143116 -0.001869 -0.001869 17.343921 Mulliken charges: 1 1 Cl -0.481432 2 Al 0.925727 3 Cl -0.481432 4 Cl -0.481432 5 Cl -0.481432 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.481432 2 Al 0.925727 3 Cl -0.481432 4 Cl -0.481432 5 Cl -0.481432 Electronic spatial extent (au): = 2384.2057 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= -89.0925 YY= -89.0925 ZZ= -89.0925 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= -33.6516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1132.2399 YYYY= -1132.2399 ZZZZ= -1132.2399 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -405.3856 XXZZ= -405.3856 YYZZ= -405.3856 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.432338580066D+02 E-N=-5.651474402829D+03 KE= 2.075659404558D+03 Symmetry A KE= 6.380878353757D+02 Symmetry B1 KE= 4.791905230608D+02 Symmetry B2 KE= 4.791905230608D+02 Symmetry B3 KE= 4.791905230608D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.402061 136.907838 2 (T2)--O -101.402060 136.907825 3 (T2)--O -101.402060 136.907825 4 (T2)--O -101.402060 136.907825 5 (A1)--O -56.108498 79.155286 6 (A1)--O -9.313885 21.552296 7 (T2)--O -9.313870 21.553066 8 (T2)--O -9.313870 21.553066 9 (T2)--O -9.313870 21.553066 10 (A1)--O -7.076670 20.544375 11 (T2)--O -7.076659 20.546349 12 (T2)--O -7.076659 20.546349 13 (T2)--O -7.076659 20.546349 14 (T2)--O -7.069224 20.555163 15 (T2)--O -7.069224 20.555163 16 (T2)--O -7.069224 20.555163 17 (T1)--O -7.069210 20.557552 18 (T1)--O -7.069210 20.557552 19 (T1)--O -7.069210 20.557552 20 (E)--O -7.069204 20.558408 21 (E)--O -7.069204 20.558408 22 (A1)--O -4.172479 10.794076 23 (T2)--O -2.725827 9.833271 24 (T2)--O -2.725827 9.833271 25 (T2)--O -2.725827 9.833271 26 (A1)--O -0.641515 3.147801 27 (T2)--O -0.640289 3.179317 28 (T2)--O -0.640289 3.179317 29 (T2)--O -0.640289 3.179317 30 (A1)--O -0.277809 1.415706 31 (T2)--O -0.197491 2.004194 32 (T2)--O -0.197491 2.004194 33 (T2)--O -0.197491 2.004194 34 (T2)--O -0.174077 2.203031 35 (T2)--O -0.174077 2.203031 36 (T2)--O -0.174077 2.203031 37 (E)--O -0.173649 2.204862 38 (E)--O -0.173649 2.204862 39 (T1)--O -0.170616 2.255494 40 (T1)--O -0.170616 2.255494 41 (T1)--O -0.170616 2.255494 42 (A1)--V -0.090426 2.347527 43 (T2)--V 0.057393 1.298717 44 (T2)--V 0.057393 1.298717 45 (T2)--V 0.057393 1.298717 46 (A1)--V 0.255031 0.989518 47 (T2)--V 0.278522 1.099557 48 (T2)--V 0.278522 1.099557 49 (T2)--V 0.278522 1.099557 50 (T2)--V 0.458145 1.792122 51 (T2)--V 0.458145 1.792122 52 (T2)--V 0.458145 1.792122 53 (E)--V 0.474566 1.729886 54 (E)--V 0.474566 1.729886 55 (A1)--V 0.554057 2.512972 56 (T2)--V 0.559325 2.401881 57 (T2)--V 0.559325 2.401881 58 (T2)--V 0.559325 2.401881 59 (T1)--V 0.598017 2.800986 60 (T1)--V 0.598017 2.800986 61 (T1)--V 0.598017 2.800986 62 (E)--V 0.630015 2.223170 63 (E)--V 0.630015 2.223170 64 (T2)--V 0.657426 2.671261 65 (T2)--V 0.657426 2.671261 66 (T2)--V 0.657426 2.671261 67 (T2)--V 0.801970 2.482587 68 (T2)--V 0.801970 2.482587 69 (T2)--V 0.801970 2.482587 70 (A1)--V 0.815201 2.819904 71 (T1)--V 1.012038 2.625123 72 (T1)--V 1.012038 2.625123 73 (T1)--V 1.012038 2.625123 74 (E)--V 1.014318 2.624557 75 (E)--V 1.014318 2.624557 76 (T2)--V 1.025328 2.625927 77 (T2)--V 1.025328 2.625927 78 (T2)--V 1.025328 2.625927 79 (T1)--V 1.025380 2.625001 80 (T1)--V 1.025380 2.625001 81 (T1)--V 1.025380 2.625001 82 (E)--V 1.025393 2.624995 83 (E)--V 1.025393 2.624995 84 (T2)--V 1.026117 2.634722 85 (T2)--V 1.026117 2.634722 86 (T2)--V 1.026117 2.634722 87 (A1)--V 1.030461 2.710529 88 (T2)--V 1.055192 2.693909 89 (T2)--V 1.055192 2.693909 90 (T2)--V 1.055192 2.693909 91 (A1)--V 2.088333 6.116063 92 (T2)--V 4.376266 14.954714 93 (T2)--V 4.376266 14.954714 94 (T2)--V 4.376266 14.954714 95 (A1)--V 4.392532 14.884698 Total kinetic energy from orbitals= 2.075659404558D+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: HB915_alcl4-_ optf_pop 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 Cl 1 S Cor( 1S) 2.00000 -100.23955 2 Cl 1 S Cor( 2S) 1.99997 -10.16418 3 Cl 1 S Val( 3S) 1.97599 -0.93697 4 Cl 1 S Ryd( 4S) 0.00047 0.63048 5 Cl 1 S Ryd( 5S) 0.00000 4.36665 6 Cl 1 px Cor( 2p) 1.99999 -7.07118 7 Cl 1 px Val( 3p) 1.85234 -0.17260 8 Cl 1 px Ryd( 4p) 0.00007 0.63083 9 Cl 1 py Cor( 2p) 1.99999 -7.07118 10 Cl 1 py Val( 3p) 1.85234 -0.17260 11 Cl 1 py Ryd( 4p) 0.00007 0.63083 12 Cl 1 pz Cor( 2p) 1.99999 -7.07118 13 Cl 1 pz Val( 3p) 1.85234 -0.17260 14 Cl 1 pz Ryd( 4p) 0.00007 0.63083 15 Cl 1 dxy Ryd( 3d) 0.00023 1.02007 16 Cl 1 dxz Ryd( 3d) 0.00023 1.02007 17 Cl 1 dyz Ryd( 3d) 0.00023 1.02007 18 Cl 1 dx2y2 Ryd( 3d) 0.00006 1.01840 19 Cl 1 dz2 Ryd( 3d) 0.00006 1.01840 20 Al 2 S Cor( 1S) 2.00000 -51.35380 21 Al 2 S Cor( 2S) 2.00000 -8.92504 22 Al 2 S Val( 3S) 1.27993 -0.22205 23 Al 2 S Ryd( 4S) 0.00048 0.45749 24 Al 2 S Ryd( 5S) 0.00000 1.88359 25 Al 2 px Cor( 2p) 2.00000 -2.72568 26 Al 2 px Val( 3p) 0.18436 0.03069 27 Al 2 px Ryd( 4p) 0.00622 0.29431 28 Al 2 py Cor( 2p) 2.00000 -2.72568 29 Al 2 py Val( 3p) 0.18436 0.03069 30 Al 2 py Ryd( 4p) 0.00622 0.29431 31 Al 2 pz Cor( 2p) 2.00000 -2.72568 32 Al 2 pz Val( 3p) 0.18436 0.03069 33 Al 2 pz Ryd( 4p) 0.00622 0.29431 34 Al 2 dxy Ryd( 3d) 0.00271 0.58838 35 Al 2 dxz Ryd( 3d) 0.00271 0.58838 36 Al 2 dyz Ryd( 3d) 0.00271 0.58838 37 Al 2 dx2y2 Ryd( 3d) 0.00097 0.53445 38 Al 2 dz2 Ryd( 3d) 0.00097 0.53445 39 Cl 3 S Cor( 1S) 2.00000 -100.23955 40 Cl 3 S Cor( 2S) 1.99997 -10.16418 41 Cl 3 S Val( 3S) 1.97599 -0.93697 42 Cl 3 S Ryd( 4S) 0.00047 0.63048 43 Cl 3 S Ryd( 5S) 0.00000 4.36665 44 Cl 3 px Cor( 2p) 1.99999 -7.07118 45 Cl 3 px Val( 3p) 1.85234 -0.17260 46 Cl 3 px Ryd( 4p) 0.00007 0.63083 47 Cl 3 py Cor( 2p) 1.99999 -7.07118 48 Cl 3 py Val( 3p) 1.85234 -0.17260 49 Cl 3 py Ryd( 4p) 0.00007 0.63083 50 Cl 3 pz Cor( 2p) 1.99999 -7.07118 51 Cl 3 pz Val( 3p) 1.85234 -0.17260 52 Cl 3 pz Ryd( 4p) 0.00007 0.63083 53 Cl 3 dxy Ryd( 3d) 0.00023 1.02007 54 Cl 3 dxz Ryd( 3d) 0.00023 1.02007 55 Cl 3 dyz Ryd( 3d) 0.00023 1.02007 56 Cl 3 dx2y2 Ryd( 3d) 0.00006 1.01840 57 Cl 3 dz2 Ryd( 3d) 0.00006 1.01840 58 Cl 4 S Cor( 1S) 2.00000 -100.23955 59 Cl 4 S Cor( 2S) 1.99997 -10.16418 60 Cl 4 S Val( 3S) 1.97599 -0.93697 61 Cl 4 S Ryd( 4S) 0.00047 0.63048 62 Cl 4 S Ryd( 5S) 0.00000 4.36665 63 Cl 4 px Cor( 2p) 1.99999 -7.07118 64 Cl 4 px Val( 3p) 1.85234 -0.17260 65 Cl 4 px Ryd( 4p) 0.00007 0.63083 66 Cl 4 py Cor( 2p) 1.99999 -7.07118 67 Cl 4 py Val( 3p) 1.85234 -0.17260 68 Cl 4 py Ryd( 4p) 0.00007 0.63083 69 Cl 4 pz Cor( 2p) 1.99999 -7.07118 70 Cl 4 pz Val( 3p) 1.85234 -0.17260 71 Cl 4 pz Ryd( 4p) 0.00007 0.63083 72 Cl 4 dxy Ryd( 3d) 0.00023 1.02007 73 Cl 4 dxz Ryd( 3d) 0.00023 1.02007 74 Cl 4 dyz Ryd( 3d) 0.00023 1.02007 75 Cl 4 dx2y2 Ryd( 3d) 0.00006 1.01840 76 Cl 4 dz2 Ryd( 3d) 0.00006 1.01840 77 Cl 5 S Cor( 1S) 2.00000 -100.23955 78 Cl 5 S Cor( 2S) 1.99997 -10.16418 79 Cl 5 S Val( 3S) 1.97599 -0.93697 80 Cl 5 S Ryd( 4S) 0.00047 0.63048 81 Cl 5 S Ryd( 5S) 0.00000 4.36665 82 Cl 5 px Cor( 2p) 1.99999 -7.07118 83 Cl 5 px Val( 3p) 1.85234 -0.17260 84 Cl 5 px Ryd( 4p) 0.00007 0.63083 85 Cl 5 py Cor( 2p) 1.99999 -7.07118 86 Cl 5 py Val( 3p) 1.85234 -0.17260 87 Cl 5 py Ryd( 4p) 0.00007 0.63083 88 Cl 5 pz Cor( 2p) 1.99999 -7.07118 89 Cl 5 pz Val( 3p) 1.85234 -0.17260 90 Cl 5 pz Ryd( 4p) 0.00007 0.63083 91 Cl 5 dxy Ryd( 3d) 0.00023 1.02007 92 Cl 5 dxz Ryd( 3d) 0.00023 1.02007 93 Cl 5 dyz Ryd( 3d) 0.00023 1.02007 94 Cl 5 dx2y2 Ryd( 3d) 0.00006 1.01840 95 Cl 5 dz2 Ryd( 3d) 0.00006 1.01840 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.53445 9.99994 7.53303 0.00148 17.53445 Al 2 1.13778 9.99999 1.83300 0.02922 11.86222 Cl 3 -0.53445 9.99994 7.53303 0.00148 17.53445 Cl 4 -0.53445 9.99994 7.53303 0.00148 17.53445 Cl 5 -0.53445 9.99994 7.53303 0.00148 17.53445 ======================================================================= * Total * -1.00000 49.99976 31.96510 0.03513 82.00000 Natural Population -------------------------------------------------------- Core 49.99976 ( 99.9995% of 50) Valence 31.96510 ( 99.8910% of 32) Natural Minimal Basis 81.96487 ( 99.9572% of 82) Natural Rydberg Basis 0.03513 ( 0.0428% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.98)3p( 5.56) Al 2 [core]3S( 1.28)3p( 0.55)3d( 0.01)4p( 0.02) Cl 3 [core]3S( 1.98)3p( 5.56) Cl 4 [core]3S( 1.98)3p( 5.56) Cl 5 [core]3S( 1.98)3p( 5.56) 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 80.77418 1.22582 25 2 0 14 4 4 0.50 2(2) 1.90 80.77418 1.22582 25 2 0 14 4 4 0.50 3(1) 1.80 80.77418 1.22582 25 2 0 14 2 4 0.50 4(2) 1.80 80.77418 1.22582 25 2 0 14 2 4 0.50 5(1) 1.70 80.77418 1.22582 25 2 0 14 2 4 0.50 6(2) 1.70 80.77418 1.22582 25 2 0 14 2 4 0.50 7(1) 1.60 80.77418 1.22582 25 2 0 14 2 4 0.50 8(2) 1.60 80.77418 1.22582 25 2 0 14 2 4 0.50 9(1) 1.50 80.13616 1.86384 25 0 0 16 0 4 0.50 10(2) 1.50 80.13616 1.86384 25 0 0 16 0 4 0.50 11(1) 1.90 80.77418 1.22582 25 2 0 14 4 4 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 49.99976 (100.000% of 50) Valence Lewis 30.77442 ( 96.170% of 32) ================== ============================ Total Lewis 80.77418 ( 98.505% of 82) ----------------------------------------------------- Valence non-Lewis 1.19525 ( 1.458% of 82) Rydberg non-Lewis 0.03057 ( 0.037% of 82) ================== ============================ Total non-Lewis 1.22582 ( 1.495% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.89848) BD ( 1)Al 2 -Cl 3 ( 21.15%) 0.4599*Al 2 s( 47.96%)p 1.07( 51.23%)d 0.02( 0.81%) 0.0000 0.0000 0.6925 0.0006 0.0000 0.0000 -0.1411 -0.0127 0.0000 -0.4941 -0.0444 0.0000 0.4941 0.0444 0.0622 -0.0622 -0.0178 0.0000 0.0000 ( 78.85%) 0.8880*Cl 3 s( 2.95%)p32.85( 97.00%)d 0.01( 0.04%) 0.0000 0.0000 0.1714 0.0127 -0.0007 0.0000 0.5686 0.0016 0.0000 0.5686 0.0016 0.0000 -0.5686 -0.0016 0.0119 -0.0119 -0.0119 0.0000 0.0000 2. (1.89848) BD ( 1)Al 2 -Cl 4 ( 21.15%) 0.4599*Al 2 s( 47.96%)p 1.07( 51.23%)d 0.02( 0.81%) 0.0000 0.0000 0.6925 0.0006 0.0000 0.0000 -0.1411 -0.0127 0.0000 0.4941 0.0444 0.0000 -0.4941 -0.0444 -0.0622 0.0622 -0.0178 0.0000 0.0000 ( 78.85%) 0.8880*Cl 4 s( 2.95%)p32.85( 97.00%)d 0.01( 0.04%) 0.0000 0.0000 0.1714 0.0127 -0.0007 0.0000 0.5686 0.0016 0.0000 -0.5686 -0.0016 0.0000 0.5686 0.0016 -0.0119 0.0119 -0.0119 0.0000 0.0000 3. (2.00000) CR ( 1)Cl 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 4. (1.99997) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0001 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 5. (1.99999) CR ( 3)Cl 1 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 6. (1.99999) CR ( 4)Cl 1 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 7. (1.99999) CR ( 5)Cl 1 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 8. (2.00000) CR ( 1)Al 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 9. (2.00000) CR ( 2)Al 2 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 10. (2.00000) CR ( 3)Al 2 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 11. (2.00000) CR ( 4)Al 2 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 12. (2.00000) CR ( 5)Al 2 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 13. (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 14. (1.99997) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0001 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 15. (1.99999) 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 16. (1.99999) 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 17. (1.99999) 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 18. (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 19. (1.99997) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0001 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 20. (1.99999) 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 21. (1.99999) 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 22. (1.99999) 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 23. (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 24. (1.99997) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0001 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 25. (1.99999) 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 26. (1.99999) 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 27. (1.99999) 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 28. (1.98814) LP ( 1)Cl 1 s( 97.06%)p 0.03( 2.94%)d 0.00( 0.00%) 0.0000 -0.0001 0.9852 -0.0019 0.0001 0.0001 0.0990 -0.0008 0.0001 0.0990 -0.0008 0.0001 0.0990 -0.0008 0.0029 0.0029 0.0029 0.0000 0.0000 29. (1.98325) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 0.0011 0.0000 0.7073 -0.0011 0.0000 -0.0003 0.0000 0.0000 0.0025 -0.0025 0.0051 0.0000 30. (1.98325) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4085 0.0007 0.0000 -0.4080 0.0007 0.0000 0.8165 -0.0013 0.0029 -0.0014 -0.0015 0.0000 -0.0051 31. (1.57947) LP ( 4)Cl 1 s( 2.96%)p32.83( 97.01%)d 0.01( 0.03%) 0.0000 0.0000 0.1714 0.0135 -0.0006 0.0000 -0.5687 -0.0026 0.0000 -0.5687 -0.0026 0.0000 -0.5687 -0.0026 0.0106 0.0106 0.0106 0.0000 0.0000 32. (0.22953) LP*( 1)Al 2 s( 4.05%)p23.52( 95.32%)d 0.15( 0.62%) 0.0000 0.0000 0.2013 -0.0008 0.0000 0.0000 0.9762 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0789 0.0000 0.0000 33. (0.18525) LP*( 2)Al 2 s( 0.00%)p 1.00( 99.52%)d 0.00( 0.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7054 0.0006 0.0000 0.7054 0.0006 0.0492 0.0492 0.0000 0.0000 0.0000 34. (1.98814) LP ( 1)Cl 3 s( 97.06%)p 0.03( 2.94%)d 0.00( 0.00%) 0.0000 -0.0001 0.9852 -0.0019 0.0001 -0.0001 -0.0990 0.0008 -0.0001 -0.0990 0.0008 0.0001 0.0990 -0.0008 0.0029 -0.0029 -0.0029 0.0000 0.0000 35. (1.98325) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7069 0.0011 0.0000 0.7073 -0.0011 0.0000 0.0003 0.0000 0.0000 0.0025 -0.0025 -0.0051 0.0000 36. (1.98325) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4085 -0.0007 0.0000 0.4080 -0.0007 0.0000 0.8165 -0.0013 0.0029 0.0014 0.0015 0.0000 -0.0051 37. (1.98814) LP ( 1)Cl 4 s( 97.06%)p 0.03( 2.94%)d 0.00( 0.00%) 0.0000 -0.0001 0.9852 -0.0019 0.0001 -0.0001 -0.0990 0.0008 0.0001 0.0990 -0.0008 -0.0001 -0.0990 0.0008 -0.0029 0.0029 -0.0029 0.0000 0.0000 38. (1.98325) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7069 -0.0011 0.0000 0.7073 -0.0011 0.0000 0.0003 0.0000 0.0000 0.0025 0.0025 0.0051 0.0000 39. (1.98325) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4085 0.0007 0.0000 0.4080 -0.0007 0.0000 0.8165 -0.0013 0.0029 0.0014 -0.0015 0.0000 0.0051 40. (1.98814) LP ( 1)Cl 5 s( 97.06%)p 0.03( 2.94%)d 0.00( 0.00%) 0.0000 -0.0001 0.9852 -0.0019 0.0001 0.0001 0.0990 -0.0008 -0.0001 -0.0990 0.0008 -0.0001 -0.0990 0.0008 -0.0029 -0.0029 0.0029 0.0000 0.0000 41. (1.98325) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7069 -0.0011 0.0000 0.7073 -0.0011 0.0000 -0.0003 0.0000 0.0000 0.0025 0.0025 -0.0051 0.0000 42. (1.98325) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4085 -0.0007 0.0000 -0.4080 0.0007 0.0000 0.8165 -0.0013 0.0029 -0.0014 0.0015 0.0000 0.0051 43. (1.57947) LP ( 4)Cl 5 s( 2.96%)p32.83( 97.01%)d 0.01( 0.03%) 0.0000 0.0000 0.1714 0.0135 -0.0006 0.0000 -0.5687 -0.0026 0.0000 0.5687 0.0026 0.0000 0.5687 0.0026 -0.0106 -0.0106 0.0106 0.0000 0.0000 44. (0.00029) RY*( 1)Cl 1 s( 58.22%)p 0.66( 38.72%)d 0.05( 3.06%) 0.0000 0.0000 -0.0003 0.7608 0.0580 0.0000 0.0057 -0.3592 0.0000 0.0057 -0.3592 0.0000 0.0057 -0.3592 -0.1010 -0.1010 -0.1010 0.0000 0.0000 45. (0.00005) RY*( 2)Cl 1 s( 10.37%)p 0.17( 1.76%)d 8.47( 87.87%) 46. (0.00002) RY*( 3)Cl 1 s( 9.26%)p 9.44( 87.38%)d 0.36( 3.36%) 47. (0.00002) RY*( 4)Cl 1 s( 6.44%)p14.14( 91.12%)d 0.38( 2.44%) 48. (0.00001) RY*( 5)Cl 1 s( 15.58%)p 5.13( 79.94%)d 0.29( 4.48%) 49. (0.00000) RY*( 6)Cl 1 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 50. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 51. (0.00000) RY*( 8)Cl 1 s( 0.10%)p 5.04( 0.53%)d99.99( 99.37%) 52. (0.00001) RY*( 9)Cl 1 s( 0.04%)p 5.46( 0.19%)d99.99( 99.77%) 53. (0.00001) RY*(10)Cl 1 s( 0.01%)p 8.52( 0.10%)d99.99( 99.89%) 54. (0.00900) RY*( 1)Al 2 s( 0.00%)p 1.00( 83.43%)d 0.20( 16.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0937 -0.6391 0.0000 -0.0937 0.6391 0.2878 -0.2878 0.0000 0.0000 0.0000 55. (0.00756) RY*( 2)Al 2 s( 0.03%)p99.99( 84.90%)d99.99( 15.08%) 0.0000 0.0000 0.0163 -0.0026 0.0000 0.0000 -0.0518 0.9199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3883 0.0000 0.0000 56. (0.00712) RY*( 3)Al 2 s( 0.00%)p 1.00( 85.59%)d 0.17( 14.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0193 0.6539 0.0000 -0.0193 0.6539 0.2684 0.2684 0.0000 0.0000 0.0000 57. (0.00097) RY*( 4)Al 2 s( 0.00%)p 1.00( 18.11%)d 4.52( 81.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0540 -0.2961 0.0000 0.0540 0.2961 -0.6399 0.6399 0.0000 0.0000 0.0000 58. (0.00097) RY*( 5)Al 2 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 59. (0.00097) RY*( 6)Al 2 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 60. (0.00094) RY*( 7)Al 2 s( 0.01%)p 1.00( 15.76%)d 5.34( 84.23%) 0.0000 0.0000 -0.0026 0.0066 0.0000 0.0000 0.0675 0.3912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9178 0.0000 0.0000 61. (0.00093) RY*( 8)Al 2 s( 0.00%)p 1.00( 14.90%)d 5.71( 85.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0453 -0.2691 0.0000 -0.0453 -0.2691 0.6523 0.6523 0.0000 0.0000 0.0000 62. (0.00048) RY*( 9)Al 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 0.0000 0.0000 -0.0006 1.0000 0.0000 0.0000 0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 0.0000 63. (0.00000) RY*(10)Al 2 s(100.00%) 64. (0.00030) RY*( 1)Cl 3 s( 56.67%)p 0.69( 39.30%)d 0.07( 4.03%) 0.0000 0.0000 0.0002 0.7507 0.0567 0.0000 -0.0042 0.3619 0.0000 -0.0042 0.3619 0.0000 0.0042 -0.3619 -0.1159 0.1159 0.1159 0.0000 0.0000 65. (0.00005) RY*( 2)Cl 3 s( 12.15%)p 0.12( 1.51%)d 7.11( 86.34%) 66. (0.00002) RY*( 3)Cl 3 s( 9.18%)p 9.51( 87.31%)d 0.38( 3.51%) 67. (0.00002) RY*( 4)Cl 3 s( 6.32%)p14.42( 91.16%)d 0.40( 2.52%) 68. (0.00001) RY*( 5)Cl 3 s( 15.57%)p 5.12( 79.66%)d 0.31( 4.78%) 69. (0.00000) RY*( 6)Cl 3 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 70. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 71. (0.00000) RY*( 8)Cl 3 s( 0.10%)p 5.11( 0.52%)d99.99( 99.38%) 72. (0.00001) RY*( 9)Cl 3 s( 0.03%)p 5.54( 0.19%)d99.99( 99.78%) 73. (0.00001) RY*(10)Cl 3 s( 0.01%)p 8.73( 0.10%)d99.99( 99.89%) 74. (0.00030) RY*( 1)Cl 4 s( 56.67%)p 0.69( 39.30%)d 0.07( 4.03%) 0.0000 0.0000 0.0002 0.7507 0.0567 0.0000 -0.0042 0.3619 0.0000 0.0042 -0.3619 0.0000 -0.0042 0.3619 0.1159 -0.1159 0.1159 0.0000 0.0000 75. (0.00005) RY*( 2)Cl 4 s( 12.15%)p 0.12( 1.51%)d 7.11( 86.34%) 76. (0.00002) RY*( 3)Cl 4 s( 9.18%)p 9.51( 87.31%)d 0.38( 3.51%) 77. (0.00002) RY*( 4)Cl 4 s( 6.32%)p14.42( 91.16%)d 0.40( 2.52%) 78. (0.00001) RY*( 5)Cl 4 s( 15.57%)p 5.12( 79.66%)d 0.31( 4.78%) 79. (0.00000) RY*( 6)Cl 4 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 80. (0.00000) RY*( 7)Cl 4 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 81. (0.00000) RY*( 8)Cl 4 s( 0.10%)p 5.11( 0.52%)d99.99( 99.38%) 82. (0.00001) RY*( 9)Cl 4 s( 0.03%)p 5.54( 0.19%)d99.99( 99.78%) 83. (0.00001) RY*(10)Cl 4 s( 0.01%)p 8.73( 0.10%)d99.99( 99.89%) 84. (0.00029) RY*( 1)Cl 5 s( 58.22%)p 0.66( 38.72%)d 0.05( 3.06%) 0.0000 0.0000 -0.0003 0.7608 0.0580 0.0000 0.0057 -0.3592 0.0000 -0.0057 0.3592 0.0000 -0.0057 0.3592 0.1010 0.1010 -0.1010 0.0000 0.0000 85. (0.00005) RY*( 2)Cl 5 s( 10.37%)p 0.17( 1.76%)d 8.47( 87.87%) 86. (0.00002) RY*( 3)Cl 5 s( 9.26%)p 9.44( 87.38%)d 0.36( 3.36%) 87. (0.00002) RY*( 4)Cl 5 s( 6.44%)p14.14( 91.12%)d 0.38( 2.44%) 88. (0.00001) RY*( 5)Cl 5 s( 15.58%)p 5.13( 79.94%)d 0.29( 4.48%) 89. (0.00000) RY*( 6)Cl 5 s( 99.95%)p 0.00( 0.04%)d 0.00( 0.01%) 90. (0.00000) RY*( 7)Cl 5 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 91. (0.00000) RY*( 8)Cl 5 s( 0.10%)p 5.04( 0.53%)d99.99( 99.37%) 92. (0.00001) RY*( 9)Cl 5 s( 0.04%)p 5.46( 0.19%)d99.99( 99.77%) 93. (0.00001) RY*(10)Cl 5 s( 0.01%)p 8.52( 0.10%)d99.99( 99.89%) 94. (0.39024) BD*( 1)Al 2 -Cl 3 ( 78.85%) 0.8880*Al 2 s( 47.96%)p 1.07( 51.23%)d 0.02( 0.81%) 0.0000 0.0000 0.6925 0.0006 0.0000 0.0000 -0.1411 -0.0127 0.0000 -0.4941 -0.0444 0.0000 0.4941 0.0444 0.0622 -0.0622 -0.0178 0.0000 0.0000 ( 21.15%) -0.4599*Cl 3 s( 2.95%)p32.85( 97.00%)d 0.01( 0.04%) 0.0000 0.0000 0.1714 0.0127 -0.0007 0.0000 0.5686 0.0016 0.0000 0.5686 0.0016 0.0000 -0.5686 -0.0016 0.0119 -0.0119 -0.0119 0.0000 0.0000 95. (0.39024) BD*( 1)Al 2 -Cl 4 ( 78.85%) 0.8880*Al 2 s( 47.96%)p 1.07( 51.23%)d 0.02( 0.81%) 0.0000 0.0000 0.6925 0.0006 0.0000 0.0000 -0.1411 -0.0127 0.0000 0.4941 0.0444 0.0000 -0.4941 -0.0444 -0.0622 0.0622 -0.0178 0.0000 0.0000 ( 21.15%) -0.4599*Cl 4 s( 2.95%)p32.85( 97.00%)d 0.01( 0.04%) 0.0000 0.0000 0.1714 0.0127 -0.0007 0.0000 0.5686 0.0016 0.0000 -0.5686 -0.0016 0.0000 0.5686 0.0016 -0.0119 0.0119 -0.0119 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 ======================================================================================== 1. BD ( 1)Al 2 -Cl 3 54.7 225.0 46.1 254.1 23.8 -- -- -- 2. BD ( 1)Al 2 -Cl 4 125.3 135.0 133.9 105.9 23.8 -- -- -- 29. LP ( 2)Cl 1 -- -- 90.0 135.0 -- -- -- -- 30. LP ( 3)Cl 1 -- -- 35.3 225.0 -- -- -- -- 31. LP ( 4)Cl 1 -- -- 125.3 225.0 -- -- -- -- 32. LP*( 1)Al 2 -- -- 90.0 0.0 -- -- -- -- 33. LP*( 2)Al 2 -- -- 45.0 90.0 -- -- -- -- 35. LP ( 2)Cl 3 -- -- 90.0 135.0 -- -- -- -- 36. LP ( 3)Cl 3 -- -- 35.3 45.0 -- -- -- -- 38. LP ( 2)Cl 4 -- -- 90.0 45.0 -- -- -- -- 39. LP ( 3)Cl 4 -- -- 35.3 135.0 -- -- -- -- 41. LP ( 2)Cl 5 -- -- 90.0 45.0 -- -- -- -- 42. LP ( 3)Cl 5 -- -- 35.3 315.0 -- -- -- -- 43. LP ( 4)Cl 5 -- -- 54.7 135.0 -- -- -- -- 94. BD*( 1)Al 2 -Cl 3 54.7 225.0 46.1 254.1 23.8 -- -- -- 95. BD*( 1)Al 2 -Cl 4 125.3 135.0 133.9 105.9 23.8 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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 None above threshold from unit 1 to unit 2 3. CR ( 1)Cl 1 / 32. LP*( 1)Al 2 0.16 100.26 0.120 3. CR ( 1)Cl 1 / 33. LP*( 2)Al 2 0.27 100.27 0.154 3. CR ( 1)Cl 1 / 56. RY*( 3)Al 2 0.07 100.57 0.073 4. CR ( 2)Cl 1 / 32. LP*( 1)Al 2 1.28 10.19 0.109 4. CR ( 2)Cl 1 / 33. LP*( 2)Al 2 2.16 10.20 0.139 4. CR ( 2)Cl 1 / 55. RY*( 2)Al 2 0.28 10.50 0.048 4. CR ( 2)Cl 1 / 56. RY*( 3)Al 2 0.53 10.50 0.066 4. CR ( 2)Cl 1 / 94. BD*( 1)Al 2 -Cl 3 0.08 10.12 0.028 4. CR ( 2)Cl 1 / 95. BD*( 1)Al 2 -Cl 4 0.08 10.12 0.028 5. CR ( 3)Cl 1 / 33. LP*( 2)Al 2 0.06 7.11 0.019 28. LP ( 1)Cl 1 / 32. LP*( 1)Al 2 4.04 0.94 0.058 28. LP ( 1)Cl 1 / 33. LP*( 2)Al 2 6.68 0.95 0.074 28. LP ( 1)Cl 1 / 55. RY*( 2)Al 2 0.76 1.25 0.028 28. LP ( 1)Cl 1 / 56. RY*( 3)Al 2 1.46 1.25 0.038 28. LP ( 1)Cl 1 / 60. RY*( 7)Al 2 0.10 1.46 0.011 28. LP ( 1)Cl 1 / 61. RY*( 8)Al 2 0.20 1.46 0.015 28. LP ( 1)Cl 1 / 62. RY*( 9)Al 2 0.11 1.37 0.011 28. LP ( 1)Cl 1 / 94. BD*( 1)Al 2 -Cl 3 0.30 0.87 0.016 28. LP ( 1)Cl 1 / 95. BD*( 1)Al 2 -Cl 4 0.30 0.87 0.016 29. LP ( 2)Cl 1 / 32. LP*( 1)Al 2 1.15 0.20 0.014 29. LP ( 2)Cl 1 / 33. LP*( 2)Al 2 0.60 0.21 0.010 29. LP ( 2)Cl 1 / 54. RY*( 1)Al 2 0.10 0.51 0.006 29. LP ( 2)Cl 1 / 55. RY*( 2)Al 2 0.15 0.51 0.008 29. LP ( 2)Cl 1 / 56. RY*( 3)Al 2 0.07 0.50 0.005 29. LP ( 2)Cl 1 / 58. RY*( 5)Al 2 0.10 0.71 0.008 29. LP ( 2)Cl 1 / 94. BD*( 1)Al 2 -Cl 3 0.15 0.13 0.004 29. LP ( 2)Cl 1 / 95. BD*( 1)Al 2 -Cl 4 0.58 0.13 0.009 30. LP ( 3)Cl 1 / 32. LP*( 1)Al 2 0.39 0.20 0.008 30. LP ( 3)Cl 1 / 33. LP*( 2)Al 2 0.20 0.21 0.006 30. LP ( 3)Cl 1 / 54. RY*( 1)Al 2 0.29 0.51 0.011 30. LP ( 3)Cl 1 / 59. RY*( 6)Al 2 0.10 0.71 0.008 30. LP ( 3)Cl 1 / 94. BD*( 1)Al 2 -Cl 3 1.21 0.13 0.012 30. LP ( 3)Cl 1 / 95. BD*( 1)Al 2 -Cl 4 0.78 0.13 0.010 31. LP ( 4)Cl 1 / 32. LP*( 1)Al 2 13.55 0.22 0.051 31. LP ( 4)Cl 1 / 33. LP*( 2)Al 2 16.45 0.23 0.059 31. LP ( 4)Cl 1 / 60. RY*( 7)Al 2 0.19 0.74 0.012 31. LP ( 4)Cl 1 / 61. RY*( 8)Al 2 0.37 0.74 0.017 31. LP ( 4)Cl 1 / 94. BD*( 1)Al 2 -Cl 3 7.04 0.16 0.030 31. LP ( 4)Cl 1 / 95. BD*( 1)Al 2 -Cl 4 7.04 0.16 0.030 from unit 1 to unit 3 None above threshold from unit 2 to unit 1 33. LP*( 2)Al 2 / 44. RY*( 1)Cl 1 0.07 0.69 0.021 within unit 2 1. BD ( 1)Al 2 -Cl 3 / 95. BD*( 1)Al 2 -Cl 4 15.38 0.20 0.054 2. BD ( 1)Al 2 -Cl 4 / 94. BD*( 1)Al 2 -Cl 3 15.38 0.20 0.054 14. CR ( 2)Cl 3 / 32. LP*( 1)Al 2 0.74 10.19 0.082 14. CR ( 2)Cl 3 / 54. RY*( 1)Al 2 0.75 10.50 0.080 19. CR ( 2)Cl 4 / 32. LP*( 1)Al 2 0.74 10.19 0.082 19. CR ( 2)Cl 4 / 54. RY*( 1)Al 2 0.75 10.50 0.080 32. LP*( 1)Al 2 / 60. RY*( 7)Al 2 0.91 0.52 0.057 33. LP*( 2)Al 2 / 61. RY*( 8)Al 2 0.69 0.51 0.055 34. LP ( 1)Cl 3 / 32. LP*( 1)Al 2 2.28 0.94 0.044 34. LP ( 1)Cl 3 / 54. RY*( 1)Al 2 2.02 1.25 0.045 34. LP ( 1)Cl 3 / 55. RY*( 2)Al 2 0.82 1.25 0.029 35. LP ( 2)Cl 3 / 32. LP*( 1)Al 2 1.15 0.20 0.014 35. LP ( 2)Cl 3 / 33. LP*( 2)Al 2 0.60 0.21 0.010 35. LP ( 2)Cl 3 / 95. BD*( 1)Al 2 -Cl 4 0.58 0.13 0.009 36. LP ( 3)Cl 3 / 33. LP*( 2)Al 2 1.80 0.21 0.018 37. LP ( 1)Cl 4 / 32. LP*( 1)Al 2 2.28 0.94 0.044 37. LP ( 1)Cl 4 / 54. RY*( 1)Al 2 2.02 1.25 0.045 37. LP ( 1)Cl 4 / 55. RY*( 2)Al 2 0.82 1.25 0.029 38. LP ( 2)Cl 4 / 32. LP*( 1)Al 2 1.15 0.20 0.014 38. LP ( 2)Cl 4 / 33. LP*( 2)Al 2 0.60 0.21 0.010 38. LP ( 2)Cl 4 / 94. BD*( 1)Al 2 -Cl 3 0.58 0.13 0.009 39. LP ( 3)Cl 4 / 33. LP*( 2)Al 2 1.80 0.21 0.018 94. BD*( 1)Al 2 -Cl 3 / 32. LP*( 1)Al 2 12.50 0.07 0.046 94. BD*( 1)Al 2 -Cl 3 / 57. RY*( 4)Al 2 1.19 0.58 0.053 95. BD*( 1)Al 2 -Cl 4 / 32. LP*( 1)Al 2 12.50 0.07 0.046 95. BD*( 1)Al 2 -Cl 4 / 57. RY*( 4)Al 2 1.19 0.58 0.053 from unit 2 to unit 3 33. LP*( 2)Al 2 / 84. RY*( 1)Cl 5 0.07 0.69 0.021 from unit 3 to unit 1 None above threshold from unit 3 to unit 2 23. CR ( 1)Cl 5 / 32. LP*( 1)Al 2 0.16 100.26 0.120 23. CR ( 1)Cl 5 / 33. LP*( 2)Al 2 0.27 100.27 0.154 23. CR ( 1)Cl 5 / 56. RY*( 3)Al 2 0.07 100.57 0.073 24. CR ( 2)Cl 5 / 32. LP*( 1)Al 2 1.28 10.19 0.109 24. CR ( 2)Cl 5 / 33. LP*( 2)Al 2 2.16 10.20 0.139 24. CR ( 2)Cl 5 / 55. RY*( 2)Al 2 0.28 10.50 0.048 24. CR ( 2)Cl 5 / 56. RY*( 3)Al 2 0.53 10.50 0.066 24. CR ( 2)Cl 5 / 94. BD*( 1)Al 2 -Cl 3 0.08 10.12 0.028 24. CR ( 2)Cl 5 / 95. BD*( 1)Al 2 -Cl 4 0.08 10.12 0.028 25. CR ( 3)Cl 5 / 33. LP*( 2)Al 2 0.06 7.11 0.019 40. LP ( 1)Cl 5 / 32. LP*( 1)Al 2 4.04 0.94 0.058 40. LP ( 1)Cl 5 / 33. LP*( 2)Al 2 6.68 0.95 0.074 40. LP ( 1)Cl 5 / 55. RY*( 2)Al 2 0.76 1.25 0.028 40. LP ( 1)Cl 5 / 56. RY*( 3)Al 2 1.46 1.25 0.038 40. LP ( 1)Cl 5 / 60. RY*( 7)Al 2 0.10 1.46 0.011 40. LP ( 1)Cl 5 / 61. RY*( 8)Al 2 0.20 1.46 0.015 40. LP ( 1)Cl 5 / 62. RY*( 9)Al 2 0.11 1.37 0.011 40. LP ( 1)Cl 5 / 94. BD*( 1)Al 2 -Cl 3 0.30 0.87 0.016 40. LP ( 1)Cl 5 / 95. BD*( 1)Al 2 -Cl 4 0.30 0.87 0.016 41. LP ( 2)Cl 5 / 32. LP*( 1)Al 2 1.15 0.20 0.014 41. LP ( 2)Cl 5 / 33. LP*( 2)Al 2 0.60 0.21 0.010 41. LP ( 2)Cl 5 / 54. RY*( 1)Al 2 0.10 0.51 0.006 41. LP ( 2)Cl 5 / 55. RY*( 2)Al 2 0.15 0.51 0.008 41. LP ( 2)Cl 5 / 56. RY*( 3)Al 2 0.07 0.50 0.005 41. LP ( 2)Cl 5 / 58. RY*( 5)Al 2 0.10 0.71 0.008 41. LP ( 2)Cl 5 / 94. BD*( 1)Al 2 -Cl 3 0.58 0.13 0.009 41. LP ( 2)Cl 5 / 95. BD*( 1)Al 2 -Cl 4 0.15 0.13 0.004 42. LP ( 3)Cl 5 / 32. LP*( 1)Al 2 0.39 0.20 0.008 42. LP ( 3)Cl 5 / 33. LP*( 2)Al 2 0.20 0.21 0.006 42. LP ( 3)Cl 5 / 54. RY*( 1)Al 2 0.29 0.51 0.011 42. LP ( 3)Cl 5 / 59. RY*( 6)Al 2 0.10 0.71 0.008 42. LP ( 3)Cl 5 / 94. BD*( 1)Al 2 -Cl 3 0.78 0.13 0.010 42. LP ( 3)Cl 5 / 95. BD*( 1)Al 2 -Cl 4 1.21 0.13 0.012 43. LP ( 4)Cl 5 / 32. LP*( 1)Al 2 13.55 0.22 0.051 43. LP ( 4)Cl 5 / 33. LP*( 2)Al 2 16.45 0.23 0.059 43. LP ( 4)Cl 5 / 60. RY*( 7)Al 2 0.19 0.74 0.012 43. LP ( 4)Cl 5 / 61. RY*( 8)Al 2 0.37 0.74 0.017 43. LP ( 4)Cl 5 / 94. BD*( 1)Al 2 -Cl 3 7.04 0.16 0.030 43. LP ( 4)Cl 5 / 95. BD*( 1)Al 2 -Cl 4 7.04 0.16 0.030 within unit 3 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl) 3. CR ( 1)Cl 1 2.00000 -100.23955 33(r),32(r),56(r) 4. CR ( 2)Cl 1 1.99997 -10.16446 33(r),32(r),56(r),55(r) 94(r),95(r) 5. CR ( 3)Cl 1 1.99999 -7.07118 33(r) 6. CR ( 4)Cl 1 1.99999 -7.07118 7. CR ( 5)Cl 1 1.99999 -7.07118 28. LP ( 1)Cl 1 1.98814 -0.91455 33(r),32(r),56(r),55(r) 94(r),95(r),61(r),62(r) 60(r) 29. LP ( 2)Cl 1 1.98325 -0.17144 32(r),95(r),33(r),94(r) 55(r),58(r),54(r),56(r) 30. LP ( 3)Cl 1 1.98325 -0.17144 94(r),95(r),32(r),54(r) 33(r),59(r) 31. LP ( 4)Cl 1 1.57947 -0.19731 33(r),32(r),94(r),95(r) 61(r),60(r) 44. RY*( 1)Cl 1 0.00029 0.72136 45. RY*( 2)Cl 1 0.00005 0.97060 46. RY*( 3)Cl 1 0.00002 0.62229 47. RY*( 4)Cl 1 0.00002 0.62049 48. RY*( 5)Cl 1 0.00001 0.62058 49. RY*( 6)Cl 1 0.00000 4.35939 50. RY*( 7)Cl 1 0.00000 1.01990 51. RY*( 8)Cl 1 0.00000 1.01826 52. RY*( 9)Cl 1 0.00001 1.01668 53. RY*( 10)Cl 1 0.00001 1.01734 ------------------------------- Total Lewis 17.53404 ( 99.9977%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00040 ( 0.0023%) ------------------------------- Total unit 1 17.53445 (100.0000%) Charge unit 1 -0.53445 Molecular unit 2 (AlCl2) 1. BD ( 1)Al 2 -Cl 3 1.89848 -0.24296 95(g) 2. BD ( 1)Al 2 -Cl 4 1.89848 -0.24296 94(g) 8. CR ( 1)Al 2 2.00000 -51.35380 9. CR ( 2)Al 2 2.00000 -8.92504 10. CR ( 3)Al 2 2.00000 -2.72568 11. CR ( 4)Al 2 2.00000 -2.72568 12. CR ( 5)Al 2 2.00000 -2.72568 13. CR ( 1)Cl 3 2.00000 -100.23955 14. CR ( 2)Cl 3 1.99997 -10.16446 32(v),54(v) 15. CR ( 3)Cl 3 1.99999 -7.07118 16. CR ( 4)Cl 3 1.99999 -7.07118 17. CR ( 5)Cl 3 1.99999 -7.07118 18. CR ( 1)Cl 4 2.00000 -100.23955 19. CR ( 2)Cl 4 1.99997 -10.16446 32(v),54(v) 20. CR ( 3)Cl 4 1.99999 -7.07118 21. CR ( 4)Cl 4 1.99999 -7.07118 22. CR ( 5)Cl 4 1.99999 -7.07118 32. LP*( 1)Al 2 0.22953 0.02443 94(g),95(g),60(g) 33. LP*( 2)Al 2 0.18525 0.03462 61(g),44(r),84(r) 34. LP ( 1)Cl 3 1.98814 -0.91455 32(v),54(v),55(v) 35. LP ( 2)Cl 3 1.98325 -0.17144 32(v),95(v),33(v) 36. LP ( 3)Cl 3 1.98325 -0.17144 33(v) 37. LP ( 1)Cl 4 1.98814 -0.91455 32(v),54(v),55(v) 38. LP ( 2)Cl 4 1.98325 -0.17144 32(v),94(v),33(v) 39. LP ( 3)Cl 4 1.98325 -0.17144 33(v) 54. RY*( 1)Al 2 0.00900 0.33939 55. RY*( 2)Al 2 0.00756 0.33559 56. RY*( 3)Al 2 0.00712 0.33330 57. RY*( 4)Al 2 0.00097 0.53529 58. RY*( 5)Al 2 0.00097 0.53445 59. RY*( 6)Al 2 0.00097 0.53445 60. RY*( 7)Al 2 0.00094 0.54271 61. RY*( 8)Al 2 0.00093 0.54545 62. RY*( 9)Al 2 0.00048 0.45749 63. RY*( 10)Al 2 0.00000 1.88359 64. RY*( 1)Cl 3 0.00030 0.72250 65. RY*( 2)Cl 3 0.00005 0.96675 66. RY*( 3)Cl 3 0.00002 0.62307 67. RY*( 4)Cl 3 0.00002 0.62099 68. RY*( 5)Cl 3 0.00001 0.62203 69. RY*( 6)Cl 3 0.00000 4.35921 70. RY*( 7)Cl 3 0.00000 1.01990 71. RY*( 8)Cl 3 0.00000 1.01831 72. RY*( 9)Cl 3 0.00001 1.01670 73. RY*( 10)Cl 3 0.00001 1.01735 74. RY*( 1)Cl 4 0.00030 0.72250 75. RY*( 2)Cl 4 0.00005 0.96675 76. RY*( 3)Cl 4 0.00002 0.62307 77. RY*( 4)Cl 4 0.00002 0.62099 78. RY*( 5)Cl 4 0.00001 0.62203 79. RY*( 6)Cl 4 0.00000 4.35921 80. RY*( 7)Cl 4 0.00000 1.01990 81. RY*( 8)Cl 4 0.00000 1.01831 82. RY*( 9)Cl 4 0.00001 1.01670 83. RY*( 10)Cl 4 0.00001 1.01735 94. BD*( 1)Al 2 -Cl 3 0.39024 -0.04063 95(g),32(g),57(g) 95. BD*( 1)Al 2 -Cl 4 0.39024 -0.04063 94(g),32(g),57(g) ------------------------------- Total Lewis 45.70609 ( 97.3898%) Valence non-Lewis 1.19525 ( 2.5468%) Rydberg non-Lewis 0.02977 ( 0.0634%) ------------------------------- Total unit 2 46.93111 (100.0000%) Charge unit 2 0.06889 Molecular unit 3 (Cl) 23. CR ( 1)Cl 5 2.00000 -100.23955 33(r),32(r),56(r) 24. CR ( 2)Cl 5 1.99997 -10.16446 33(r),32(r),56(r),55(r) 94(r),95(r) 25. CR ( 3)Cl 5 1.99999 -7.07118 33(r) 26. CR ( 4)Cl 5 1.99999 -7.07118 27. CR ( 5)Cl 5 1.99999 -7.07118 40. LP ( 1)Cl 5 1.98814 -0.91455 33(r),32(r),56(r),55(r) 94(r),95(r),61(r),62(r) 60(r) 41. LP ( 2)Cl 5 1.98325 -0.17144 32(r),94(r),33(r),95(r) 55(r),58(r),54(r),56(r) 42. LP ( 3)Cl 5 1.98325 -0.17144 95(r),94(r),32(r),54(r) 33(r),59(r) 43. LP ( 4)Cl 5 1.57947 -0.19731 33(r),32(r),94(r),95(r) 61(r),60(r) 84. RY*( 1)Cl 5 0.00029 0.72136 85. RY*( 2)Cl 5 0.00005 0.97060 86. RY*( 3)Cl 5 0.00002 0.62229 87. RY*( 4)Cl 5 0.00002 0.62049 88. RY*( 5)Cl 5 0.00001 0.62058 89. RY*( 6)Cl 5 0.00000 4.35939 90. RY*( 7)Cl 5 0.00000 1.01990 91. RY*( 8)Cl 5 0.00000 1.01826 92. RY*( 9)Cl 5 0.00001 1.01668 93. RY*( 10)Cl 5 0.00001 1.01734 ------------------------------- Total Lewis 17.53404 ( 99.9977%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00040 ( 0.0023%) ------------------------------- Total unit 3 17.53445 (100.0000%) Charge unit 3 -0.53445 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 17 0.000000000 0.000000000 -0.041800116 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.039409527 0.013933372 4 17 0.034129652 -0.019704764 0.013933372 5 17 -0.034129652 -0.019704764 0.013933372 ------------------------------------------------------------------- Cartesian Forces: Max 0.041800116 RMS 0.021585487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041800116 RMS 0.025206418 Search for a local minimum. Step number 1 out of a maximum of 21 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 0.03713 R2 0.00000 0.03713 R3 0.00000 0.00000 0.03713 R4 0.00000 0.00000 0.00000 0.03713 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 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 D1 D1 0.00230 ITU= 0 Eigenvalues --- 0.03713 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda=-6.70720941D-02 EMin= 3.71291804D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.09045340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.64D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.66918 -0.04180 0.00000 -0.15000 -0.15000 5.51918 R2 5.66918 -0.04180 0.00000 -0.15000 -0.15000 5.51918 R3 5.66918 -0.04180 0.00000 -0.15000 -0.15000 5.51918 R4 5.66918 -0.04180 0.00000 -0.15000 -0.15000 5.51918 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 Item Value Threshold Converged? Maximum Force 0.041800 0.000450 NO RMS Force 0.025206 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.090453 0.001200 NO Predicted change in Energy=-2.340926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.920623 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.753590 -0.973541 4 17 0 -2.384679 1.376795 -0.973541 5 17 0 2.384679 1.376795 -0.973541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.920623 0.000000 3 Cl 4.769358 2.920623 0.000000 4 Cl 4.769358 2.920623 4.769358 0.000000 5 Cl 4.769358 2.920623 4.769358 4.769358 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 17 0 1.686223 1.686223 1.686223 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.686223 -1.686223 1.686223 4 17 0 -1.686223 1.686223 -1.686223 5 17 0 1.686223 -1.686223 -1.686223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6353544 0.6353544 0.6353544 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 352.5622543008 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= 9.85D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) 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) = -2083.39269542 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 -0.044667366 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.042112796 0.014889122 4 17 0.036470752 -0.021056398 0.014889122 5 17 -0.036470752 -0.021056398 0.014889122 ------------------------------------------------------------------- Cartesian Forces: Max 0.044667366 RMS 0.023066129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044667366 RMS 0.026935435 Search for a local minimum. Step number 2 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.60D-02 DEPred=-2.34D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02307 R2 -0.01406 0.02307 R3 -0.01406 -0.01406 0.02307 R4 -0.01406 -0.01406 -0.01406 0.02307 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 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 D1 D1 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01912 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda=-9.94020342D-02 EMin=-1.91150009D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.12060454 RMS(Int)= 0.03151935 Iteration 2 RMS(Cart)= 0.03151935 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.98D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.51918 -0.04467 0.00000 -0.25227 -0.25227 5.26691 R2 5.51918 -0.04467 0.00000 -0.25227 -0.25227 5.26691 R3 5.51918 -0.04467 0.00000 -0.25227 -0.25227 5.26691 R4 5.51918 -0.04467 0.00000 -0.25227 -0.25227 5.26691 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 Item Value Threshold Converged? Maximum Force 0.044667 0.000450 NO RMS Force 0.026935 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.152124 0.001200 NO Predicted change in Energy=-4.750570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.787128 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.627730 -0.929043 4 17 0 -2.275681 1.313865 -0.929043 5 17 0 2.275681 1.313865 -0.929043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.787128 0.000000 3 Cl 4.551361 2.787128 0.000000 4 Cl 4.551361 2.787128 4.551361 0.000000 5 Cl 4.551361 2.787128 4.551361 4.551361 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 17 0 1.609149 1.609149 1.609149 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.609149 -1.609149 1.609149 4 17 0 -1.609149 1.609149 -1.609149 5 17 0 1.609149 -1.609149 -1.609149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6976750 0.6976750 0.6976750 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 369.4489142178 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= 9.84D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (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) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) 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) = -2083.43978228 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 -0.048356538 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.045590981 0.016118846 4 17 0.039482948 -0.022795491 0.016118846 5 17 -0.039482948 -0.022795491 0.016118846 ------------------------------------------------------------------- Cartesian Forces: Max 0.048356538 RMS 0.024971209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048356538 RMS 0.029160090 Search for a local minimum. Step number 3 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.71D-02 DEPred=-4.75D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.91D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02419 R2 -0.01294 0.02419 R3 -0.01294 -0.01294 0.02419 R4 -0.01294 -0.01294 -0.01294 0.02419 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 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 D1 D1 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01462 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda=-1.04301073D-01 EMin=-1.46239653D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.12060454 RMS(Int)= 0.13523632 Iteration 2 RMS(Cart)= 0.12060454 RMS(Int)= 0.01463178 Iteration 3 RMS(Cart)= 0.01463178 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.26691 -0.04836 0.00000 -0.42426 -0.42426 4.84264 R2 5.26691 -0.04836 0.00000 -0.42426 -0.42426 4.84264 R3 5.26691 -0.04836 0.00000 -0.42426 -0.42426 4.84264 R4 5.26691 -0.04836 0.00000 -0.42426 -0.42426 4.84264 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 Item Value Threshold Converged? Maximum Force 0.048357 0.000450 NO RMS Force 0.029160 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.255841 0.001200 NO Predicted change in Energy=-8.732839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.562617 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.416059 -0.854206 4 17 0 -2.092368 1.208029 -0.854206 5 17 0 2.092368 1.208029 -0.854206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.562617 0.000000 3 Cl 4.184737 2.562617 0.000000 4 Cl 4.184737 2.562617 4.184737 0.000000 5 Cl 4.184737 2.562617 4.184737 4.184737 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 17 0 1.479528 1.479528 1.479528 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.479528 -1.479528 1.479528 4 17 0 -1.479528 1.479528 -1.479528 5 17 0 1.479528 -1.479528 -1.479528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8252767 0.8252767 0.8252767 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 401.8163296359 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= 9.84D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (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) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T1) 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) = -2083.52328832 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 -0.048294463 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.045532456 0.016098154 4 17 0.039432264 -0.022766228 0.016098154 5 17 -0.039432264 -0.022766228 0.016098154 ------------------------------------------------------------------- Cartesian Forces: Max 0.048294463 RMS 0.024939153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048294463 RMS 0.029122657 Search for a local minimum. Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.35D-02 DEPred=-8.73D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 9.56D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.02788 R2 -0.00925 0.02788 R3 -0.00925 -0.00925 0.02788 R4 -0.00925 -0.00925 -0.00925 0.02788 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 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 D1 D1 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00015 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.01456133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.84264 -0.04829 0.00000 -0.02415 -0.02415 4.81850 R2 4.84264 -0.04829 0.00000 -0.02415 -0.02415 4.81850 R3 4.84264 -0.04829 0.00000 -0.02415 -0.02415 4.81850 R4 4.84264 -0.04829 0.00000 -0.02415 -0.02415 4.81850 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 Item Value Threshold Converged? Maximum Force 0.048294 0.000450 NO RMS Force 0.029123 0.000300 NO Maximum Displacement 0.024147 0.001800 NO RMS Displacement 0.014561 0.001200 NO Predicted change in Energy=-4.664540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.549839 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.404011 -0.849946 4 17 0 -2.081935 1.202006 -0.849946 5 17 0 2.081935 1.202006 -0.849946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.549839 0.000000 3 Cl 4.163870 2.549839 0.000000 4 Cl 4.163870 2.549839 4.163870 0.000000 5 Cl 4.163870 2.549839 4.163870 4.163870 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 17 0 1.472150 1.472150 1.472150 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.472150 -1.472150 1.472150 4 17 0 -1.472150 1.472150 -1.472150 5 17 0 1.472150 -1.472150 -1.472150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8335689 0.8335689 0.8335689 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 403.8299763149 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= 9.84D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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 (T2) (T2) (T2) (A1) (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) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) 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) = -2083.52793537 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 -0.047920077 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.045179482 0.015973359 4 17 0.039126579 -0.022589741 0.015973359 5 17 -0.039126579 -0.022589741 0.015973359 ------------------------------------------------------------------- Cartesian Forces: Max 0.047920077 RMS 0.024745821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047920077 RMS 0.028896894 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.65D-03 DEPred=-4.66D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 2.4000D+00 1.4488D-01 Trust test= 9.96D-01 RLast= 4.83D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03172 R2 -0.00541 0.03172 R3 -0.00541 -0.00541 0.03172 R4 -0.00541 -0.00541 -0.00541 0.03172 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 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 D1 D1 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01550 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.55042760D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02912266 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81850 -0.04792 -0.04829 0.00000 -0.04829 4.77020 R2 4.81850 -0.04792 -0.04829 0.00000 -0.04829 4.77020 R3 4.81850 -0.04792 -0.04829 0.00000 -0.04829 4.77020 R4 4.81850 -0.04792 -0.04829 0.00000 -0.04829 4.77020 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 Item Value Threshold Converged? Maximum Force 0.047920 0.000450 NO RMS Force 0.028897 0.000300 NO Maximum Displacement 0.048294 0.001800 NO RMS Displacement 0.029123 0.001200 NO Predicted change in Energy=-9.184775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.524283 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.379917 -0.841428 4 17 0 -2.061068 1.189958 -0.841428 5 17 0 2.061068 1.189958 -0.841428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.524283 0.000000 3 Cl 4.122137 2.524283 0.000000 4 Cl 4.122137 2.524283 4.122137 0.000000 5 Cl 4.122137 2.524283 4.122137 4.122137 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 17 0 1.457395 1.457395 1.457395 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.457395 -1.457395 1.457395 4 17 0 -1.457395 1.457395 -1.457395 5 17 0 1.457395 -1.457395 -1.457395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8505328 0.8505328 0.8505328 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 407.9184293214 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= 9.84D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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 (T2) (T2) (T2) (A1) (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) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) 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) = -2083.53710822 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0037 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 17 0.000000000 0.000000000 -0.047011272 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.044322653 0.015670424 4 17 0.038384543 -0.022161326 0.015670424 5 17 -0.038384543 -0.022161326 0.015670424 ------------------------------------------------------------------- Cartesian Forces: Max 0.047011272 RMS 0.024276517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047011272 RMS 0.028348864 Search for a local minimum. Step number 6 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -9.17D-03 DEPred=-9.18D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 2.4000D+00 2.8977D-01 Trust test= 9.99D-01 RLast= 9.66D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03255 R2 -0.00458 0.03255 R3 -0.00458 -0.00458 0.03255 R4 -0.00458 -0.00458 -0.00458 0.03255 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 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 D1 D1 0.00230 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01882 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 1.88179948D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05824531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.77020 -0.04701 -0.09659 0.00000 -0.09659 4.67361 R2 4.77020 -0.04701 -0.09659 0.00000 -0.09659 4.67361 R3 4.77020 -0.04701 -0.09659 0.00000 -0.09659 4.67361 R4 4.77020 -0.04701 -0.09659 0.00000 -0.09659 4.67361 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 Item Value Threshold Converged? Maximum Force 0.047011 0.000450 NO RMS Force 0.028349 0.000300 NO Maximum Displacement 0.096589 0.001800 NO RMS Displacement 0.058245 0.001200 NO Predicted change in Energy=-1.781195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.473170 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.331727 -0.824390 4 17 0 -2.019335 1.165864 -0.824390 5 17 0 2.019335 1.165864 -0.824390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.473170 0.000000 3 Cl 4.038670 2.473170 0.000000 4 Cl 4.038670 2.473170 4.038670 0.000000 5 Cl 4.038670 2.473170 4.038670 4.038670 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 17 0 1.427885 1.427885 1.427885 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.427885 -1.427885 1.427885 4 17 0 -1.427885 1.427885 -1.427885 5 17 0 1.427885 -1.427885 -1.427885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8860517 0.8860517 0.8860517 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 416.3488217732 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= 9.84D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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 (T2) (T2) (T2) (A1) (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) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T1) 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) = -2083.55481492 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0036 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 17 0.000000000 0.000000000 -0.044480407 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.041936530 0.014826802 4 17 0.036318100 -0.020968265 0.014826802 5 17 -0.036318100 -0.020968265 0.014826802 ------------------------------------------------------------------- Cartesian Forces: Max 0.044480407 RMS 0.022969583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044480407 RMS 0.026822695 Search for a local minimum. Step number 7 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.77D-02 DEPred=-1.78D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.7953D-01 Trust test= 9.94D-01 RLast= 1.93D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03440 R2 -0.00273 0.03440 R3 -0.00273 -0.00273 0.03440 R4 -0.00273 -0.00273 -0.00273 0.03440 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 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 D1 D1 0.00230 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02620 0.03713 0.03713 0.03713 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.62024394D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11649063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67361 -0.04448 -0.19318 0.00000 -0.19318 4.48044 R2 4.67361 -0.04448 -0.19318 0.00000 -0.19318 4.48044 R3 4.67361 -0.04448 -0.19318 0.00000 -0.19318 4.48044 R4 4.67361 -0.04448 -0.19318 0.00000 -0.19318 4.48044 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 Item Value Threshold Converged? Maximum Force 0.044480 0.000450 NO RMS Force 0.026823 0.000300 NO Maximum Displacement 0.193178 0.001800 NO RMS Displacement 0.116491 0.001200 NO Predicted change in Energy=-3.241489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.370945 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.235348 -0.790315 4 17 0 -1.935868 1.117674 -0.790315 5 17 0 1.935868 1.117674 -0.790315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.370945 0.000000 3 Cl 3.871737 2.370945 0.000000 4 Cl 3.871737 2.370945 3.871737 0.000000 5 Cl 3.871737 2.370945 3.871737 3.871737 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 17 0 1.368866 1.368866 1.368866 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.368866 -1.368866 1.368866 4 17 0 -1.368866 1.368866 -1.368866 5 17 0 1.368866 -1.368866 -1.368866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9641046 0.9641046 0.9641046 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 434.3000574277 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= 9.84D-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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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 (T2) (T2) (T2) (A1) (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) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (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) = -2083.58620434 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0035 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 17 0.000000000 0.000000000 -0.035886012 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.033833657 0.011962004 4 17 0.029300806 -0.016916828 0.011962004 5 17 -0.029300806 -0.016916828 0.011962004 ------------------------------------------------------------------- Cartesian Forces: Max 0.035886012 RMS 0.018531457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035886012 RMS 0.021640080 Search for a local minimum. Step number 8 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.14D-02 DEPred=-3.24D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 2.4000D+00 1.1591D+00 Trust test= 9.68D-01 RLast= 3.86D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.03897 R2 0.00184 0.03897 R3 0.00184 0.00184 0.03897 R4 0.00184 0.00184 0.00184 0.03897 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 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 D1 D1 0.00230 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03713 0.03713 0.03713 0.04449 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 3.71291804D-02 Quartic linear search produced a step of 1.95532. Iteration 1 RMS(Cart)= 0.12060454 RMS(Int)= 0.10717161 Iteration 2 RMS(Cart)= 0.10717161 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48044 -0.03589 -0.37772 0.00000 -0.37772 4.10271 R2 4.48044 -0.03589 -0.37772 0.00000 -0.37772 4.10271 R3 4.48044 -0.03589 -0.37772 0.00000 -0.37772 4.10271 R4 4.48044 -0.03589 -0.37772 0.00000 -0.37772 4.10271 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 Item Value Threshold Converged? Maximum Force 0.035886 0.000450 NO RMS Force 0.021640 0.000300 NO Maximum Displacement 0.377724 0.001800 NO RMS Displacement 0.227776 0.001200 NO Predicted change in Energy=-4.152490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.171062 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.046897 -0.723687 4 17 0 -1.772665 1.023448 -0.723687 5 17 0 1.772665 1.023448 -0.723687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.171062 0.000000 3 Cl 3.545329 2.171062 0.000000 4 Cl 3.545329 2.171062 3.545329 0.000000 5 Cl 3.545329 2.171062 3.545329 3.545329 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 17 0 1.253463 1.253463 1.253463 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.253463 -1.253463 1.253463 4 17 0 -1.253463 1.253463 -1.253463 5 17 0 1.253463 -1.253463 -1.253463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1498009 1.1498009 1.1498009 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 474.2847162579 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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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 (T2) (T2) (T2) (A1) (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) = -2083.61637719 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 17 0.000000000 0.000000000 0.001651444 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 -0.001556996 -0.000550481 4 17 -0.001348398 0.000778498 -0.000550481 5 17 0.001348398 0.000778498 -0.000550481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651444 RMS 0.000852802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001651444 RMS 0.000995858 Search for a local minimum. Step number 9 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -3.02D-02 DEPred=-4.15D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 2.4000D+00 2.2663D+00 Trust test= 7.27D-01 RLast= 7.55D-01 DXMaxT set to 2.27D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05269 R2 0.01556 0.05269 R3 0.01556 0.01556 0.05269 R4 0.01556 0.01556 0.01556 0.05269 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 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 D1 D1 0.00230 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03713 0.03713 0.03713 0.09938 0.11239 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 3.71291804D-02 Quartic linear search produced a step of -0.02984. Iteration 1 RMS(Cart)= 0.00679575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.40D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10271 0.00165 0.01127 0.00000 0.01127 4.11398 R2 4.10271 0.00165 0.01127 0.00000 0.01127 4.11398 R3 4.10271 0.00165 0.01127 0.00000 0.01127 4.11398 R4 4.10271 0.00165 0.01127 0.00000 0.01127 4.11398 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 Item Value Threshold Converged? Maximum Force 0.001651 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.011269 0.001800 NO RMS Displacement 0.006796 0.001200 NO Predicted change in Energy=-4.920140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.177025 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.052519 -0.725675 4 17 0 -1.777534 1.026260 -0.725675 5 17 0 1.777534 1.026260 -0.725675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.177025 0.000000 3 Cl 3.555068 2.177025 0.000000 4 Cl 3.555068 2.177025 3.555068 0.000000 5 Cl 3.555068 2.177025 3.555068 3.555068 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 17 0 1.256906 1.256906 1.256906 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.256906 -1.256906 1.256906 4 17 0 -1.256906 1.256906 -1.256906 5 17 0 1.256906 -1.256906 -1.256906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1435102 1.1435102 1.1435102 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 472.9855027658 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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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) 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 7 cycles NFock= 7 Conv=0.10D-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 17 0.000000000 0.000000000 -0.000022740 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.000021440 0.000007580 4 17 0.000018567 -0.000010720 0.000007580 5 17 -0.000018567 -0.000010720 0.000007580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022740 RMS 0.000011743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022740 RMS 0.000013713 Search for a local minimum. Step number 10 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.65D-05 DEPred=-4.92D-05 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 3.8115D+00 6.7617D-02 Trust test= 7.43D-01 RLast= 2.25D-02 DXMaxT set to 2.27D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.06499 R2 0.02786 0.06499 R3 0.02786 0.02786 0.06499 R4 0.02786 0.02786 0.02786 0.06499 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 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 D1 D1 0.00230 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.03713 0.03713 0.03713 0.11239 0.14856 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98642 0.01358 Iteration 1 RMS(Cart)= 0.00009231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.38D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11398 -0.00002 -0.00015 0.00000 -0.00015 4.11383 R2 4.11398 -0.00002 -0.00015 0.00000 -0.00015 4.11383 R3 4.11398 -0.00002 -0.00015 0.00000 -0.00015 4.11383 R4 4.11398 -0.00002 -0.00015 0.00000 -0.00015 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 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-6.961850D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.177 -DE/DX = 0.0 ! ! R2 R(2,3) 2.177 -DE/DX = 0.0 ! ! R3 R(2,4) 2.177 -DE/DX = 0.0 ! ! R4 R(2,5) 2.177 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(3,2,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 2.177025 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.052519 -0.725675 4 17 0 -1.777534 1.026260 -0.725675 5 17 0 1.777534 1.026260 -0.725675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.177025 0.000000 3 Cl 3.555068 2.177025 0.000000 4 Cl 3.555068 2.177025 3.555068 0.000000 5 Cl 3.555068 2.177025 3.555068 3.555068 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 17 0 1.256906 1.256906 1.256906 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.256906 -1.256906 1.256906 4 17 0 -1.256906 1.256906 -1.256906 5 17 0 1.256906 -1.256906 -1.256906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1435102 1.1435102 1.1435102 ********************************************************************** 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 -- -101.36439-101.36439-101.36439-101.36439 -55.96231 Alpha occ. eigenvalues -- -9.28252 -9.28250 -9.28250 -9.28250 -7.04252 Alpha occ. eigenvalues -- -7.04252 -7.04252 -7.04249 -7.03851 -7.03851 Alpha occ. eigenvalues -- -7.03851 -7.03850 -7.03850 -7.03850 -7.03847 Alpha occ. eigenvalues -- -7.03847 -4.03854 -2.59207 -2.59207 -2.59207 Alpha occ. eigenvalues -- -0.65622 -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 -- 0.16529 0.21646 0.21646 0.21646 0.25871 Alpha virt. eigenvalues -- 0.33758 0.33758 0.33758 0.50823 0.50823 Alpha virt. eigenvalues -- 0.50823 0.53471 0.53471 0.56126 0.61309 Alpha virt. eigenvalues -- 0.61309 0.65074 0.65074 0.65074 0.68403 Alpha virt. eigenvalues -- 0.68403 0.68403 0.77640 0.77640 0.77640 Alpha virt. eigenvalues -- 0.81666 0.81666 0.81666 0.86132 1.02688 Alpha virt. eigenvalues -- 1.02688 1.02688 1.04070 1.04070 1.04104 Alpha virt. eigenvalues -- 1.04104 1.04104 1.04476 1.04476 1.04476 Alpha virt. eigenvalues -- 1.14640 1.14640 1.14640 1.18327 1.18327 Alpha virt. eigenvalues -- 1.24436 1.42626 1.42626 1.42626 2.26848 Alpha virt. eigenvalues -- 4.42698 4.42698 4.42698 4.47597 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -101.36439-101.36439-101.36439-101.36439 -55.96231 1 1 Cl 1S 0.49800 0.49800 0.49800 0.49800 0.00000 2 2S 0.00758 0.00758 0.00758 0.00758 -0.00003 3 2PX -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 4 2PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 5 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 6 3S -0.01054 -0.01052 -0.01052 -0.01052 0.00017 7 3PX 0.00001 0.00002 0.00002 0.00001 0.00008 8 3PY 0.00001 0.00001 0.00002 0.00002 0.00008 9 3PZ 0.00001 0.00002 0.00001 0.00002 0.00008 10 4S 0.00095 0.00088 0.00088 0.00088 0.00099 11 4PX -0.00003 -0.00002 -0.00002 0.00000 -0.00048 12 4PY -0.00003 0.00000 -0.00002 -0.00002 -0.00048 13 4PZ -0.00003 -0.00002 0.00000 -0.00002 -0.00048 14 5XX 0.00377 0.00376 0.00376 0.00376 -0.00016 15 5YY 0.00377 0.00376 0.00376 0.00376 -0.00016 16 5ZZ 0.00377 0.00376 0.00376 0.00376 -0.00016 17 5XY 0.00000 0.00000 -0.00001 0.00000 -0.00007 18 5XZ 0.00000 -0.00001 0.00000 0.00000 -0.00007 19 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99681 21 2S -0.00003 0.00000 0.00000 0.00000 0.01265 22 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 23 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 3S 0.00019 0.00000 0.00000 0.00000 -0.02703 26 3PX 0.00000 0.00000 0.00000 0.00009 0.00000 27 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00009 0.00000 0.00000 29 4S -0.00052 0.00000 0.00000 0.00000 0.00210 30 4PX 0.00000 0.00000 0.00000 -0.00019 0.00000 31 4PY 0.00000 -0.00019 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 33 5XX -0.00003 0.00000 0.00000 0.00000 0.00928 34 5YY -0.00003 0.00000 0.00000 0.00000 0.00928 35 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00928 36 5XY 0.00000 0.00000 0.00007 0.00000 0.00000 37 5XZ 0.00000 0.00007 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 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 0.00002 -0.00002 0.00001 -0.00008 46 3PY -0.00001 0.00001 -0.00002 0.00002 -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 -0.00002 0.00002 0.00000 0.00048 50 4PY 0.00003 0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00007 57 5YZ 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00002 0.00001 -0.00008 65 3PY 0.00001 0.00001 -0.00002 -0.00002 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 0.00002 -0.00002 0.00000 0.00048 69 4PY -0.00003 0.00000 0.00002 0.00002 -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 -0.00001 0.00000 0.00000 -0.00007 76 5YZ 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 -0.00002 0.00001 0.00008 84 3PY -0.00001 0.00001 0.00002 -0.00002 -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 0.00002 0.00002 0.00000 -0.00048 88 4PY 0.00003 0.00000 -0.00002 0.00002 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 0.00000 0.00000 -0.00001 0.00000 0.00007 94 5XZ 0.00000 -0.00001 0.00000 0.00000 0.00007 95 5YZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -9.28252 -9.28250 -9.28250 -9.28250 -7.04252 1 1 Cl 1S -0.14230 -0.14232 -0.14232 -0.14232 -0.00044 2 2S 0.51134 0.51120 0.51120 0.51120 0.00157 3 2PX -0.00081 -0.00079 -0.00079 -0.00083 0.28726 4 2PY -0.00081 -0.00079 -0.00083 -0.00079 0.28533 5 2PZ -0.00081 -0.00083 -0.00079 -0.00079 0.28533 6 3S 0.03805 0.03758 0.03758 0.03758 -0.00009 7 3PX -0.00029 -0.00040 -0.00040 -0.00017 0.00885 8 3PY -0.00029 -0.00040 -0.00017 -0.00040 0.00856 9 3PZ -0.00029 -0.00017 -0.00040 -0.00040 0.00856 10 4S -0.01195 -0.00886 -0.00886 -0.00886 0.00027 11 4PX 0.00137 0.00107 0.00107 0.00005 -0.00287 12 4PY 0.00137 0.00107 0.00005 0.00107 -0.00232 13 4PZ 0.00137 0.00005 0.00107 0.00107 -0.00232 14 5XX -0.00784 -0.00807 -0.00807 -0.00797 -0.00021 15 5YY -0.00784 -0.00807 -0.00797 -0.00807 -0.00020 16 5ZZ -0.00784 -0.00797 -0.00807 -0.00807 -0.00020 17 5XY 0.00000 0.00003 0.00004 0.00004 -0.00017 18 5XZ 0.00000 0.00004 0.00003 0.00004 -0.00017 19 5YZ 0.00000 0.00004 0.00004 0.00003 -0.00023 20 2 Al 1S 0.00002 0.00000 0.00000 0.00000 0.00000 21 2S -0.00011 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00009 -0.00036 23 2PY 0.00000 0.00000 0.00009 0.00000 0.00000 24 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 25 3S 0.00119 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00063 0.00053 27 3PY 0.00000 0.00000 0.00063 0.00000 0.00000 28 3PZ 0.00000 0.00063 0.00000 0.00000 0.00000 29 4S 0.01356 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00459 0.00021 31 4PY 0.00000 0.00000 0.00459 0.00000 0.00000 32 4PZ 0.00000 0.00459 0.00000 0.00000 0.00000 33 5XX -0.00044 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00044 0.00000 0.00000 0.00000 0.00000 35 5ZZ -0.00044 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 -0.00020 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00020 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00020 0.00209 39 3 Cl 1S -0.14230 -0.14232 0.14232 0.14232 0.00044 40 2S 0.51134 0.51120 -0.51120 -0.51120 -0.00157 41 2PX 0.00081 0.00079 -0.00079 -0.00083 0.28726 42 2PY 0.00081 0.00079 -0.00083 -0.00079 0.28533 43 2PZ -0.00081 -0.00083 0.00079 0.00079 -0.28533 44 3S 0.03805 0.03758 -0.03758 -0.03758 0.00009 45 3PX 0.00029 0.00040 -0.00040 -0.00017 0.00885 46 3PY 0.00029 0.00040 -0.00017 -0.00040 0.00856 47 3PZ -0.00029 -0.00017 0.00040 0.00040 -0.00856 48 4S -0.01195 -0.00886 0.00886 0.00886 -0.00027 49 4PX -0.00137 -0.00107 0.00107 0.00005 -0.00287 50 4PY -0.00137 -0.00107 0.00005 0.00107 -0.00232 51 4PZ 0.00137 0.00005 -0.00107 -0.00107 0.00232 52 5XX -0.00784 -0.00807 0.00807 0.00797 0.00021 53 5YY -0.00784 -0.00807 0.00797 0.00807 0.00020 54 5ZZ -0.00784 -0.00797 0.00807 0.00807 0.00020 55 5XY 0.00000 0.00003 -0.00004 -0.00004 0.00017 56 5XZ 0.00000 -0.00004 0.00003 0.00004 -0.00017 57 5YZ 0.00000 -0.00004 0.00004 0.00003 -0.00023 58 4 Cl 1S -0.14230 0.14232 -0.14232 0.14232 0.00044 59 2S 0.51134 -0.51120 0.51120 -0.51120 -0.00157 60 2PX 0.00081 -0.00079 0.00079 -0.00083 0.28726 61 2PY -0.00081 0.00079 -0.00083 0.00079 -0.28533 62 2PZ 0.00081 -0.00083 0.00079 -0.00079 0.28533 63 3S 0.03805 -0.03758 0.03758 -0.03758 0.00009 64 3PX 0.00029 -0.00040 0.00040 -0.00017 0.00885 65 3PY -0.00029 0.00040 -0.00017 0.00040 -0.00856 66 3PZ 0.00029 -0.00017 0.00040 -0.00040 0.00856 67 4S -0.01195 0.00886 -0.00886 0.00886 -0.00027 68 4PX -0.00137 0.00107 -0.00107 0.00005 -0.00287 69 4PY 0.00137 -0.00107 0.00005 -0.00107 0.00232 70 4PZ -0.00137 0.00005 -0.00107 0.00107 -0.00232 71 5XX -0.00784 0.00807 -0.00807 0.00797 0.00021 72 5YY -0.00784 0.00807 -0.00797 0.00807 0.00020 73 5ZZ -0.00784 0.00797 -0.00807 0.00807 0.00020 74 5XY 0.00000 0.00003 -0.00004 0.00004 -0.00017 75 5XZ 0.00000 -0.00004 0.00003 -0.00004 0.00017 76 5YZ 0.00000 0.00004 -0.00004 0.00003 -0.00023 77 5 Cl 1S -0.14230 0.14232 0.14232 -0.14232 -0.00044 78 2S 0.51134 -0.51120 -0.51120 0.51120 0.00157 79 2PX -0.00081 0.00079 0.00079 -0.00083 0.28726 80 2PY 0.00081 -0.00079 -0.00083 0.00079 -0.28533 81 2PZ 0.00081 -0.00083 -0.00079 0.00079 -0.28533 82 3S 0.03805 -0.03758 -0.03758 0.03758 -0.00009 83 3PX -0.00029 0.00040 0.00040 -0.00017 0.00885 84 3PY 0.00029 -0.00040 -0.00017 0.00040 -0.00856 85 3PZ 0.00029 -0.00017 -0.00040 0.00040 -0.00856 86 4S -0.01195 0.00886 0.00886 -0.00886 0.00027 87 4PX 0.00137 -0.00107 -0.00107 0.00005 -0.00287 88 4PY -0.00137 0.00107 0.00005 -0.00107 0.00232 89 4PZ -0.00137 0.00005 0.00107 -0.00107 0.00232 90 5XX -0.00784 0.00807 0.00807 -0.00797 -0.00021 91 5YY -0.00784 0.00807 0.00797 -0.00807 -0.00020 92 5ZZ -0.00784 0.00797 0.00807 -0.00807 -0.00020 93 5XY 0.00000 0.00003 0.00004 -0.00004 0.00017 94 5XZ 0.00000 0.00004 0.00003 -0.00004 0.00017 95 5YZ 0.00000 -0.00004 -0.00004 0.00003 -0.00023 11 12 13 14 15 (T2)--O (T2)--O (A1)--O (T2)--O (T2)--O Eigenvalues -- -7.04252 -7.04252 -7.04249 -7.03851 -7.03851 1 1 Cl 1S -0.00044 -0.00044 -0.00044 0.00001 0.00001 2 2S 0.00157 0.00157 0.00155 0.00008 0.00008 3 2PX 0.28533 0.28533 0.28602 0.40357 -0.20321 4 2PY 0.28726 0.28533 0.28602 -0.20321 0.40357 5 2PZ 0.28533 0.28726 0.28602 -0.20321 -0.20321 6 3S -0.00009 -0.00009 -0.00024 0.00036 0.00036 7 3PX 0.00856 0.00856 0.00842 0.01203 -0.00592 8 3PY 0.00885 0.00856 0.00842 -0.00592 0.01203 9 3PZ 0.00856 0.00885 0.00842 -0.00592 -0.00592 10 4S 0.00027 0.00027 0.00165 -0.00252 -0.00252 11 4PX -0.00232 -0.00232 -0.00262 -0.00435 0.00228 12 4PY -0.00287 -0.00232 -0.00262 0.00228 -0.00435 13 4PZ -0.00232 -0.00287 -0.00262 0.00228 0.00228 14 5XX -0.00020 -0.00020 -0.00013 0.00012 0.00013 15 5YY -0.00021 -0.00020 -0.00013 0.00013 0.00012 16 5ZZ -0.00020 -0.00021 -0.00013 0.00013 0.00013 17 5XY -0.00017 -0.00023 -0.00013 0.00000 0.00000 18 5XZ -0.00023 -0.00017 -0.00013 0.00000 0.00001 19 5YZ -0.00017 -0.00017 -0.00013 0.00001 0.00000 20 2 Al 1S 0.00000 0.00000 -0.00008 0.00000 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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 2.11124 82 3S 0.00000 1.18105 83 3PX 0.00000 0.00000 0.94685 84 3PY 0.00000 0.00000 0.00000 0.94685 85 3PZ -0.10273 0.00000 0.00000 0.00000 0.94685 86 4S 0.00000 0.42646 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.31308 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.31308 0.00000 89 4PZ -0.01543 0.00000 0.00000 0.00000 0.31308 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 0.27162 88 4PY 0.00000 0.00000 0.27162 89 4PZ 0.00000 0.00000 0.00000 0.27162 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 Cl 1S 1.99864 2 2S 1.98825 3 2PX 1.99124 4 2PY 1.99124 5 2PZ 1.99124 6 3S 1.44297 7 3PX 1.21387 8 3PY 1.21387 9 3PZ 1.21387 10 4S 0.55741 11 4PX 0.60739 12 4PY 0.60739 13 4PZ 0.60739 14 5XX -0.01496 15 5YY -0.01496 16 5ZZ -0.01496 17 5XY 0.00203 18 5XZ 0.00203 19 5YZ 0.00203 20 2 Al 1S 1.99883 21 2S 1.99005 22 2PX 1.98803 23 2PY 1.98803 24 2PZ 1.98803 25 3S 0.83003 26 3PX 0.40401 27 3PY 0.40401 28 3PZ 0.40401 29 4S -0.04712 30 4PX 0.07564 31 4PY 0.07564 32 4PZ 0.07564 33 5XX 0.01046 34 5YY 0.01046 35 5ZZ 0.01046 36 5XY 0.08334 37 5XZ 0.08334 38 5YZ 0.08334 39 3 Cl 1S 1.99864 40 2S 1.98825 41 2PX 1.99124 42 2PY 1.99124 43 2PZ 1.99124 44 3S 1.44297 45 3PX 1.21387 46 3PY 1.21387 47 3PZ 1.21387 48 4S 0.55741 49 4PX 0.60739 50 4PY 0.60739 51 4PZ 0.60739 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 1.44297 64 3PX 1.21387 65 3PY 1.21387 66 3PZ 1.21387 67 4S 0.55741 68 4PX 0.60739 69 4PY 0.60739 70 4PZ 0.60739 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 1.44297 83 3PX 1.21387 84 3PY 1.21387 85 3PZ 1.21387 86 4S 0.55741 87 4PX 0.60739 88 4PY 0.60739 89 4PZ 0.60739 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 Cl 17.124743 0.335831 -0.024878 -0.024878 -0.024878 2 Al 0.335831 11.112913 0.335831 0.335831 0.335831 3 Cl -0.024878 0.335831 17.124743 -0.024878 -0.024878 4 Cl -0.024878 0.335831 -0.024878 17.124743 -0.024878 5 Cl -0.024878 0.335831 -0.024878 -0.024878 17.124743 Mulliken charges: 1 1 Cl -0.385941 2 Al 0.543763 3 Cl -0.385941 4 Cl -0.385941 5 Cl -0.385941 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.385941 2 Al 0.543763 3 Cl -0.385941 4 Cl -0.385941 5 Cl -0.385941 Electronic spatial extent (au): = 1320.3393 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= -75.9719 YY= -75.9719 ZZ= -75.9719 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= -12.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.0084 YYYY= -608.0084 ZZZZ= -608.0084 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.3909 XXZZ= -208.3909 YYZZ= -208.3909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.729855027658D+02 E-N=-5.915301876536D+03 KE= 2.076975923209D+03 Symmetry A KE= 6.384501774797D+02 Symmetry B1 KE= 4.795085819099D+02 Symmetry B2 KE= 4.795085819099D+02 Symmetry B3 KE= 4.795085819099D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.364389 136.906656 2 (T2)--O -101.364388 136.906919 3 (T2)--O -101.364388 136.906919 4 (T2)--O -101.364388 136.906919 5 (A1)--O -55.962311 79.150222 6 (A1)--O -9.282519 21.544708 7 (T2)--O -9.282503 21.544991 8 (T2)--O -9.282503 21.544991 9 (T2)--O -9.282503 21.544991 10 (T2)--O -7.042521 20.539021 11 (T2)--O -7.042521 20.539021 12 (T2)--O -7.042521 20.539021 13 (A1)--O -7.042488 20.544379 14 (T2)--O -7.038511 20.547051 15 (T2)--O -7.038511 20.547051 16 (T2)--O -7.038511 20.547051 17 (T1)--O -7.038498 20.549249 18 (T1)--O -7.038498 20.549249 19 (T1)--O -7.038498 20.549249 20 (E)--O -7.038471 20.554106 21 (E)--O -7.038471 20.554106 22 (A1)--O -4.038541 10.774647 23 (T2)--O -2.592071 9.812027 24 (T2)--O -2.592071 9.812027 25 (T2)--O -2.592071 9.812027 26 (A1)--O -0.656222 2.901416 27 (T2)--O -0.636110 3.136416 28 (T2)--O -0.636110 3.136416 29 (T2)--O -0.636110 3.136416 30 (A1)--O -0.288382 2.073570 31 (T2)--O -0.218275 2.124547 32 (T2)--O -0.218275 2.124547 33 (T2)--O -0.218275 2.124547 34 (E)--O -0.173217 2.110638 35 (E)--O -0.173217 2.110638 36 (T2)--O -0.166634 2.224365 37 (T2)--O -0.166634 2.224365 38 (T2)--O -0.166634 2.224365 39 (T1)--O -0.146363 2.369704 40 (T1)--O -0.146363 2.369704 41 (T1)--O -0.146363 2.369704 42 (A1)--V 0.165295 2.107837 43 (T2)--V 0.216456 1.181231 44 (T2)--V 0.216456 1.181231 45 (T2)--V 0.216456 1.181231 46 (A1)--V 0.258715 1.295590 47 (T2)--V 0.337578 1.584800 48 (T2)--V 0.337578 1.584800 49 (T2)--V 0.337578 1.584800 50 (T2)--V 0.508229 1.966127 51 (T2)--V 0.508229 1.966127 52 (T2)--V 0.508229 1.966127 53 (E)--V 0.534707 2.291966 54 (E)--V 0.534707 2.291966 55 (A1)--V 0.561258 2.664080 56 (E)--V 0.613094 1.884363 57 (E)--V 0.613094 1.884363 58 (T2)--V 0.650741 2.197001 59 (T2)--V 0.650741 2.197001 60 (T2)--V 0.650741 2.197001 61 (T1)--V 0.684026 2.859704 62 (T1)--V 0.684026 2.859704 63 (T1)--V 0.684026 2.859704 64 (T2)--V 0.776397 2.624565 65 (T2)--V 0.776397 2.624565 66 (T2)--V 0.776397 2.624565 67 (T2)--V 0.816664 3.101919 68 (T2)--V 0.816664 3.101919 69 (T2)--V 0.816664 3.101919 70 (A1)--V 0.861322 2.357488 71 (T1)--V 1.026885 2.645678 72 (T1)--V 1.026885 2.645678 73 (T1)--V 1.026885 2.645678 74 (E)--V 1.040697 2.627252 75 (E)--V 1.040697 2.627252 76 (T1)--V 1.041043 2.629385 77 (T1)--V 1.041043 2.629385 78 (T1)--V 1.041043 2.629385 79 (T2)--V 1.044759 2.652358 80 (T2)--V 1.044759 2.652358 81 (T2)--V 1.044759 2.652358 82 (T2)--V 1.146398 2.758258 83 (T2)--V 1.146398 2.758258 84 (T2)--V 1.146398 2.758258 85 (E)--V 1.183269 2.650922 86 (E)--V 1.183269 2.650922 87 (A1)--V 1.244365 3.239929 88 (T2)--V 1.426259 3.071515 89 (T2)--V 1.426259 3.071515 90 (T2)--V 1.426259 3.071515 91 (A1)--V 2.268476 6.197436 92 (T2)--V 4.426980 14.889781 93 (T2)--V 4.426980 14.889781 94 (T2)--V 4.426980 14.889781 95 (A1)--V 4.475967 14.845550 Total kinetic energy from orbitals= 2.076975923209D+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: HB915_alcl4-_ optf_pop 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 Cl 1 S Cor( 1S) 2.00000 -100.26941 2 Cl 1 S Cor( 2S) 1.99983 -10.06455 3 Cl 1 S Val( 3S) 1.90344 -0.88186 4 Cl 1 S Ryd( 4S) 0.00049 0.79148 5 Cl 1 S Ryd( 5S) 0.00001 4.42538 6 Cl 1 px Cor( 2p) 1.99998 -7.03514 7 Cl 1 px Val( 3p) 1.89786 -0.16773 8 Cl 1 px Ryd( 4p) 0.00046 0.67406 9 Cl 1 py Cor( 2p) 1.99998 -7.03514 10 Cl 1 py Val( 3p) 1.89786 -0.16773 11 Cl 1 py Ryd( 4p) 0.00046 0.67406 12 Cl 1 pz Cor( 2p) 1.99998 -7.03514 13 Cl 1 pz Val( 3p) 1.89786 -0.16773 14 Cl 1 pz Ryd( 4p) 0.00046 0.67406 15 Cl 1 dxy Ryd( 3d) 0.00134 1.09143 16 Cl 1 dxz Ryd( 3d) 0.00134 1.09143 17 Cl 1 dyz Ryd( 3d) 0.00134 1.09143 18 Cl 1 dx2y2 Ryd( 3d) 0.00056 1.04948 19 Cl 1 dz2 Ryd( 3d) 0.00056 1.04948 20 Al 2 S Cor( 1S) 2.00000 -52.46186 21 Al 2 S Cor( 2S) 1.99995 -7.50501 22 Al 2 S Val( 3S) 0.57330 0.00687 23 Al 2 S Ryd( 4S) 0.00066 0.33788 24 Al 2 S Ryd( 5S) 0.00001 2.12796 25 Al 2 px Cor( 2p) 2.00000 -2.58906 26 Al 2 px Val( 3p) 0.31373 0.16898 27 Al 2 px Ryd( 4p) 0.00599 0.32699 28 Al 2 py Cor( 2p) 2.00000 -2.58906 29 Al 2 py Val( 3p) 0.31373 0.16898 30 Al 2 py Ryd( 4p) 0.00599 0.32699 31 Al 2 pz Cor( 2p) 2.00000 -2.58906 32 Al 2 pz Val( 3p) 0.31373 0.16898 33 Al 2 pz Ryd( 4p) 0.00599 0.32699 34 Al 2 dxy Ryd( 3d) 0.01211 0.83721 35 Al 2 dxz Ryd( 3d) 0.01211 0.83721 36 Al 2 dyz Ryd( 3d) 0.01211 0.83721 37 Al 2 dx2y2 Ryd( 3d) 0.00769 0.68034 38 Al 2 dz2 Ryd( 3d) 0.00769 0.68034 39 Cl 3 S Cor( 1S) 2.00000 -100.26941 40 Cl 3 S Cor( 2S) 1.99983 -10.06455 41 Cl 3 S Val( 3S) 1.90344 -0.88186 42 Cl 3 S Ryd( 4S) 0.00049 0.79148 43 Cl 3 S Ryd( 5S) 0.00001 4.42538 44 Cl 3 px Cor( 2p) 1.99998 -7.03514 45 Cl 3 px Val( 3p) 1.89786 -0.16773 46 Cl 3 px Ryd( 4p) 0.00046 0.67406 47 Cl 3 py Cor( 2p) 1.99998 -7.03514 48 Cl 3 py Val( 3p) 1.89786 -0.16773 49 Cl 3 py Ryd( 4p) 0.00046 0.67406 50 Cl 3 pz Cor( 2p) 1.99998 -7.03514 51 Cl 3 pz Val( 3p) 1.89786 -0.16773 52 Cl 3 pz Ryd( 4p) 0.00046 0.67406 53 Cl 3 dxy Ryd( 3d) 0.00134 1.09143 54 Cl 3 dxz Ryd( 3d) 0.00134 1.09143 55 Cl 3 dyz Ryd( 3d) 0.00134 1.09143 56 Cl 3 dx2y2 Ryd( 3d) 0.00056 1.04948 57 Cl 3 dz2 Ryd( 3d) 0.00056 1.04948 58 Cl 4 S Cor( 1S) 2.00000 -100.26941 59 Cl 4 S Cor( 2S) 1.99983 -10.06455 60 Cl 4 S Val( 3S) 1.90344 -0.88186 61 Cl 4 S Ryd( 4S) 0.00049 0.79148 62 Cl 4 S Ryd( 5S) 0.00001 4.42538 63 Cl 4 px Cor( 2p) 1.99998 -7.03514 64 Cl 4 px Val( 3p) 1.89786 -0.16773 65 Cl 4 px Ryd( 4p) 0.00046 0.67406 66 Cl 4 py Cor( 2p) 1.99998 -7.03514 67 Cl 4 py Val( 3p) 1.89786 -0.16773 68 Cl 4 py Ryd( 4p) 0.00046 0.67406 69 Cl 4 pz Cor( 2p) 1.99998 -7.03514 70 Cl 4 pz Val( 3p) 1.89786 -0.16773 71 Cl 4 pz Ryd( 4p) 0.00046 0.67406 72 Cl 4 dxy Ryd( 3d) 0.00134 1.09143 73 Cl 4 dxz Ryd( 3d) 0.00134 1.09143 74 Cl 4 dyz Ryd( 3d) 0.00134 1.09143 75 Cl 4 dx2y2 Ryd( 3d) 0.00056 1.04948 76 Cl 4 dz2 Ryd( 3d) 0.00056 1.04948 77 Cl 5 S Cor( 1S) 2.00000 -100.26941 78 Cl 5 S Cor( 2S) 1.99983 -10.06455 79 Cl 5 S Val( 3S) 1.90344 -0.88186 80 Cl 5 S Ryd( 4S) 0.00049 0.79148 81 Cl 5 S Ryd( 5S) 0.00001 4.42538 82 Cl 5 px Cor( 2p) 1.99998 -7.03514 83 Cl 5 px Val( 3p) 1.89786 -0.16773 84 Cl 5 px Ryd( 4p) 0.00046 0.67406 85 Cl 5 py Cor( 2p) 1.99998 -7.03514 86 Cl 5 py Val( 3p) 1.89786 -0.16773 87 Cl 5 py Ryd( 4p) 0.00046 0.67406 88 Cl 5 pz Cor( 2p) 1.99998 -7.03514 89 Cl 5 pz Val( 3p) 1.89786 -0.16773 90 Cl 5 pz Ryd( 4p) 0.00046 0.67406 91 Cl 5 dxy Ryd( 3d) 0.00134 1.09143 92 Cl 5 dxz Ryd( 3d) 0.00134 1.09143 93 Cl 5 dyz Ryd( 3d) 0.00134 1.09143 94 Cl 5 dx2y2 Ryd( 3d) 0.00056 1.04948 95 Cl 5 dz2 Ryd( 3d) 0.00056 1.04948 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.60381 9.99977 7.59704 0.00700 17.60381 Al 2 1.41523 9.99995 1.51448 0.07034 11.58477 Cl 3 -0.60381 9.99977 7.59704 0.00700 17.60381 Cl 4 -0.60381 9.99977 7.59704 0.00700 17.60381 Cl 5 -0.60381 9.99977 7.59704 0.00700 17.60381 ======================================================================= * Total * -1.00000 49.99901 31.90264 0.09835 82.00000 Natural Population -------------------------------------------------------- Core 49.99901 ( 99.9980% of 50) Valence 31.90264 ( 99.6957% of 32) Natural Minimal Basis 81.90165 ( 99.8801% of 82) Natural Rydberg Basis 0.09835 ( 0.1199% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 5.69)3d( 0.01) Al 2 [core]3S( 0.57)3p( 0.94)3d( 0.05)4p( 0.02) 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 81.53076 0.46924 25 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99901 ( 99.998% of 50) Valence Lewis 31.53176 ( 98.537% of 32) ================== ============================ Total Lewis 81.53076 ( 99.428% of 82) ----------------------------------------------------- Valence non-Lewis 0.38181 ( 0.466% of 82) Rydberg non-Lewis 0.08743 ( 0.107% of 82) ================== ============================ Total non-Lewis 0.46924 ( 0.572% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98210) BD ( 1)Cl 1 -Al 2 ( 85.16%) 0.9228*Cl 1 s( 29.84%)p 2.34( 69.97%)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 ( 14.84%) 0.3852*Al 2 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 -0.0352 0.0000 0.4894 -0.0352 0.0000 0.4894 -0.0352 0.0962 0.0962 0.0962 0.0000 0.0000 2. (1.98210) BD ( 1)Al 2 -Cl 3 ( 14.84%) 0.3852*Al 2 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 0.0352 0.0000 -0.4894 0.0352 0.0000 0.4894 -0.0352 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 3 s( 29.84%)p 2.34( 69.97%)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. (1.98210) BD ( 1)Al 2 -Cl 4 ( 14.84%) 0.3852*Al 2 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 0.0352 0.0000 0.4894 -0.0352 0.0000 -0.4894 0.0352 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 4 s( 29.84%)p 2.34( 69.97%)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. (1.98210) BD ( 1)Al 2 -Cl 5 ( 14.84%) 0.3852*Al 2 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 -0.0352 0.0000 -0.4894 0.0352 0.0000 -0.4894 0.0352 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 5 s( 29.84%)p 2.34( 69.97%)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)Cl 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. (1.99983) CR ( 2)Cl 1 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 7. (1.99998) CR ( 3)Cl 1 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 8. (1.99998) CR ( 4)Cl 1 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 9. (1.99998) CR ( 5)Cl 1 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 10. (2.00000) CR ( 1)Al 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. (1.99995) CR ( 2)Al 2 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 12. (2.00000) CR ( 3)Al 2 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 13. (2.00000) CR ( 4)Al 2 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 14. (2.00000) CR ( 5)Al 2 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 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 1 s( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 0.0001 0.3154 -0.0033 0.0001 0.3154 -0.0033 0.0001 0.3154 -0.0033 -0.0064 -0.0064 -0.0064 0.0000 0.0000 31. (1.95554) LP ( 2)Cl 1 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 1 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 -0.0034 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( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 -0.0001 -0.3154 0.0033 -0.0001 -0.3154 0.0033 0.0001 0.3154 -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 0.0034 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( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 -0.0001 -0.3154 0.0033 0.0001 0.3154 -0.0033 -0.0001 -0.3154 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 -0.0034 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( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 0.0001 0.3154 -0.0033 -0.0001 -0.3154 0.0033 -0.0001 -0.3154 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 0.0034 0.0000 -0.4179 -0.0036 0.0000 0.8162 0.0071 0.0085 -0.0044 0.0042 0.0002 0.0157 42. (0.00055) RY*( 1)Cl 1 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0504 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 43. (0.00015) RY*( 2)Cl 1 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 -0.0268 0.0000 0.0078 -0.0272 0.0000 -0.0154 0.0540 0.5939 -0.2993 -0.2946 -0.0032 -0.6828 44. (0.00015) RY*( 3)Cl 1 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 -0.0469 0.0000 -0.0133 0.0466 0.0000 -0.0001 0.0002 0.0027 0.5129 -0.5157 0.6828 -0.0032 45. (0.00009) RY*( 4)Cl 1 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 46. (0.00009) RY*( 5)Cl 1 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 47. (0.00005) RY*( 6)Cl 1 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 48. (0.00001) RY*( 7)Cl 1 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 49. (0.00000) RY*( 8)Cl 1 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 50. (0.00001) RY*( 9)Cl 1 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 51. (0.00001) RY*(10)Cl 1 s( 4.44%)p 2.95( 13.09%)d18.59( 82.47%) 52. (0.02078) RY*( 1)Al 2 s( 0.00%)p 1.00( 33.92%)d 1.95( 66.08%) 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 -0.5473 0.8129 0.0000 0.0000 0.0000 0.0000 53. (0.02078) RY*( 2)Al 2 s( 0.00%)p 1.00( 33.92%)d 1.95( 66.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5473 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 0.0000 54. (0.02078) RY*( 3)Al 2 s( 0.00%)p 1.00( 33.92%)d 1.95( 66.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 55. (0.00769) RY*( 4)Al 2 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 56. (0.00769) RY*( 5)Al 2 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 57. (0.00153) RY*( 6)Al 2 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 0.5497 0.0000 0.0000 0.0000 0.0000 58. (0.00153) RY*( 7)Al 2 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 0.5497 0.0000 0.0000 59. (0.00153) RY*( 8)Al 2 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 0.5497 0.0000 0.0000 0.0000 60. (0.00067) RY*( 9)Al 2 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 61. (0.00001) RY*(10)Al 2 s(100.00%) 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 0.0504 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 0.0268 0.0000 -0.0078 0.0272 0.0000 -0.0154 0.0540 0.5939 0.2993 0.2946 -0.0032 -0.6828 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 0.0469 0.0000 0.0133 -0.0466 0.0000 -0.0001 0.0002 0.0027 -0.5129 0.5157 0.6828 -0.0032 65. (0.00009) RY*( 4)Cl 3 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 66. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 67. (0.00005) RY*( 6)Cl 3 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 68. (0.00001) RY*( 7)Cl 3 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 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( 13.09%)d18.59( 82.47%) 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 0.0504 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 -0.0268 0.0000 -0.0078 0.0272 0.0000 -0.0154 0.0540 0.5939 0.2993 -0.2946 0.0032 0.6828 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 0.0469 0.0000 -0.0133 0.0466 0.0000 0.0001 -0.0002 -0.0027 0.5129 0.5157 0.6828 -0.0032 75. (0.00009) RY*( 4)Cl 4 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 76. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 77. (0.00005) RY*( 6)Cl 4 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 78. (0.00001) RY*( 7)Cl 4 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 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( 13.09%)d18.59( 82.47%) 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 0.0504 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 0.0268 0.0000 0.0078 -0.0272 0.0000 -0.0154 0.0540 0.5939 -0.2993 0.2946 0.0032 0.6828 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 -0.0469 0.0000 0.0133 -0.0466 0.0000 0.0001 -0.0002 -0.0027 -0.5129 -0.5157 0.6828 -0.0032 85. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 86. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 87. (0.00005) RY*( 6)Cl 5 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 88. (0.00001) RY*( 7)Cl 5 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 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( 13.09%)d18.59( 82.47%) 92. (0.09545) BD*( 1)Cl 1 -Al 2 ( 14.84%) 0.3852*Cl 1 s( 29.84%)p 2.34( 69.97%)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 ( 85.16%) -0.9228*Al 2 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 0.0352 0.0000 -0.4894 0.0352 0.0000 -0.4894 0.0352 -0.0962 -0.0962 -0.0962 0.0000 0.0000 93. (0.09545) BD*( 1)Al 2 -Cl 3 ( 85.16%) 0.9228*Al 2 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 0.0352 0.0000 -0.4894 0.0352 0.0000 0.4894 -0.0352 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3852*Cl 3 s( 29.84%)p 2.34( 69.97%)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 2 -Cl 4 ( 85.16%) 0.9228*Al 2 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 0.0352 0.0000 0.4894 -0.0352 0.0000 -0.4894 0.0352 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3852*Cl 4 s( 29.84%)p 2.34( 69.97%)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 2 -Cl 5 ( 85.16%) 0.9228*Al 2 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 -0.0352 0.0000 -0.4894 0.0352 0.0000 -0.4894 0.0352 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 14.84%) -0.3852*Cl 5 s( 29.84%)p 2.34( 69.97%)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 1 -- -- 54.7 45.0 -- -- -- -- 31. LP ( 2)Cl 1 -- -- 89.4 135.5 -- -- -- -- 32. LP ( 3)Cl 1 -- -- 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)Cl 1 -Al 2 / 93. BD*( 1)Al 2 -Cl 3 1.37 0.80 0.030 1. BD ( 1)Cl 1 -Al 2 / 94. BD*( 1)Al 2 -Cl 4 1.37 0.80 0.030 1. BD ( 1)Cl 1 -Al 2 / 95. BD*( 1)Al 2 -Cl 5 1.37 0.80 0.030 2. BD ( 1)Al 2 -Cl 3 / 92. BD*( 1)Cl 1 -Al 2 1.37 0.80 0.030 2. BD ( 1)Al 2 -Cl 3 / 94. BD*( 1)Al 2 -Cl 4 1.37 0.80 0.030 2. BD ( 1)Al 2 -Cl 3 / 95. BD*( 1)Al 2 -Cl 5 1.37 0.80 0.030 3. BD ( 1)Al 2 -Cl 4 / 92. BD*( 1)Cl 1 -Al 2 1.37 0.80 0.030 3. BD ( 1)Al 2 -Cl 4 / 93. BD*( 1)Al 2 -Cl 3 1.37 0.80 0.030 3. BD ( 1)Al 2 -Cl 4 / 95. BD*( 1)Al 2 -Cl 5 1.37 0.80 0.030 4. BD ( 1)Al 2 -Cl 5 / 92. BD*( 1)Cl 1 -Al 2 1.37 0.80 0.030 4. BD ( 1)Al 2 -Cl 5 / 93. BD*( 1)Al 2 -Cl 3 1.37 0.80 0.030 4. BD ( 1)Al 2 -Cl 5 / 94. BD*( 1)Al 2 -Cl 4 1.37 0.80 0.030 6. CR ( 2)Cl 1 / 52. RY*( 1)Al 2 0.62 10.72 0.073 6. CR ( 2)Cl 1 / 53. RY*( 2)Al 2 0.62 10.72 0.073 6. CR ( 2)Cl 1 / 54. RY*( 3)Al 2 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 52. RY*( 1)Al 2 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 53. RY*( 2)Al 2 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 54. RY*( 3)Al 2 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 52. RY*( 1)Al 2 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 53. RY*( 2)Al 2 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 54. RY*( 3)Al 2 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 52. RY*( 1)Al 2 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 53. RY*( 2)Al 2 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 54. RY*( 3)Al 2 0.62 10.72 0.073 30. LP ( 1)Cl 1 / 52. RY*( 1)Al 2 0.76 1.33 0.028 30. LP ( 1)Cl 1 / 53. RY*( 2)Al 2 0.76 1.33 0.028 30. LP ( 1)Cl 1 / 54. RY*( 3)Al 2 0.76 1.33 0.028 31. LP ( 2)Cl 1 / 55. RY*( 4)Al 2 0.95 0.84 0.025 31. LP ( 2)Cl 1 / 94. BD*( 1)Al 2 -Cl 4 4.34 0.45 0.040 31. LP ( 2)Cl 1 / 95. BD*( 1)Al 2 -Cl 5 4.48 0.45 0.041 32. LP ( 3)Cl 1 / 56. RY*( 5)Al 2 0.95 0.84 0.025 32. LP ( 3)Cl 1 / 93. BD*( 1)Al 2 -Cl 3 5.88 0.45 0.047 32. LP ( 3)Cl 1 / 94. BD*( 1)Al 2 -Cl 4 1.54 0.45 0.024 32. LP ( 3)Cl 1 / 95. BD*( 1)Al 2 -Cl 5 1.40 0.45 0.023 33. LP ( 1)Cl 3 / 52. RY*( 1)Al 2 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 53. RY*( 2)Al 2 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 54. RY*( 3)Al 2 0.76 1.33 0.028 34. LP ( 2)Cl 3 / 55. RY*( 4)Al 2 0.95 0.84 0.025 34. LP ( 2)Cl 3 / 94. BD*( 1)Al 2 -Cl 4 4.48 0.45 0.041 34. LP ( 2)Cl 3 / 95. BD*( 1)Al 2 -Cl 5 4.34 0.45 0.040 35. LP ( 3)Cl 3 / 56. RY*( 5)Al 2 0.95 0.84 0.025 35. LP ( 3)Cl 3 / 92. BD*( 1)Cl 1 -Al 2 5.88 0.45 0.047 35. LP ( 3)Cl 3 / 94. BD*( 1)Al 2 -Cl 4 1.40 0.45 0.023 35. LP ( 3)Cl 3 / 95. BD*( 1)Al 2 -Cl 5 1.54 0.45 0.024 36. LP ( 1)Cl 4 / 52. RY*( 1)Al 2 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 53. RY*( 2)Al 2 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 54. RY*( 3)Al 2 0.76 1.33 0.028 37. LP ( 2)Cl 4 / 55. RY*( 4)Al 2 0.95 0.84 0.025 37. LP ( 2)Cl 4 / 92. BD*( 1)Cl 1 -Al 2 4.34 0.45 0.040 37. LP ( 2)Cl 4 / 93. BD*( 1)Al 2 -Cl 3 4.48 0.45 0.041 38. LP ( 3)Cl 4 / 56. RY*( 5)Al 2 0.95 0.84 0.025 38. LP ( 3)Cl 4 / 92. BD*( 1)Cl 1 -Al 2 1.54 0.45 0.024 38. LP ( 3)Cl 4 / 93. BD*( 1)Al 2 -Cl 3 1.40 0.45 0.023 38. LP ( 3)Cl 4 / 95. BD*( 1)Al 2 -Cl 5 5.88 0.45 0.047 39. LP ( 1)Cl 5 / 52. RY*( 1)Al 2 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 53. RY*( 2)Al 2 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 54. RY*( 3)Al 2 0.76 1.33 0.028 40. LP ( 2)Cl 5 / 55. RY*( 4)Al 2 0.95 0.84 0.025 40. LP ( 2)Cl 5 / 92. BD*( 1)Cl 1 -Al 2 4.48 0.45 0.041 40. LP ( 2)Cl 5 / 93. BD*( 1)Al 2 -Cl 3 4.34 0.45 0.040 41. LP ( 3)Cl 5 / 56. RY*( 5)Al 2 0.95 0.84 0.025 41. LP ( 3)Cl 5 / 92. BD*( 1)Cl 1 -Al 2 1.40 0.45 0.023 41. LP ( 3)Cl 5 / 93. BD*( 1)Al 2 -Cl 3 1.54 0.45 0.024 41. LP ( 3)Cl 5 / 94. BD*( 1)Al 2 -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)Cl 1 -Al 2 1.98210 -0.50502 93(g),94(g),95(g) 2. BD ( 1)Al 2 -Cl 3 1.98210 -0.50502 92(g),94(g),95(g) 3. BD ( 1)Al 2 -Cl 4 1.98210 -0.50502 92(g),93(g),95(g) 4. BD ( 1)Al 2 -Cl 5 1.98210 -0.50502 92(g),93(g),94(g) 5. CR ( 1)Cl 1 2.00000 -100.26942 6. CR ( 2)Cl 1 1.99983 -10.06534 52(v),53(v),54(v) 7. CR ( 3)Cl 1 1.99998 -7.03514 8. CR ( 4)Cl 1 1.99998 -7.03514 9. CR ( 5)Cl 1 1.99998 -7.03514 10. CR ( 1)Al 2 2.00000 -52.46186 11. CR ( 2)Al 2 1.99995 -7.50500 12. CR ( 3)Al 2 2.00000 -2.58906 13. CR ( 4)Al 2 2.00000 -2.58906 14. CR ( 5)Al 2 2.00000 -2.58906 15. CR ( 1)Cl 3 2.00000 -100.26942 16. CR ( 2)Cl 3 1.99983 -10.06534 52(v),53(v),54(v) 17. CR ( 3)Cl 3 1.99998 -7.03514 18. CR ( 4)Cl 3 1.99998 -7.03514 19. CR ( 5)Cl 3 1.99998 -7.03514 20. CR ( 1)Cl 4 2.00000 -100.26942 21. CR ( 2)Cl 4 1.99983 -10.06534 52(v),53(v),54(v) 22. CR ( 3)Cl 4 1.99998 -7.03514 23. CR ( 4)Cl 4 1.99998 -7.03514 24. CR ( 5)Cl 4 1.99998 -7.03514 25. CR ( 1)Cl 5 2.00000 -100.26942 26. CR ( 2)Cl 5 1.99983 -10.06534 52(v),53(v),54(v) 27. CR ( 3)Cl 5 1.99998 -7.03514 28. CR ( 4)Cl 5 1.99998 -7.03514 29. CR ( 5)Cl 5 1.99998 -7.03514 30. LP ( 1)Cl 1 1.98975 -0.68194 52(v),53(v),54(v) 31. LP ( 2)Cl 1 1.95554 -0.15896 95(v),94(v),55(v) 32. LP ( 3)Cl 1 1.95554 -0.15896 93(v),94(v),95(v),56(v) 33. LP ( 1)Cl 3 1.98975 -0.68194 52(v),53(v),54(v) 34. LP ( 2)Cl 3 1.95554 -0.15896 94(v),95(v),55(v) 35. LP ( 3)Cl 3 1.95554 -0.15896 92(v),95(v),94(v),56(v) 36. LP ( 1)Cl 4 1.98975 -0.68194 52(v),53(v),54(v) 37. LP ( 2)Cl 4 1.95554 -0.15896 93(v),92(v),55(v) 38. LP ( 3)Cl 4 1.95554 -0.15896 95(v),92(v),93(v),56(v) 39. LP ( 1)Cl 5 1.98975 -0.68194 52(v),53(v),54(v) 40. LP ( 2)Cl 5 1.95554 -0.15896 92(v),93(v),55(v) 41. LP ( 3)Cl 5 1.95554 -0.15896 94(v),93(v),92(v),56(v) 42. RY*( 1)Cl 1 0.00055 0.88022 43. RY*( 2)Cl 1 0.00015 1.05789 44. RY*( 3)Cl 1 0.00015 1.05789 45. RY*( 4)Cl 1 0.00009 0.70228 46. RY*( 5)Cl 1 0.00009 0.70228 47. RY*( 6)Cl 1 0.00005 0.79020 48. RY*( 7)Cl 1 0.00001 0.98919 49. RY*( 8)Cl 1 0.00000 4.42246 50. RY*( 9)Cl 1 0.00001 1.00461 51. RY*( 10)Cl 1 0.00001 1.00304 52. RY*( 1)Al 2 0.02078 0.65074 53. RY*( 2)Al 2 0.02078 0.65074 54. RY*( 3)Al 2 0.02078 0.65074 55. RY*( 4)Al 2 0.00769 0.68034 56. RY*( 5)Al 2 0.00769 0.68034 57. RY*( 6)Al 2 0.00153 0.45741 58. RY*( 7)Al 2 0.00153 0.45741 59. RY*( 8)Al 2 0.00153 0.45741 60. RY*( 9)Al 2 0.00067 0.33836 61. RY*( 10)Al 2 0.00001 2.12766 62. RY*( 1)Cl 3 0.00055 0.88022 63. RY*( 2)Cl 3 0.00015 1.05789 64. RY*( 3)Cl 3 0.00015 1.05789 65. RY*( 4)Cl 3 0.00009 0.70228 66. RY*( 5)Cl 3 0.00009 0.70228 67. RY*( 6)Cl 3 0.00005 0.79020 68. RY*( 7)Cl 3 0.00001 0.98919 69. RY*( 8)Cl 3 0.00000 4.42246 70. RY*( 9)Cl 3 0.00001 1.00461 71. RY*( 10)Cl 3 0.00001 1.00304 72. RY*( 1)Cl 4 0.00055 0.88022 73. RY*( 2)Cl 4 0.00015 1.05789 74. RY*( 3)Cl 4 0.00015 1.05789 75. RY*( 4)Cl 4 0.00009 0.70228 76. RY*( 5)Cl 4 0.00009 0.70228 77. RY*( 6)Cl 4 0.00005 0.79020 78. RY*( 7)Cl 4 0.00001 0.98919 79. RY*( 8)Cl 4 0.00000 4.42246 80. RY*( 9)Cl 4 0.00001 1.00461 81. RY*( 10)Cl 4 0.00001 1.00304 82. RY*( 1)Cl 5 0.00055 0.88022 83. RY*( 2)Cl 5 0.00015 1.05789 84. RY*( 3)Cl 5 0.00015 1.05789 85. RY*( 4)Cl 5 0.00009 0.70228 86. RY*( 5)Cl 5 0.00009 0.70228 87. RY*( 6)Cl 5 0.00005 0.79020 88. RY*( 7)Cl 5 0.00001 0.98919 89. RY*( 8)Cl 5 0.00000 4.42246 90. RY*( 9)Cl 5 0.00001 1.00461 91. RY*( 10)Cl 5 0.00001 1.00304 92. BD*( 1)Cl 1 -Al 2 0.09545 0.29330 93. BD*( 1)Al 2 -Cl 3 0.09545 0.29330 94. BD*( 1)Al 2 -Cl 4 0.09545 0.29330 95. BD*( 1)Al 2 -Cl 5 0.09545 0.29330 ------------------------------- Total Lewis 81.53076 ( 99.4278%) Valence non-Lewis 0.38181 ( 0.4656%) Rydberg non-Lewis 0.08743 ( 0.1066%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-101|FOpt|RB3LYP|6-31G(d,p)|Al1Cl4(1-)|HB915 |10-Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine pop=(full,nbo)||HB915_alcl4-_ optf_pop||-1,1|Cl,-0.000 0000008,-0.0000000003,2.177025467|Al,0.,0.,0.0000000021|Cl,0.000000000 5,-2.052519292,-0.7256751532|Cl,-1.7775338486,1.026259646,-0.725675153 3|Cl,1.7775338488,1.0262596463,-0.7256751521||Version=EM64W-G09RevD.01 |State=1-A1|HF=-2083.6164137|RMSD=1.038e-009|RMSF=1.174e-005|Dipole=0. ,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Al1),4C3(Cl1)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:51:45 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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_AlCl4-_optf_pop.chk" ---------------------- HB915_alcl4-_ optf_pop ---------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.0000000008,-0.0000000003,2.177025467 Al,0,0.,0.,0.0000000021 Cl,0,0.0000000005,-2.052519292,-0.7256751532 Cl,0,-1.7775338486,1.026259646,-0.7256751533 Cl,0,1.7775338488,1.0262596463,-0.7256751521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.177 calculate D2E/DX2 analytically ! ! R2 R(2,3) 2.177 calculate D2E/DX2 analytically ! ! R3 R(2,4) 2.177 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.177 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,2,5,4) 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 17 0 0.000000 0.000000 2.177025 2 13 0 0.000000 0.000000 0.000000 3 17 0 0.000000 -2.052519 -0.725675 4 17 0 -1.777534 1.026260 -0.725675 5 17 0 1.777534 1.026260 -0.725675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.177025 0.000000 3 Cl 3.555068 2.177025 0.000000 4 Cl 3.555068 2.177025 3.555068 0.000000 5 Cl 3.555068 2.177025 3.555068 3.555068 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 17 0 1.256906 1.256906 1.256906 2 13 0 0.000000 0.000000 0.000000 3 17 0 -1.256906 -1.256906 1.256906 4 17 0 -1.256906 1.256906 -1.256906 5 17 0 1.256906 -1.256906 -1.256906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1435102 1.1435102 1.1435102 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 472.9855027658 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: "H:\1st Year\Labs\Computational\Molecular Modelling 2\3rdyearlab\HB915_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=0.20D-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= 3.95D+00 6.44D-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 2.29D-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. 6 vectors produced by pass 6 Test12= 2.46D-14 1.11D-08 XBig12= 1.20D-10 3.08D-06. 4 vectors produced by pass 7 Test12= 2.46D-14 1.11D-08 XBig12= 1.13D-13 7.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-15 Solved reduced A of dimension 64 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 -- -101.36439-101.36439-101.36439-101.36439 -55.96231 Alpha occ. eigenvalues -- -9.28252 -9.28250 -9.28250 -9.28250 -7.04252 Alpha occ. eigenvalues -- -7.04252 -7.04252 -7.04249 -7.03851 -7.03851 Alpha occ. eigenvalues -- -7.03851 -7.03850 -7.03850 -7.03850 -7.03847 Alpha occ. eigenvalues -- -7.03847 -4.03854 -2.59207 -2.59207 -2.59207 Alpha occ. eigenvalues -- -0.65622 -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 -- 0.16529 0.21646 0.21646 0.21646 0.25871 Alpha virt. eigenvalues -- 0.33758 0.33758 0.33758 0.50823 0.50823 Alpha virt. eigenvalues -- 0.50823 0.53471 0.53471 0.56126 0.61309 Alpha virt. eigenvalues -- 0.61309 0.65074 0.65074 0.65074 0.68403 Alpha virt. eigenvalues -- 0.68403 0.68403 0.77640 0.77640 0.77640 Alpha virt. eigenvalues -- 0.81666 0.81666 0.81666 0.86132 1.02688 Alpha virt. eigenvalues -- 1.02688 1.02688 1.04070 1.04070 1.04104 Alpha virt. eigenvalues -- 1.04104 1.04104 1.04476 1.04476 1.04476 Alpha virt. eigenvalues -- 1.14640 1.14640 1.14640 1.18327 1.18327 Alpha virt. eigenvalues -- 1.24436 1.42626 1.42626 1.42626 2.26848 Alpha virt. eigenvalues -- 4.42698 4.42698 4.42698 4.47597 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -101.36439-101.36439-101.36439-101.36439 -55.96231 1 1 Cl 1S 0.49800 0.49800 0.49800 0.49800 0.00000 2 2S 0.00758 0.00758 0.00758 0.00758 -0.00003 3 2PX -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 4 2PY -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 5 2PZ -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 6 3S -0.01054 -0.01052 -0.01052 -0.01052 0.00017 7 3PX 0.00001 0.00002 0.00001 0.00002 0.00008 8 3PY 0.00001 0.00002 0.00002 0.00001 0.00008 9 3PZ 0.00001 0.00001 0.00002 0.00002 0.00008 10 4S 0.00095 0.00088 0.00088 0.00088 0.00099 11 4PX -0.00003 -0.00002 0.00000 -0.00002 -0.00048 12 4PY -0.00003 -0.00002 -0.00002 0.00000 -0.00048 13 4PZ -0.00003 0.00000 -0.00002 -0.00002 -0.00048 14 5XX 0.00377 0.00376 0.00376 0.00376 -0.00016 15 5YY 0.00377 0.00376 0.00376 0.00376 -0.00016 16 5ZZ 0.00377 0.00376 0.00376 0.00376 -0.00016 17 5XY 0.00000 -0.00001 0.00000 0.00000 -0.00007 18 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 19 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00007 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99681 21 2S -0.00003 0.00000 0.00000 0.00000 0.01265 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 24 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3S 0.00019 0.00000 0.00000 0.00000 -0.02703 26 3PX 0.00000 0.00000 0.00009 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 28 3PZ 0.00000 0.00009 0.00000 0.00000 0.00000 29 4S -0.00052 0.00000 0.00000 0.00000 0.00210 30 4PX 0.00000 0.00000 -0.00019 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00019 0.00000 32 4PZ 0.00000 -0.00019 0.00000 0.00000 0.00000 33 5XX -0.00003 0.00000 0.00000 0.00000 0.00928 34 5YY -0.00003 0.00000 0.00000 0.00000 0.00928 35 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00928 36 5XY 0.00000 0.00007 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00007 0.00000 38 5YZ 0.00000 0.00000 0.00007 0.00000 0.00000 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 -0.00002 0.00001 0.00002 -0.00008 46 3PY -0.00001 -0.00002 0.00002 0.00001 -0.00008 47 3PZ 0.00001 0.00001 -0.00002 -0.00002 0.00008 48 4S 0.00095 0.00088 -0.00088 -0.00088 0.00099 49 4PX 0.00003 0.00002 0.00000 -0.00002 0.00048 50 4PY 0.00003 0.00002 -0.00002 0.00000 0.00048 51 4PZ -0.00003 0.00000 0.00002 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 -0.00001 0.00000 0.00000 -0.00007 56 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00007 57 5YZ 0.00000 0.00000 -0.00001 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 0.00002 0.00001 -0.00002 -0.00008 65 3PY 0.00001 -0.00002 -0.00002 0.00001 0.00008 66 3PZ -0.00001 0.00001 0.00002 -0.00002 -0.00008 67 4S 0.00095 -0.00088 -0.00088 0.00088 0.00099 68 4PX 0.00003 -0.00002 0.00000 0.00002 0.00048 69 4PY -0.00003 0.00002 0.00002 0.00000 -0.00048 70 4PZ 0.00003 0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00007 75 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00007 76 5YZ 0.00000 0.00000 -0.00001 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 -0.00002 0.00001 -0.00002 0.00008 84 3PY -0.00001 0.00002 -0.00002 0.00001 -0.00008 85 3PZ -0.00001 0.00001 -0.00002 0.00002 -0.00008 86 4S 0.00095 -0.00088 0.00088 -0.00088 0.00099 87 4PX -0.00003 0.00002 0.00000 0.00002 -0.00048 88 4PY 0.00003 -0.00002 0.00002 0.00000 0.00048 89 4PZ 0.00003 0.00000 0.00002 -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 0.00000 -0.00001 0.00000 0.00000 0.00007 94 5XZ 0.00000 0.00000 0.00000 -0.00001 0.00007 95 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00007 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -9.28252 -9.28250 -9.28250 -9.28250 -7.04252 1 1 Cl 1S -0.14230 -0.14232 -0.14232 -0.14232 -0.00044 2 2S 0.51134 0.51120 0.51120 0.51120 0.00157 3 2PX -0.00081 -0.00079 -0.00083 -0.00079 0.28726 4 2PY -0.00081 -0.00079 -0.00079 -0.00083 0.28533 5 2PZ -0.00081 -0.00083 -0.00079 -0.00079 0.28533 6 3S 0.03805 0.03758 0.03758 0.03758 -0.00009 7 3PX -0.00029 -0.00040 -0.00017 -0.00040 0.00885 8 3PY -0.00029 -0.00040 -0.00040 -0.00017 0.00856 9 3PZ -0.00029 -0.00017 -0.00040 -0.00040 0.00856 10 4S -0.01195 -0.00886 -0.00886 -0.00886 0.00027 11 4PX 0.00137 0.00107 0.00005 0.00107 -0.00287 12 4PY 0.00137 0.00107 0.00107 0.00005 -0.00232 13 4PZ 0.00137 0.00005 0.00107 0.00107 -0.00232 14 5XX -0.00784 -0.00807 -0.00797 -0.00807 -0.00021 15 5YY -0.00784 -0.00807 -0.00807 -0.00797 -0.00020 16 5ZZ -0.00784 -0.00797 -0.00807 -0.00807 -0.00020 17 5XY 0.00000 0.00003 0.00004 0.00004 -0.00017 18 5XZ 0.00000 0.00004 0.00004 0.00003 -0.00017 19 5YZ 0.00000 0.00004 0.00003 0.00004 -0.00023 20 2 Al 1S 0.00002 0.00000 0.00000 0.00000 0.00000 21 2S -0.00011 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00009 0.00000 -0.00036 23 2PY 0.00000 0.00000 0.00000 0.00009 0.00000 24 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 25 3S 0.00119 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00063 0.00000 0.00053 27 3PY 0.00000 0.00000 0.00000 0.00063 0.00000 28 3PZ 0.00000 0.00063 0.00000 0.00000 0.00000 29 4S 0.01356 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00459 0.00000 0.00021 31 4PY 0.00000 0.00000 0.00000 0.00459 0.00000 32 4PZ 0.00000 0.00459 0.00000 0.00000 0.00000 33 5XX -0.00044 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00044 0.00000 0.00000 0.00000 0.00000 35 5ZZ -0.00044 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 -0.00020 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 -0.00020 0.00000 38 5YZ 0.00000 0.00000 -0.00020 0.00000 0.00209 39 3 Cl 1S -0.14230 -0.14232 0.14232 0.14232 0.00044 40 2S 0.51134 0.51120 -0.51120 -0.51120 -0.00157 41 2PX 0.00081 0.00079 -0.00083 -0.00079 0.28726 42 2PY 0.00081 0.00079 -0.00079 -0.00083 0.28533 43 2PZ -0.00081 -0.00083 0.00079 0.00079 -0.28533 44 3S 0.03805 0.03758 -0.03758 -0.03758 0.00009 45 3PX 0.00029 0.00040 -0.00017 -0.00040 0.00885 46 3PY 0.00029 0.00040 -0.00040 -0.00017 0.00856 47 3PZ -0.00029 -0.00017 0.00040 0.00040 -0.00856 48 4S -0.01195 -0.00886 0.00886 0.00886 -0.00027 49 4PX -0.00137 -0.00107 0.00005 0.00107 -0.00287 50 4PY -0.00137 -0.00107 0.00107 0.00005 -0.00232 51 4PZ 0.00137 0.00005 -0.00107 -0.00107 0.00232 52 5XX -0.00784 -0.00807 0.00797 0.00807 0.00021 53 5YY -0.00784 -0.00807 0.00807 0.00797 0.00020 54 5ZZ -0.00784 -0.00797 0.00807 0.00807 0.00020 55 5XY 0.00000 0.00003 -0.00004 -0.00004 0.00017 56 5XZ 0.00000 -0.00004 0.00004 0.00003 -0.00017 57 5YZ 0.00000 -0.00004 0.00003 0.00004 -0.00023 58 4 Cl 1S -0.14230 0.14232 0.14232 -0.14232 0.00044 59 2S 0.51134 -0.51120 -0.51120 0.51120 -0.00157 60 2PX 0.00081 -0.00079 -0.00083 0.00079 0.28726 61 2PY -0.00081 0.00079 0.00079 -0.00083 -0.28533 62 2PZ 0.00081 -0.00083 -0.00079 0.00079 0.28533 63 3S 0.03805 -0.03758 -0.03758 0.03758 0.00009 64 3PX 0.00029 -0.00040 -0.00017 0.00040 0.00885 65 3PY -0.00029 0.00040 0.00040 -0.00017 -0.00856 66 3PZ 0.00029 -0.00017 -0.00040 0.00040 0.00856 67 4S -0.01195 0.00886 0.00886 -0.00886 -0.00027 68 4PX -0.00137 0.00107 0.00005 -0.00107 -0.00287 69 4PY 0.00137 -0.00107 -0.00107 0.00005 0.00232 70 4PZ -0.00137 0.00005 0.00107 -0.00107 -0.00232 71 5XX -0.00784 0.00807 0.00797 -0.00807 0.00021 72 5YY -0.00784 0.00807 0.00807 -0.00797 0.00020 73 5ZZ -0.00784 0.00797 0.00807 -0.00807 0.00020 74 5XY 0.00000 0.00003 0.00004 -0.00004 -0.00017 75 5XZ 0.00000 -0.00004 -0.00004 0.00003 0.00017 76 5YZ 0.00000 0.00004 0.00003 -0.00004 -0.00023 77 5 Cl 1S -0.14230 0.14232 -0.14232 0.14232 -0.00044 78 2S 0.51134 -0.51120 0.51120 -0.51120 0.00157 79 2PX -0.00081 0.00079 -0.00083 0.00079 0.28726 80 2PY 0.00081 -0.00079 0.00079 -0.00083 -0.28533 81 2PZ 0.00081 -0.00083 0.00079 -0.00079 -0.28533 82 3S 0.03805 -0.03758 0.03758 -0.03758 -0.00009 83 3PX -0.00029 0.00040 -0.00017 0.00040 0.00885 84 3PY 0.00029 -0.00040 0.00040 -0.00017 -0.00856 85 3PZ 0.00029 -0.00017 0.00040 -0.00040 -0.00856 86 4S -0.01195 0.00886 -0.00886 0.00886 0.00027 87 4PX 0.00137 -0.00107 0.00005 -0.00107 -0.00287 88 4PY -0.00137 0.00107 -0.00107 0.00005 0.00232 89 4PZ -0.00137 0.00005 -0.00107 0.00107 0.00232 90 5XX -0.00784 0.00807 -0.00797 0.00807 -0.00021 91 5YY -0.00784 0.00807 -0.00807 0.00797 -0.00020 92 5ZZ -0.00784 0.00797 -0.00807 0.00807 -0.00020 93 5XY 0.00000 0.00003 -0.00004 0.00004 0.00017 94 5XZ 0.00000 0.00004 -0.00004 0.00003 0.00017 95 5YZ 0.00000 -0.00004 0.00003 -0.00004 -0.00023 11 12 13 14 15 (T2)--O (T2)--O (A1)--O (T2)--O (T2)--O Eigenvalues -- -7.04252 -7.04252 -7.04249 -7.03851 -7.03851 1 1 Cl 1S -0.00044 -0.00044 -0.00044 0.00001 0.00001 2 2S 0.00157 0.00157 0.00155 0.00008 0.00008 3 2PX 0.28533 0.28533 0.28602 0.40357 -0.20321 4 2PY 0.28533 0.28726 0.28602 -0.20321 0.40357 5 2PZ 0.28726 0.28533 0.28602 -0.20321 -0.20321 6 3S -0.00009 -0.00009 -0.00024 0.00036 0.00036 7 3PX 0.00856 0.00856 0.00842 0.01203 -0.00592 8 3PY 0.00856 0.00885 0.00842 -0.00592 0.01203 9 3PZ 0.00885 0.00856 0.00842 -0.00592 -0.00592 10 4S 0.00027 0.00027 0.00165 -0.00252 -0.00252 11 4PX -0.00232 -0.00232 -0.00262 -0.00435 0.00228 12 4PY -0.00232 -0.00287 -0.00262 0.00228 -0.00435 13 4PZ -0.00287 -0.00232 -0.00262 0.00228 0.00228 14 5XX -0.00020 -0.00020 -0.00013 0.00012 0.00013 15 5YY -0.00020 -0.00021 -0.00013 0.00013 0.00012 16 5ZZ -0.00021 -0.00020 -0.00013 0.00013 0.00013 17 5XY -0.00023 -0.00017 -0.00013 0.00000 0.00000 18 5XZ -0.00017 -0.00023 -0.00013 0.00000 0.00001 19 5YZ -0.00017 -0.00017 -0.00013 0.00001 0.00000 20 2 Al 1S 0.00000 0.00000 -0.00008 0.00000 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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 2.11124 82 3S 0.00000 1.18105 83 3PX 0.00000 0.00000 0.94685 84 3PY 0.00000 0.00000 0.00000 0.94685 85 3PZ -0.10273 0.00000 0.00000 0.00000 0.94685 86 4S 0.00000 0.42646 0.00000 0.00000 0.00000 87 4PX 0.00000 0.00000 0.31308 0.00000 0.00000 88 4PY 0.00000 0.00000 0.00000 0.31308 0.00000 89 4PZ -0.01543 0.00000 0.00000 0.00000 0.31308 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 0.27162 88 4PY 0.00000 0.00000 0.27162 89 4PZ 0.00000 0.00000 0.00000 0.27162 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 Cl 1S 1.99864 2 2S 1.98825 3 2PX 1.99124 4 2PY 1.99124 5 2PZ 1.99124 6 3S 1.44297 7 3PX 1.21387 8 3PY 1.21387 9 3PZ 1.21387 10 4S 0.55741 11 4PX 0.60739 12 4PY 0.60739 13 4PZ 0.60739 14 5XX -0.01496 15 5YY -0.01496 16 5ZZ -0.01496 17 5XY 0.00203 18 5XZ 0.00203 19 5YZ 0.00203 20 2 Al 1S 1.99883 21 2S 1.99005 22 2PX 1.98803 23 2PY 1.98803 24 2PZ 1.98803 25 3S 0.83003 26 3PX 0.40401 27 3PY 0.40401 28 3PZ 0.40401 29 4S -0.04712 30 4PX 0.07564 31 4PY 0.07564 32 4PZ 0.07564 33 5XX 0.01046 34 5YY 0.01046 35 5ZZ 0.01046 36 5XY 0.08334 37 5XZ 0.08334 38 5YZ 0.08334 39 3 Cl 1S 1.99864 40 2S 1.98825 41 2PX 1.99124 42 2PY 1.99124 43 2PZ 1.99124 44 3S 1.44297 45 3PX 1.21387 46 3PY 1.21387 47 3PZ 1.21387 48 4S 0.55741 49 4PX 0.60739 50 4PY 0.60739 51 4PZ 0.60739 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 1.44297 64 3PX 1.21387 65 3PY 1.21387 66 3PZ 1.21387 67 4S 0.55741 68 4PX 0.60739 69 4PY 0.60739 70 4PZ 0.60739 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 1.44297 83 3PX 1.21387 84 3PY 1.21387 85 3PZ 1.21387 86 4S 0.55741 87 4PX 0.60739 88 4PY 0.60739 89 4PZ 0.60739 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 Cl 17.124743 0.335831 -0.024878 -0.024878 -0.024878 2 Al 0.335831 11.112913 0.335831 0.335831 0.335831 3 Cl -0.024878 0.335831 17.124743 -0.024878 -0.024878 4 Cl -0.024878 0.335831 -0.024878 17.124743 -0.024878 5 Cl -0.024878 0.335831 -0.024878 -0.024878 17.124743 Mulliken charges: 1 1 Cl -0.385941 2 Al 0.543763 3 Cl -0.385941 4 Cl -0.385941 5 Cl -0.385941 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.385941 2 Al 0.543763 3 Cl -0.385941 4 Cl -0.385941 5 Cl -0.385941 APT charges: 1 1 Cl -0.723481 2 Al 1.893922 3 Cl -0.723481 4 Cl -0.723481 5 Cl -0.723481 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.723481 2 Al 1.893922 3 Cl -0.723481 4 Cl -0.723481 5 Cl -0.723481 Electronic spatial extent (au): = 1320.3393 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= -75.9719 YY= -75.9719 ZZ= -75.9719 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= -12.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -608.0084 YYYY= -608.0084 ZZZZ= -608.0084 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -208.3909 XXZZ= -208.3909 YYZZ= -208.3909 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.729855027658D+02 E-N=-5.915301876584D+03 KE= 2.076975923191D+03 Symmetry A KE= 6.384501774766D+02 Symmetry B1 KE= 4.795085819049D+02 Symmetry B2 KE= 4.795085819049D+02 Symmetry B3 KE= 4.795085819049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.364389 136.906656 2 (T2)--O -101.364388 136.906919 3 (T2)--O -101.364388 136.906919 4 (T2)--O -101.364388 136.906919 5 (A1)--O -55.962311 79.150222 6 (A1)--O -9.282519 21.544708 7 (T2)--O -9.282503 21.544991 8 (T2)--O -9.282503 21.544991 9 (T2)--O -9.282503 21.544991 10 (T2)--O -7.042521 20.539021 11 (T2)--O -7.042521 20.539021 12 (T2)--O -7.042521 20.539021 13 (A1)--O -7.042488 20.544379 14 (T2)--O -7.038511 20.547051 15 (T2)--O -7.038511 20.547051 16 (T2)--O -7.038511 20.547051 17 (T1)--O -7.038498 20.549249 18 (T1)--O -7.038498 20.549249 19 (T1)--O -7.038498 20.549249 20 (E)--O -7.038471 20.554106 21 (E)--O -7.038471 20.554106 22 (A1)--O -4.038541 10.774647 23 (T2)--O -2.592071 9.812027 24 (T2)--O -2.592071 9.812027 25 (T2)--O -2.592071 9.812027 26 (A1)--O -0.656222 2.901416 27 (T2)--O -0.636110 3.136416 28 (T2)--O -0.636110 3.136416 29 (T2)--O -0.636110 3.136416 30 (A1)--O -0.288382 2.073570 31 (T2)--O -0.218275 2.124547 32 (T2)--O -0.218275 2.124547 33 (T2)--O -0.218275 2.124547 34 (E)--O -0.173217 2.110638 35 (E)--O -0.173217 2.110638 36 (T2)--O -0.166634 2.224365 37 (T2)--O -0.166634 2.224365 38 (T2)--O -0.166634 2.224365 39 (T1)--O -0.146363 2.369704 40 (T1)--O -0.146363 2.369704 41 (T1)--O -0.146363 2.369704 42 (A1)--V 0.165295 2.107837 43 (T2)--V 0.216456 1.181231 44 (T2)--V 0.216456 1.181231 45 (T2)--V 0.216456 1.181231 46 (A1)--V 0.258715 1.295590 47 (T2)--V 0.337578 1.584800 48 (T2)--V 0.337578 1.584800 49 (T2)--V 0.337578 1.584800 50 (T2)--V 0.508229 1.966127 51 (T2)--V 0.508229 1.966127 52 (T2)--V 0.508229 1.966127 53 (E)--V 0.534707 2.291966 54 (E)--V 0.534707 2.291966 55 (A1)--V 0.561258 2.664080 56 (E)--V 0.613094 1.884363 57 (E)--V 0.613094 1.884363 58 (T2)--V 0.650741 2.197001 59 (T2)--V 0.650741 2.197001 60 (T2)--V 0.650741 2.197001 61 (T1)--V 0.684026 2.859704 62 (T1)--V 0.684026 2.859704 63 (T1)--V 0.684026 2.859704 64 (T2)--V 0.776397 2.624565 65 (T2)--V 0.776397 2.624565 66 (T2)--V 0.776397 2.624565 67 (T2)--V 0.816664 3.101919 68 (T2)--V 0.816664 3.101919 69 (T2)--V 0.816664 3.101919 70 (A1)--V 0.861322 2.357488 71 (T1)--V 1.026885 2.645678 72 (T1)--V 1.026885 2.645678 73 (T1)--V 1.026885 2.645678 74 (E)--V 1.040697 2.627252 75 (E)--V 1.040697 2.627252 76 (T1)--V 1.041043 2.629385 77 (T1)--V 1.041043 2.629385 78 (T1)--V 1.041043 2.629385 79 (T2)--V 1.044759 2.652358 80 (T2)--V 1.044759 2.652358 81 (T2)--V 1.044759 2.652358 82 (T2)--V 1.146398 2.758258 83 (T2)--V 1.146398 2.758258 84 (T2)--V 1.146398 2.758258 85 (E)--V 1.183269 2.650922 86 (E)--V 1.183269 2.650922 87 (A1)--V 1.244365 3.239929 88 (T2)--V 1.426259 3.071515 89 (T2)--V 1.426259 3.071515 90 (T2)--V 1.426259 3.071515 91 (A1)--V 2.268476 6.197436 92 (T2)--V 4.426980 14.889781 93 (T2)--V 4.426980 14.889781 94 (T2)--V 4.426980 14.889781 95 (A1)--V 4.475967 14.845550 Total kinetic energy from orbitals= 2.076975923191D+03 Exact polarizability: 58.241 0.000 58.241 0.000 0.000 58.241 Approx polarizability: 76.476 0.000 76.476 0.000 0.000 76.476 ******************************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: HB915_alcl4-_ optf_pop 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 Cl 1 S Cor( 1S) 2.00000 -100.26941 2 Cl 1 S Cor( 2S) 1.99983 -10.06455 3 Cl 1 S Val( 3S) 1.90344 -0.88186 4 Cl 1 S Ryd( 4S) 0.00049 0.79148 5 Cl 1 S Ryd( 5S) 0.00001 4.42538 6 Cl 1 px Cor( 2p) 1.99998 -7.03514 7 Cl 1 px Val( 3p) 1.89786 -0.16773 8 Cl 1 px Ryd( 4p) 0.00046 0.67406 9 Cl 1 py Cor( 2p) 1.99998 -7.03514 10 Cl 1 py Val( 3p) 1.89786 -0.16773 11 Cl 1 py Ryd( 4p) 0.00046 0.67406 12 Cl 1 pz Cor( 2p) 1.99998 -7.03514 13 Cl 1 pz Val( 3p) 1.89786 -0.16773 14 Cl 1 pz Ryd( 4p) 0.00046 0.67406 15 Cl 1 dxy Ryd( 3d) 0.00134 1.09143 16 Cl 1 dxz Ryd( 3d) 0.00134 1.09143 17 Cl 1 dyz Ryd( 3d) 0.00134 1.09143 18 Cl 1 dx2y2 Ryd( 3d) 0.00056 1.04948 19 Cl 1 dz2 Ryd( 3d) 0.00056 1.04948 20 Al 2 S Cor( 1S) 2.00000 -52.46186 21 Al 2 S Cor( 2S) 1.99995 -7.50501 22 Al 2 S Val( 3S) 0.57330 0.00687 23 Al 2 S Ryd( 4S) 0.00066 0.33788 24 Al 2 S Ryd( 5S) 0.00001 2.12796 25 Al 2 px Cor( 2p) 2.00000 -2.58906 26 Al 2 px Val( 3p) 0.31373 0.16898 27 Al 2 px Ryd( 4p) 0.00599 0.32699 28 Al 2 py Cor( 2p) 2.00000 -2.58906 29 Al 2 py Val( 3p) 0.31373 0.16898 30 Al 2 py Ryd( 4p) 0.00599 0.32699 31 Al 2 pz Cor( 2p) 2.00000 -2.58906 32 Al 2 pz Val( 3p) 0.31373 0.16898 33 Al 2 pz Ryd( 4p) 0.00599 0.32699 34 Al 2 dxy Ryd( 3d) 0.01211 0.83721 35 Al 2 dxz Ryd( 3d) 0.01211 0.83721 36 Al 2 dyz Ryd( 3d) 0.01211 0.83721 37 Al 2 dx2y2 Ryd( 3d) 0.00769 0.68034 38 Al 2 dz2 Ryd( 3d) 0.00769 0.68034 39 Cl 3 S Cor( 1S) 2.00000 -100.26941 40 Cl 3 S Cor( 2S) 1.99983 -10.06455 41 Cl 3 S Val( 3S) 1.90344 -0.88186 42 Cl 3 S Ryd( 4S) 0.00049 0.79148 43 Cl 3 S Ryd( 5S) 0.00001 4.42538 44 Cl 3 px Cor( 2p) 1.99998 -7.03514 45 Cl 3 px Val( 3p) 1.89786 -0.16773 46 Cl 3 px Ryd( 4p) 0.00046 0.67406 47 Cl 3 py Cor( 2p) 1.99998 -7.03514 48 Cl 3 py Val( 3p) 1.89786 -0.16773 49 Cl 3 py Ryd( 4p) 0.00046 0.67406 50 Cl 3 pz Cor( 2p) 1.99998 -7.03514 51 Cl 3 pz Val( 3p) 1.89786 -0.16773 52 Cl 3 pz Ryd( 4p) 0.00046 0.67406 53 Cl 3 dxy Ryd( 3d) 0.00134 1.09143 54 Cl 3 dxz Ryd( 3d) 0.00134 1.09143 55 Cl 3 dyz Ryd( 3d) 0.00134 1.09143 56 Cl 3 dx2y2 Ryd( 3d) 0.00056 1.04948 57 Cl 3 dz2 Ryd( 3d) 0.00056 1.04948 58 Cl 4 S Cor( 1S) 2.00000 -100.26941 59 Cl 4 S Cor( 2S) 1.99983 -10.06455 60 Cl 4 S Val( 3S) 1.90344 -0.88186 61 Cl 4 S Ryd( 4S) 0.00049 0.79148 62 Cl 4 S Ryd( 5S) 0.00001 4.42538 63 Cl 4 px Cor( 2p) 1.99998 -7.03514 64 Cl 4 px Val( 3p) 1.89786 -0.16773 65 Cl 4 px Ryd( 4p) 0.00046 0.67406 66 Cl 4 py Cor( 2p) 1.99998 -7.03514 67 Cl 4 py Val( 3p) 1.89786 -0.16773 68 Cl 4 py Ryd( 4p) 0.00046 0.67406 69 Cl 4 pz Cor( 2p) 1.99998 -7.03514 70 Cl 4 pz Val( 3p) 1.89786 -0.16773 71 Cl 4 pz Ryd( 4p) 0.00046 0.67406 72 Cl 4 dxy Ryd( 3d) 0.00134 1.09143 73 Cl 4 dxz Ryd( 3d) 0.00134 1.09143 74 Cl 4 dyz Ryd( 3d) 0.00134 1.09143 75 Cl 4 dx2y2 Ryd( 3d) 0.00056 1.04948 76 Cl 4 dz2 Ryd( 3d) 0.00056 1.04948 77 Cl 5 S Cor( 1S) 2.00000 -100.26941 78 Cl 5 S Cor( 2S) 1.99983 -10.06455 79 Cl 5 S Val( 3S) 1.90344 -0.88186 80 Cl 5 S Ryd( 4S) 0.00049 0.79148 81 Cl 5 S Ryd( 5S) 0.00001 4.42538 82 Cl 5 px Cor( 2p) 1.99998 -7.03514 83 Cl 5 px Val( 3p) 1.89786 -0.16773 84 Cl 5 px Ryd( 4p) 0.00046 0.67406 85 Cl 5 py Cor( 2p) 1.99998 -7.03514 86 Cl 5 py Val( 3p) 1.89786 -0.16773 87 Cl 5 py Ryd( 4p) 0.00046 0.67406 88 Cl 5 pz Cor( 2p) 1.99998 -7.03514 89 Cl 5 pz Val( 3p) 1.89786 -0.16773 90 Cl 5 pz Ryd( 4p) 0.00046 0.67406 91 Cl 5 dxy Ryd( 3d) 0.00134 1.09143 92 Cl 5 dxz Ryd( 3d) 0.00134 1.09143 93 Cl 5 dyz Ryd( 3d) 0.00134 1.09143 94 Cl 5 dx2y2 Ryd( 3d) 0.00056 1.04948 95 Cl 5 dz2 Ryd( 3d) 0.00056 1.04948 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.60381 9.99977 7.59704 0.00700 17.60381 Al 2 1.41523 9.99995 1.51448 0.07034 11.58477 Cl 3 -0.60381 9.99977 7.59704 0.00700 17.60381 Cl 4 -0.60381 9.99977 7.59704 0.00700 17.60381 Cl 5 -0.60381 9.99977 7.59704 0.00700 17.60381 ======================================================================= * Total * -1.00000 49.99901 31.90264 0.09835 82.00000 Natural Population -------------------------------------------------------- Core 49.99901 ( 99.9980% of 50) Valence 31.90264 ( 99.6957% of 32) Natural Minimal Basis 81.90165 ( 99.8801% of 82) Natural Rydberg Basis 0.09835 ( 0.1199% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 5.69)3d( 0.01) Al 2 [core]3S( 0.57)3p( 0.94)3d( 0.05)4p( 0.02) 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 81.53076 0.46924 25 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99901 ( 99.998% of 50) Valence Lewis 31.53176 ( 98.537% of 32) ================== ============================ Total Lewis 81.53076 ( 99.428% of 82) ----------------------------------------------------- Valence non-Lewis 0.38181 ( 0.466% of 82) Rydberg non-Lewis 0.08743 ( 0.107% of 82) ================== ============================ Total non-Lewis 0.46924 ( 0.572% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98210) BD ( 1)Cl 1 -Al 2 ( 85.16%) 0.9228*Cl 1 s( 29.84%)p 2.34( 69.97%)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 ( 14.84%) 0.3852*Al 2 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 -0.0352 0.0000 0.4894 -0.0352 0.0000 0.4894 -0.0352 0.0962 0.0962 0.0962 0.0000 0.0000 2. (1.98210) BD ( 1)Al 2 -Cl 3 ( 14.84%) 0.3852*Al 2 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 0.0352 0.0000 -0.4894 0.0352 0.0000 0.4894 -0.0352 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 3 s( 29.84%)p 2.34( 69.97%)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. (1.98210) BD ( 1)Al 2 -Cl 4 ( 14.84%) 0.3852*Al 2 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 0.0352 0.0000 0.4894 -0.0352 0.0000 -0.4894 0.0352 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 4 s( 29.84%)p 2.34( 69.97%)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. (1.98210) BD ( 1)Al 2 -Cl 5 ( 14.84%) 0.3852*Al 2 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 -0.0352 0.0000 -0.4894 0.0352 0.0000 -0.4894 0.0352 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 85.16%) 0.9228*Cl 5 s( 29.84%)p 2.34( 69.97%)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)Cl 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. (1.99983) CR ( 2)Cl 1 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 7. (1.99998) CR ( 3)Cl 1 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 8. (1.99998) CR ( 4)Cl 1 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 9. (1.99998) CR ( 5)Cl 1 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 10. (2.00000) CR ( 1)Al 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. (1.99995) CR ( 2)Al 2 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 12. (2.00000) CR ( 3)Al 2 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 13. (2.00000) CR ( 4)Al 2 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 14. (2.00000) CR ( 5)Al 2 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 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 1 s( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 0.0001 0.3154 -0.0033 0.0001 0.3154 -0.0033 0.0001 0.3154 -0.0033 -0.0064 -0.0064 -0.0064 0.0000 0.0000 31. (1.95554) LP ( 2)Cl 1 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 1 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 -0.0034 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( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 -0.0001 -0.3154 0.0033 -0.0001 -0.3154 0.0033 0.0001 0.3154 -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 0.0034 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( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 -0.0001 -0.3154 0.0033 0.0001 0.3154 -0.0033 -0.0001 -0.3154 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 -0.0034 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( 70.14%)p 0.43( 29.85%)d 0.00( 0.01%) 0.0000 -0.0003 0.8375 -0.0039 0.0007 0.0001 0.3154 -0.0033 -0.0001 -0.3154 0.0033 -0.0001 -0.3154 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 0.0034 0.0000 -0.4179 -0.0036 0.0000 0.8162 0.0071 0.0085 -0.0044 0.0042 0.0002 0.0157 42. (0.00055) RY*( 1)Cl 1 s( 67.14%)p 0.48( 32.01%)d 0.01( 0.84%) 0.0000 0.0000 0.0022 0.8179 0.0504 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 43. (0.00015) RY*( 2)Cl 1 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 -0.0268 0.0000 0.0078 -0.0272 0.0000 -0.0154 0.0540 0.5939 -0.2993 -0.2946 -0.0032 -0.6828 44. (0.00015) RY*( 3)Cl 1 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 -0.0469 0.0000 -0.0133 0.0466 0.0000 -0.0001 0.0002 0.0027 0.5129 -0.5157 0.6828 -0.0032 45. (0.00009) RY*( 4)Cl 1 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 46. (0.00009) RY*( 5)Cl 1 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 47. (0.00005) RY*( 6)Cl 1 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 48. (0.00001) RY*( 7)Cl 1 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 49. (0.00000) RY*( 8)Cl 1 s( 99.70%)p 0.00( 0.26%)d 0.00( 0.04%) 50. (0.00001) RY*( 9)Cl 1 s( 3.94%)p 3.21( 12.67%)d21.15( 83.39%) 51. (0.00001) RY*(10)Cl 1 s( 4.44%)p 2.95( 13.09%)d18.59( 82.47%) 52. (0.02078) RY*( 1)Al 2 s( 0.00%)p 1.00( 33.92%)d 1.95( 66.08%) 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 -0.5473 0.8129 0.0000 0.0000 0.0000 0.0000 53. (0.02078) RY*( 2)Al 2 s( 0.00%)p 1.00( 33.92%)d 1.95( 66.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5473 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 0.0000 54. (0.02078) RY*( 3)Al 2 s( 0.00%)p 1.00( 33.92%)d 1.95( 66.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1992 -0.5473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8129 0.0000 0.0000 55. (0.00769) RY*( 4)Al 2 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 56. (0.00769) RY*( 5)Al 2 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 57. (0.00153) RY*( 6)Al 2 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 0.5497 0.0000 0.0000 0.0000 0.0000 58. (0.00153) RY*( 7)Al 2 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 0.5497 0.0000 0.0000 59. (0.00153) RY*( 8)Al 2 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 0.5497 0.0000 0.0000 0.0000 60. (0.00067) RY*( 9)Al 2 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 61. (0.00001) RY*(10)Al 2 s(100.00%) 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 0.0504 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 0.0268 0.0000 -0.0078 0.0272 0.0000 -0.0154 0.0540 0.5939 0.2993 0.2946 -0.0032 -0.6828 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 0.0469 0.0000 0.0133 -0.0466 0.0000 -0.0001 0.0002 0.0027 -0.5129 0.5157 0.6828 -0.0032 65. (0.00009) RY*( 4)Cl 3 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 66. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 67. (0.00005) RY*( 6)Cl 3 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 68. (0.00001) RY*( 7)Cl 3 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 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( 13.09%)d18.59( 82.47%) 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 0.0504 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 -0.0268 0.0000 -0.0078 0.0272 0.0000 -0.0154 0.0540 0.5939 0.2993 -0.2946 0.0032 0.6828 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 0.0469 0.0000 -0.0133 0.0466 0.0000 0.0001 -0.0002 -0.0027 0.5129 0.5157 0.6828 -0.0032 75. (0.00009) RY*( 4)Cl 4 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 76. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 77. (0.00005) RY*( 6)Cl 4 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 78. (0.00001) RY*( 7)Cl 4 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 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( 13.09%)d18.59( 82.47%) 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 0.0504 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 0.0268 0.0000 0.0078 -0.0272 0.0000 -0.0154 0.0540 0.5939 -0.2993 0.2946 0.0032 0.6828 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 -0.0469 0.0000 0.0133 -0.0466 0.0000 0.0001 -0.0002 -0.0027 -0.5129 -0.5157 0.6828 -0.0032 85. (0.00009) RY*( 4)Cl 5 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 86. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.36%)d 0.11( 9.64%) 87. (0.00005) RY*( 6)Cl 5 s( 14.29%)p 2.95( 42.10%)d 3.05( 43.60%) 88. (0.00001) RY*( 7)Cl 5 s( 10.51%)p 1.75( 18.43%)d 6.76( 71.06%) 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( 13.09%)d18.59( 82.47%) 92. (0.09545) BD*( 1)Cl 1 -Al 2 ( 14.84%) 0.3852*Cl 1 s( 29.84%)p 2.34( 69.97%)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 ( 85.16%) -0.9228*Al 2 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 0.0352 0.0000 -0.4894 0.0352 0.0000 -0.4894 0.0352 -0.0962 -0.0962 -0.0962 0.0000 0.0000 93. (0.09545) BD*( 1)Al 2 -Cl 3 ( 85.16%) 0.9228*Al 2 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 0.0352 0.0000 -0.4894 0.0352 0.0000 0.4894 -0.0352 0.0962 -0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3852*Cl 3 s( 29.84%)p 2.34( 69.97%)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 2 -Cl 4 ( 85.16%) 0.9228*Al 2 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 0.0352 0.0000 0.4894 -0.0352 0.0000 -0.4894 0.0352 -0.0962 0.0962 -0.0962 0.0000 0.0000 ( 14.84%) -0.3852*Cl 4 s( 29.84%)p 2.34( 69.97%)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 2 -Cl 5 ( 85.16%) 0.9228*Al 2 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 -0.0352 0.0000 -0.4894 0.0352 0.0000 -0.4894 0.0352 -0.0962 -0.0962 0.0962 0.0000 0.0000 ( 14.84%) -0.3852*Cl 5 s( 29.84%)p 2.34( 69.97%)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 1 -- -- 54.7 45.0 -- -- -- -- 31. LP ( 2)Cl 1 -- -- 89.4 135.5 -- -- -- -- 32. LP ( 3)Cl 1 -- -- 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)Cl 1 -Al 2 / 93. BD*( 1)Al 2 -Cl 3 1.37 0.80 0.030 1. BD ( 1)Cl 1 -Al 2 / 94. BD*( 1)Al 2 -Cl 4 1.37 0.80 0.030 1. BD ( 1)Cl 1 -Al 2 / 95. BD*( 1)Al 2 -Cl 5 1.37 0.80 0.030 2. BD ( 1)Al 2 -Cl 3 / 92. BD*( 1)Cl 1 -Al 2 1.37 0.80 0.030 2. BD ( 1)Al 2 -Cl 3 / 94. BD*( 1)Al 2 -Cl 4 1.37 0.80 0.030 2. BD ( 1)Al 2 -Cl 3 / 95. BD*( 1)Al 2 -Cl 5 1.37 0.80 0.030 3. BD ( 1)Al 2 -Cl 4 / 92. BD*( 1)Cl 1 -Al 2 1.37 0.80 0.030 3. BD ( 1)Al 2 -Cl 4 / 93. BD*( 1)Al 2 -Cl 3 1.37 0.80 0.030 3. BD ( 1)Al 2 -Cl 4 / 95. BD*( 1)Al 2 -Cl 5 1.37 0.80 0.030 4. BD ( 1)Al 2 -Cl 5 / 92. BD*( 1)Cl 1 -Al 2 1.37 0.80 0.030 4. BD ( 1)Al 2 -Cl 5 / 93. BD*( 1)Al 2 -Cl 3 1.37 0.80 0.030 4. BD ( 1)Al 2 -Cl 5 / 94. BD*( 1)Al 2 -Cl 4 1.37 0.80 0.030 6. CR ( 2)Cl 1 / 52. RY*( 1)Al 2 0.62 10.72 0.073 6. CR ( 2)Cl 1 / 53. RY*( 2)Al 2 0.62 10.72 0.073 6. CR ( 2)Cl 1 / 54. RY*( 3)Al 2 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 52. RY*( 1)Al 2 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 53. RY*( 2)Al 2 0.62 10.72 0.073 16. CR ( 2)Cl 3 / 54. RY*( 3)Al 2 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 52. RY*( 1)Al 2 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 53. RY*( 2)Al 2 0.62 10.72 0.073 21. CR ( 2)Cl 4 / 54. RY*( 3)Al 2 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 52. RY*( 1)Al 2 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 53. RY*( 2)Al 2 0.62 10.72 0.073 26. CR ( 2)Cl 5 / 54. RY*( 3)Al 2 0.62 10.72 0.073 30. LP ( 1)Cl 1 / 52. RY*( 1)Al 2 0.76 1.33 0.028 30. LP ( 1)Cl 1 / 53. RY*( 2)Al 2 0.76 1.33 0.028 30. LP ( 1)Cl 1 / 54. RY*( 3)Al 2 0.76 1.33 0.028 31. LP ( 2)Cl 1 / 55. RY*( 4)Al 2 0.95 0.84 0.025 31. LP ( 2)Cl 1 / 94. BD*( 1)Al 2 -Cl 4 4.34 0.45 0.040 31. LP ( 2)Cl 1 / 95. BD*( 1)Al 2 -Cl 5 4.48 0.45 0.041 32. LP ( 3)Cl 1 / 56. RY*( 5)Al 2 0.95 0.84 0.025 32. LP ( 3)Cl 1 / 93. BD*( 1)Al 2 -Cl 3 5.88 0.45 0.047 32. LP ( 3)Cl 1 / 94. BD*( 1)Al 2 -Cl 4 1.54 0.45 0.024 32. LP ( 3)Cl 1 / 95. BD*( 1)Al 2 -Cl 5 1.40 0.45 0.023 33. LP ( 1)Cl 3 / 52. RY*( 1)Al 2 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 53. RY*( 2)Al 2 0.76 1.33 0.028 33. LP ( 1)Cl 3 / 54. RY*( 3)Al 2 0.76 1.33 0.028 34. LP ( 2)Cl 3 / 55. RY*( 4)Al 2 0.95 0.84 0.025 34. LP ( 2)Cl 3 / 94. BD*( 1)Al 2 -Cl 4 4.48 0.45 0.041 34. LP ( 2)Cl 3 / 95. BD*( 1)Al 2 -Cl 5 4.34 0.45 0.040 35. LP ( 3)Cl 3 / 56. RY*( 5)Al 2 0.95 0.84 0.025 35. LP ( 3)Cl 3 / 92. BD*( 1)Cl 1 -Al 2 5.88 0.45 0.047 35. LP ( 3)Cl 3 / 94. BD*( 1)Al 2 -Cl 4 1.40 0.45 0.023 35. LP ( 3)Cl 3 / 95. BD*( 1)Al 2 -Cl 5 1.54 0.45 0.024 36. LP ( 1)Cl 4 / 52. RY*( 1)Al 2 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 53. RY*( 2)Al 2 0.76 1.33 0.028 36. LP ( 1)Cl 4 / 54. RY*( 3)Al 2 0.76 1.33 0.028 37. LP ( 2)Cl 4 / 55. RY*( 4)Al 2 0.95 0.84 0.025 37. LP ( 2)Cl 4 / 92. BD*( 1)Cl 1 -Al 2 4.34 0.45 0.040 37. LP ( 2)Cl 4 / 93. BD*( 1)Al 2 -Cl 3 4.48 0.45 0.041 38. LP ( 3)Cl 4 / 56. RY*( 5)Al 2 0.95 0.84 0.025 38. LP ( 3)Cl 4 / 92. BD*( 1)Cl 1 -Al 2 1.54 0.45 0.024 38. LP ( 3)Cl 4 / 93. BD*( 1)Al 2 -Cl 3 1.40 0.45 0.023 38. LP ( 3)Cl 4 / 95. BD*( 1)Al 2 -Cl 5 5.88 0.45 0.047 39. LP ( 1)Cl 5 / 52. RY*( 1)Al 2 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 53. RY*( 2)Al 2 0.76 1.33 0.028 39. LP ( 1)Cl 5 / 54. RY*( 3)Al 2 0.76 1.33 0.028 40. LP ( 2)Cl 5 / 55. RY*( 4)Al 2 0.95 0.84 0.025 40. LP ( 2)Cl 5 / 92. BD*( 1)Cl 1 -Al 2 4.48 0.45 0.041 40. LP ( 2)Cl 5 / 93. BD*( 1)Al 2 -Cl 3 4.34 0.45 0.040 41. LP ( 3)Cl 5 / 56. RY*( 5)Al 2 0.95 0.84 0.025 41. LP ( 3)Cl 5 / 92. BD*( 1)Cl 1 -Al 2 1.40 0.45 0.023 41. LP ( 3)Cl 5 / 93. BD*( 1)Al 2 -Cl 3 1.54 0.45 0.024 41. LP ( 3)Cl 5 / 94. BD*( 1)Al 2 -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)Cl 1 -Al 2 1.98210 -0.50502 93(g),94(g),95(g) 2. BD ( 1)Al 2 -Cl 3 1.98210 -0.50502 92(g),94(g),95(g) 3. BD ( 1)Al 2 -Cl 4 1.98210 -0.50502 92(g),93(g),95(g) 4. BD ( 1)Al 2 -Cl 5 1.98210 -0.50502 92(g),93(g),94(g) 5. CR ( 1)Cl 1 2.00000 -100.26942 6. CR ( 2)Cl 1 1.99983 -10.06534 52(v),53(v),54(v) 7. CR ( 3)Cl 1 1.99998 -7.03514 8. CR ( 4)Cl 1 1.99998 -7.03514 9. CR ( 5)Cl 1 1.99998 -7.03514 10. CR ( 1)Al 2 2.00000 -52.46186 11. CR ( 2)Al 2 1.99995 -7.50500 12. CR ( 3)Al 2 2.00000 -2.58906 13. CR ( 4)Al 2 2.00000 -2.58906 14. CR ( 5)Al 2 2.00000 -2.58906 15. CR ( 1)Cl 3 2.00000 -100.26942 16. CR ( 2)Cl 3 1.99983 -10.06534 52(v),53(v),54(v) 17. CR ( 3)Cl 3 1.99998 -7.03514 18. CR ( 4)Cl 3 1.99998 -7.03514 19. CR ( 5)Cl 3 1.99998 -7.03514 20. CR ( 1)Cl 4 2.00000 -100.26942 21. CR ( 2)Cl 4 1.99983 -10.06534 52(v),53(v),54(v) 22. CR ( 3)Cl 4 1.99998 -7.03514 23. CR ( 4)Cl 4 1.99998 -7.03514 24. CR ( 5)Cl 4 1.99998 -7.03514 25. CR ( 1)Cl 5 2.00000 -100.26942 26. CR ( 2)Cl 5 1.99983 -10.06534 52(v),53(v),54(v) 27. CR ( 3)Cl 5 1.99998 -7.03514 28. CR ( 4)Cl 5 1.99998 -7.03514 29. CR ( 5)Cl 5 1.99998 -7.03514 30. LP ( 1)Cl 1 1.98975 -0.68194 52(v),53(v),54(v) 31. LP ( 2)Cl 1 1.95554 -0.15896 95(v),94(v),55(v) 32. LP ( 3)Cl 1 1.95554 -0.15896 93(v),94(v),95(v),56(v) 33. LP ( 1)Cl 3 1.98975 -0.68194 52(v),53(v),54(v) 34. LP ( 2)Cl 3 1.95554 -0.15896 94(v),95(v),55(v) 35. LP ( 3)Cl 3 1.95554 -0.15896 92(v),95(v),94(v),56(v) 36. LP ( 1)Cl 4 1.98975 -0.68194 52(v),53(v),54(v) 37. LP ( 2)Cl 4 1.95554 -0.15896 93(v),92(v),55(v) 38. LP ( 3)Cl 4 1.95554 -0.15896 95(v),92(v),93(v),56(v) 39. LP ( 1)Cl 5 1.98975 -0.68194 52(v),53(v),54(v) 40. LP ( 2)Cl 5 1.95554 -0.15896 92(v),93(v),55(v) 41. LP ( 3)Cl 5 1.95554 -0.15896 94(v),93(v),92(v),56(v) 42. RY*( 1)Cl 1 0.00055 0.88022 43. RY*( 2)Cl 1 0.00015 1.05789 44. RY*( 3)Cl 1 0.00015 1.05789 45. RY*( 4)Cl 1 0.00009 0.70228 46. RY*( 5)Cl 1 0.00009 0.70228 47. RY*( 6)Cl 1 0.00005 0.79020 48. RY*( 7)Cl 1 0.00001 0.98919 49. RY*( 8)Cl 1 0.00000 4.42246 50. RY*( 9)Cl 1 0.00001 1.00461 51. RY*( 10)Cl 1 0.00001 1.00304 52. RY*( 1)Al 2 0.02078 0.65074 53. RY*( 2)Al 2 0.02078 0.65074 54. RY*( 3)Al 2 0.02078 0.65074 55. RY*( 4)Al 2 0.00769 0.68034 56. RY*( 5)Al 2 0.00769 0.68034 57. RY*( 6)Al 2 0.00153 0.45741 58. RY*( 7)Al 2 0.00153 0.45741 59. RY*( 8)Al 2 0.00153 0.45741 60. RY*( 9)Al 2 0.00067 0.33836 61. RY*( 10)Al 2 0.00001 2.12766 62. RY*( 1)Cl 3 0.00055 0.88022 63. RY*( 2)Cl 3 0.00015 1.05789 64. RY*( 3)Cl 3 0.00015 1.05789 65. RY*( 4)Cl 3 0.00009 0.70228 66. RY*( 5)Cl 3 0.00009 0.70228 67. RY*( 6)Cl 3 0.00005 0.79020 68. RY*( 7)Cl 3 0.00001 0.98919 69. RY*( 8)Cl 3 0.00000 4.42246 70. RY*( 9)Cl 3 0.00001 1.00461 71. RY*( 10)Cl 3 0.00001 1.00304 72. RY*( 1)Cl 4 0.00055 0.88022 73. RY*( 2)Cl 4 0.00015 1.05789 74. RY*( 3)Cl 4 0.00015 1.05789 75. RY*( 4)Cl 4 0.00009 0.70228 76. RY*( 5)Cl 4 0.00009 0.70228 77. RY*( 6)Cl 4 0.00005 0.79020 78. RY*( 7)Cl 4 0.00001 0.98919 79. RY*( 8)Cl 4 0.00000 4.42246 80. RY*( 9)Cl 4 0.00001 1.00461 81. RY*( 10)Cl 4 0.00001 1.00304 82. RY*( 1)Cl 5 0.00055 0.88022 83. RY*( 2)Cl 5 0.00015 1.05789 84. RY*( 3)Cl 5 0.00015 1.05789 85. RY*( 4)Cl 5 0.00009 0.70228 86. RY*( 5)Cl 5 0.00009 0.70228 87. RY*( 6)Cl 5 0.00005 0.79020 88. RY*( 7)Cl 5 0.00001 0.98919 89. RY*( 8)Cl 5 0.00000 4.42246 90. RY*( 9)Cl 5 0.00001 1.00461 91. RY*( 10)Cl 5 0.00001 1.00304 92. BD*( 1)Cl 1 -Al 2 0.09545 0.29330 93. BD*( 1)Al 2 -Cl 3 0.09545 0.29330 94. BD*( 1)Al 2 -Cl 4 0.09545 0.29330 95. BD*( 1)Al 2 -Cl 5 0.09545 0.29330 ------------------------------- Total Lewis 81.53076 ( 99.4278%) Valence non-Lewis 0.38181 ( 0.4656%) Rydberg non-Lewis 0.08743 ( 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 --- -4.2296 -4.2296 -4.2296 0.0056 0.0061 0.0065 Low frequencies --- 113.1448 113.1448 176.1085 Diagonal vibrational polarizability: 26.9863702 26.9863702 26.9863702 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 -- 113.1448 113.1448 176.1085 Red. masses -- 34.9689 34.9689 33.4645 Frc consts -- 0.2638 0.2638 0.6115 IR Inten -- 0.0000 0.0000 7.2569 Atom AN X Y Z X Y Z X Y Z 1 17 -0.26 0.40 -0.14 -0.31 -0.07 0.38 0.22 0.34 0.35 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.20 0.19 3 17 0.26 -0.40 -0.14 0.31 0.07 0.38 -0.06 0.07 -0.42 4 17 0.26 0.40 0.14 0.31 -0.07 -0.38 -0.07 -0.42 0.06 5 17 -0.26 -0.40 0.14 -0.31 0.07 -0.38 -0.35 -0.14 -0.13 4 5 6 T2 T2 A1 Frequencies -- 176.1085 176.1085 332.9242 Red. masses -- 33.4645 33.4645 34.9689 Frc consts -- 0.6115 0.6115 2.2836 IR Inten -- 7.2569 7.2569 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.38 0.02 -0.15 0.12 -0.30 0.24 -0.29 -0.29 -0.29 2 13 -0.26 0.13 0.32 -0.09 0.36 -0.22 0.00 0.00 0.00 3 17 -0.09 -0.44 0.03 0.44 0.02 -0.15 0.29 0.29 -0.29 4 17 0.19 -0.07 -0.34 -0.40 0.16 -0.28 0.29 -0.29 0.29 5 17 -0.28 0.39 0.22 -0.08 -0.16 0.37 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 492.1733 492.1733 492.1733 Red. masses -- 29.0631 29.0631 29.0631 Frc consts -- 4.1479 4.1479 4.1479 IR Inten -- 186.2319 186.2319 186.2319 Atom AN X Y Z X Y Z X Y Z 1 17 -0.25 -0.25 -0.25 0.00 0.02 -0.02 -0.03 0.00 0.00 2 13 0.47 0.51 0.51 0.01 -0.61 0.60 0.72 -0.32 -0.34 3 17 -0.09 -0.09 0.06 0.19 0.21 -0.21 -0.14 -0.11 0.13 4 17 -0.09 0.06 -0.09 -0.20 0.22 -0.22 -0.14 0.12 -0.10 5 17 0.07 -0.10 -0.10 0.00 0.02 -0.02 -0.24 0.23 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 13 and mass 26.98154 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 -- 1578.246641578.246641578.24664 X 0.78329 -0.62163 -0.00573 Y 0.60599 0.76146 0.23010 Z -0.13868 -0.18370 0.97315 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05488 0.05488 0.05488 Rotational constants (GHZ): 1.14351 1.14351 1.14351 Zero-point vibrational energy 15336.5 (Joules/Mol) 3.66551 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.79 162.79 253.38 253.38 253.38 (Kelvin) 479.00 708.13 708.13 708.13 Zero-point correction= 0.005841 (Hartree/Particle) Thermal correction to Energy= 0.012961 Thermal correction to Enthalpy= 0.013905 Thermal correction to Gibbs Free Energy= -0.025472 Sum of electronic and zero-point Energies= -2083.610572 Sum of electronic and thermal Energies= -2083.603452 Sum of electronic and thermal Enthalpies= -2083.602508 Sum of electronic and thermal Free Energies= -2083.641885 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.133 20.866 82.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.244 Rotational 0.889 2.981 24.816 Vibrational 6.356 14.904 16.816 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 1.246 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 0.520100D+12 11.716087 26.977288 Total V=0 0.252883D+15 14.402919 33.163947 Vib (Bot) 0.103798D+00 -0.983812 -2.265311 Vib (Bot) 1 0.180895D+01 0.257426 0.592745 Vib (Bot) 2 0.180895D+01 0.257426 0.592745 Vib (Bot) 3 0.114201D+01 0.057670 0.132790 Vib (Bot) 4 0.114201D+01 0.057670 0.132790 Vib (Bot) 5 0.114201D+01 0.057670 0.132790 Vib (Bot) 6 0.560216D+00 -0.251645 -0.579434 Vib (Bot) 7 0.336246D+00 -0.473343 -1.089913 Vib (Bot) 8 0.336246D+00 -0.473343 -1.089913 Vib (Bot) 9 0.336246D+00 -0.473343 -1.089913 Vib (V=0) 0.504684D+02 1.703020 3.921348 Vib (V=0) 1 0.237678D+01 0.375988 0.865745 Vib (V=0) 2 0.237678D+01 0.375988 0.865745 Vib (V=0) 3 0.174667D+01 0.242211 0.557712 Vib (V=0) 4 0.174667D+01 0.242211 0.557712 Vib (V=0) 5 0.174667D+01 0.242211 0.557712 Vib (V=0) 6 0.125089D+01 0.097220 0.223858 Vib (V=0) 7 0.110255D+01 0.042397 0.097622 Vib (V=0) 8 0.110255D+01 0.042397 0.097622 Vib (V=0) 9 0.110255D+01 0.042397 0.097622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.847172D+08 7.927972 18.254829 Rotational 0.591463D+05 4.771927 10.987769 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000022741 2 13 0.000000000 0.000000000 0.000000000 3 17 0.000000000 0.000021441 0.000007580 4 17 0.000018568 -0.000010720 0.000007580 5 17 -0.000018568 -0.000010720 0.000007580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022741 RMS 0.000011743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022741 RMS 0.000013713 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 0.12403 R2 0.00755 0.12403 R3 0.00755 0.00755 0.12403 R4 0.00755 0.00755 0.00755 0.12403 A1 0.00469 0.01032 -0.00657 -0.00845 0.09660 A2 0.00469 -0.00657 0.01032 -0.00845 -0.03088 A3 0.00469 -0.00657 -0.00657 0.00845 -0.03443 A4 -0.00094 0.00469 0.00469 -0.00845 0.01398 A5 -0.00657 0.00751 -0.00938 0.00845 -0.00667 A6 -0.00657 -0.00938 0.00751 0.00845 -0.03861 D1 -0.00919 0.00460 0.00460 0.00000 -0.01060 A2 A3 A4 A5 A6 A2 0.09660 A3 -0.03443 0.08950 A4 0.01398 -0.01085 0.05174 A5 -0.03861 -0.00490 -0.03443 0.10604 A6 -0.00667 -0.00490 -0.03443 -0.02144 0.10604 D1 -0.01060 -0.01929 0.02120 0.00965 0.00965 D1 D1 0.03778 ITU= 0 Eigenvalues --- 0.06102 0.09554 0.09942 0.10583 0.10583 Eigenvalues --- 0.12599 0.14668 0.17006 0.17006 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.83D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11398 -0.00002 0.00000 -0.00016 -0.00016 4.11383 R2 4.11398 -0.00002 0.00000 -0.00016 -0.00016 4.11383 R3 4.11398 -0.00002 0.00000 -0.00016 -0.00016 4.11383 R4 4.11398 -0.00002 0.00000 -0.00016 -0.00016 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 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-7.051677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.177 -DE/DX = 0.0 ! ! R2 R(2,3) 2.177 -DE/DX = 0.0 ! ! R3 R(2,4) 2.177 -DE/DX = 0.0 ! ! R4 R(2,5) 2.177 -DE/DX = 0.0 ! ! A1 A(1,2,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(3,2,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RB3LYP|6-31G(d,p)|Al1Cl4(1-)|HB915 |10-Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq||HB915_alcl4-_ optf_pop||-1,1|Cl,-0.0000000008,-0.000 0000003,2.177025467|Al,0.,0.,0.0000000021|Cl,0.0000000005,-2.052519292 ,-0.7256751532|Cl,-1.7775338486,1.026259646,-0.7256751533|Cl,1.7775338 488,1.0262596463,-0.7256751521||Version=EM64W-G09RevD.01|State=1-A1|HF =-2083.6164137|RMSD=2.022e-010|RMSF=1.174e-005|ZeroPoint=0.0058414|The rmal=0.0129613|Dipole=0.,0.,0.|DipoleDeriv=-0.4977823,0.,0.,0.,-0.4977 823,0.,0.,0.,-1.1748772,1.8939224,0.,0.,0.,1.8939224,0.,0.,0.,1.893922 4,-0.4977823,0.,0.,0.,-1.0996444,-0.2127904,0.,-0.2127904,-0.5730151,- 0.9491789,0.260614,-0.1842819,0.260614,-0.6482478,0.1063952,-0.1842819 ,0.1063952,-0.5730151,-0.9491789,-0.260614,0.1842819,-0.260614,-0.6482 478,0.1063952,0.1842819,0.1063952,-0.5730151|Polar=58.2406449,0.,58.24 06449,0.,0.,58.2406448|PG=TD [O(Al1),4C3(Cl1)]|NImag=0||0.01129260,0., 0.01129260,0.,0.,0.12403111,-0.01303708,0.,0.,0.17459232,0.,-0.0130370 8,0.,0.,0.17459232,0.,0.,-0.10487009,0.,0.,0.17459232,0.00283387,0.,0. ,-0.01303708,0.,0.,0.01129260,0.,-0.00167089,-0.00574855,0.,-0.0946664 2,-0.02886033,0.,0.11150461,0.,-0.00759064,-0.00638701,0.,-0.02886033, -0.02324074,0.,0.03543030,0.02381910,-0.00054470,0.00195062,-0.0049783 9,-0.07425908,0.03534654,-0.02499378,-0.00054470,0.00534388,-0.0001796 0,0.08645161,0.00195062,0.00170768,0.00287428,0.03534654,-0.03344441,0 .01443017,0.00684794,-0.00758365,0.00051034,-0.04339307,0.03634561,-0. 00657369,0.00379532,-0.00638701,-0.02499378,0.01443017,-0.02324074,0.0 0035217,-0.00041071,0.00290432,0.03068354,-0.01771515,0.02381910,-0.00 054470,-0.00195062,0.00497839,-0.07425908,-0.03534654,0.02499378,-0.00 054470,-0.00534388,0.00017960,-0.01110313,-0.00075203,0.00053176,0.086 45161,-0.00195062,0.00170768,0.00287428,-0.03534654,-0.03344441,0.0144 3017,-0.00684794,-0.00758365,0.00051034,0.00075203,0.00297477,-0.00009 963,0.04339307,0.03634561,0.00657369,0.00379532,-0.00638701,0.02499378 ,0.01443017,-0.02324074,-0.00035217,-0.00041071,0.00290432,-0.00053177 ,-0.00009963,0.00290432,-0.03068354,-0.01771515,0.02381910||0.,0.,0.00 002274,0.,0.,0.,0.,-0.00002144,-0.00000758,-0.00001857,0.00001072,-0.0 0000758,0.00001857,0.00001072,-0.00000758|||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 14:52:02 2016.