Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4272. 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 15-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\xx_alcl2br_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(nbo,full) geom=c onnectivity ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5015 Cl 0. 1.79112 -1.58091 Cl 0. -1.79112 -1.58091 Br 0. 0. 1.72201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501495 2 17 0 0.000000 1.791121 -1.580905 3 17 0 0.000000 -1.791121 -1.580905 4 35 0 0.000000 0.000000 1.722006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091229 0.000000 3 Cl 2.091229 3.582242 0.000000 4 Br 2.223501 3.757304 3.757304 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.501495 2 17 0 0.000000 1.791121 -1.580905 3 17 0 0.000000 -1.791121 -1.580905 4 35 0 0.000000 0.000000 1.722006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2524542 1.2183587 0.7906785 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4239221741 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\xx_alcl2br_opt.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) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74850553 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 87 NOA= 41 NOB= 41 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.19908247D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=9284975. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.57D-14 8.33D-09 XBig12= 6.25D+01 3.92D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.57D-14 8.33D-09 XBig12= 7.65D+00 7.06D-01. 12 vectors produced by pass 2 Test12= 1.57D-14 8.33D-09 XBig12= 3.45D-01 2.22D-01. 12 vectors produced by pass 3 Test12= 1.57D-14 8.33D-09 XBig12= 1.79D-02 3.94D-02. 12 vectors produced by pass 4 Test12= 1.57D-14 8.33D-09 XBig12= 4.34D-05 1.94D-03. 11 vectors produced by pass 5 Test12= 1.57D-14 8.33D-09 XBig12= 3.33D-07 2.08D-04. 6 vectors produced by pass 6 Test12= 1.57D-14 8.33D-09 XBig12= 9.37D-10 9.31D-06. 2 vectors produced by pass 7 Test12= 1.57D-14 8.33D-09 XBig12= 1.23D-12 2.72D-07. 1 vectors produced by pass 8 Test12= 1.57D-14 8.33D-09 XBig12= 1.42D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 54.62 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) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93204-101.55382-101.55381 -61.89486 -56.41233 Alpha occ. eigenvalues -- -56.41057 -56.41036 -56.15520 -9.47241 -9.47240 Alpha occ. eigenvalues -- -8.60506 -7.23275 -7.23273 -7.22850 -7.22848 Alpha occ. eigenvalues -- -7.22765 -7.22765 -6.55429 -6.54809 -6.54701 Alpha occ. eigenvalues -- -4.23593 -2.79202 -2.78774 -2.78764 -2.67082 Alpha occ. eigenvalues -- -2.66915 -2.66829 -2.66334 -2.66331 -0.83988 Alpha occ. eigenvalues -- -0.82758 -0.78640 -0.46520 -0.40247 -0.39396 Alpha occ. eigenvalues -- -0.36545 -0.35033 -0.34600 -0.34287 -0.32883 Alpha occ. eigenvalues -- -0.31793 Alpha virt. eigenvalues -- -0.06343 -0.05503 0.04691 0.05744 0.08445 Alpha virt. eigenvalues -- 0.14484 0.16322 0.16777 0.30798 0.31582 Alpha virt. eigenvalues -- 0.32197 0.34245 0.35518 0.39439 0.42965 Alpha virt. eigenvalues -- 0.44842 0.45511 0.46755 0.46761 0.49698 Alpha virt. eigenvalues -- 0.51234 0.53548 0.54681 0.56622 0.60025 Alpha virt. eigenvalues -- 0.61982 0.62135 0.65728 0.71277 0.85261 Alpha virt. eigenvalues -- 0.85453 0.85604 0.85762 0.92544 0.94966 Alpha virt. eigenvalues -- 0.95544 0.96760 1.02918 1.20758 1.28167 Alpha virt. eigenvalues -- 1.65886 2.04894 4.24279 4.25026 8.71308 Alpha virt. eigenvalues -- 75.37947 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -482.93204-101.55382-101.55381 -61.89486 -56.41233 1 1 Al 1S -0.00001 0.00000 0.00000 -0.00004 -0.00013 2 2S 0.00007 -0.00003 0.00000 0.00062 0.00008 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00001 0.00000 0.00000 0.00006 0.00036 6 3S -0.00024 0.00020 0.00000 -0.00196 0.00678 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00010 0.00000 0.00000 9 3PZ 0.00002 -0.00006 0.00000 0.00015 0.00026 10 4S 0.00191 -0.00027 0.00000 0.01643 0.00327 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00023 0.00000 0.00000 13 4PZ 0.00199 0.00015 0.00000 0.01714 0.00293 14 5XX 0.00004 -0.00008 0.00000 0.00028 -0.00174 15 5YY 0.00024 0.00000 0.00000 0.00198 -0.00104 16 5ZZ -0.00011 -0.00007 0.00000 -0.00095 -0.00406 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00007 0.00000 0.00000 20 2 Cl 1S 0.00000 0.70428 0.70428 0.00000 0.00000 21 2S -0.00001 0.01072 0.01072 -0.00010 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00002 -0.00003 -0.00003 -0.00016 -0.00003 24 2PZ -0.00001 0.00001 0.00002 -0.00012 0.00002 25 3S 0.00002 -0.01489 -0.01488 0.00015 0.00001 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00010 0.00003 0.00004 0.00087 0.00018 28 3PZ 0.00008 -0.00001 -0.00003 0.00069 -0.00006 29 4S 0.00013 0.00126 0.00128 0.00109 -0.00036 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY -0.00021 -0.00004 -0.00003 -0.00177 -0.00015 32 4PZ -0.00043 0.00000 0.00004 -0.00368 -0.00070 33 5XX -0.00005 0.00534 0.00532 -0.00042 -0.00007 34 5YY -0.00003 0.00532 0.00531 -0.00025 0.00008 35 5ZZ -0.00007 0.00533 0.00532 -0.00062 -0.00017 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00004 0.00001 0.00001 0.00035 0.00014 39 3 Cl 1S 0.00000 0.70428 -0.70428 0.00000 0.00000 40 2S -0.00001 0.01072 -0.01072 -0.00010 0.00000 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00002 0.00003 -0.00003 0.00016 0.00003 43 2PZ -0.00001 0.00001 -0.00002 -0.00012 0.00002 44 3S 0.00002 -0.01489 0.01488 0.00015 0.00001 45 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 3PY -0.00010 -0.00003 0.00004 -0.00087 -0.00018 47 3PZ 0.00008 -0.00001 0.00003 0.00069 -0.00006 48 4S 0.00013 0.00126 -0.00128 0.00109 -0.00036 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PY 0.00021 0.00004 -0.00003 0.00177 0.00015 51 4PZ -0.00043 0.00000 -0.00004 -0.00368 -0.00070 52 5XX -0.00005 0.00534 -0.00532 -0.00042 -0.00007 53 5YY -0.00003 0.00532 -0.00531 -0.00025 0.00008 54 5ZZ -0.00007 0.00533 -0.00532 -0.00062 -0.00017 55 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ -0.00004 -0.00001 0.00001 -0.00035 -0.00014 58 4 Br 1S 0.99486 0.00000 0.00000 -0.42121 0.00005 59 2S 0.03239 0.00000 0.00000 1.16841 0.00182 60 3S -0.04366 -0.00001 0.00000 -0.28362 -0.00468 61 4S -0.04398 0.00000 0.00000 -0.40333 -0.00323 62 5S -0.02318 0.00005 0.00000 -0.19813 0.00334 63 6S -0.02528 -0.00017 0.00000 -0.21704 -0.02148 64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 66 7PZ -0.00003 0.00000 0.00000 -0.00060 0.97703 67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 69 8PZ 0.00009 0.00000 0.00000 0.00075 0.06151 70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 71 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 9PZ -0.00047 -0.00002 0.00000 -0.00399 -0.01945 73 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 10PY 0.00000 0.00000 0.00004 0.00000 0.00000 75 10PZ 0.00120 0.00001 0.00000 0.01030 0.01049 76 11XX 0.04200 0.00001 0.00000 0.36466 0.00456 77 11YY 0.04199 0.00001 0.00000 0.36465 0.00456 78 11ZZ 0.04200 0.00001 0.00000 0.36475 0.00455 79 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 12XX 0.01201 0.00005 0.00000 0.10281 0.00611 83 12YY 0.01201 0.00004 0.00000 0.10286 0.00611 84 12ZZ 0.01197 0.00005 0.00000 0.10249 0.00619 85 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1)--O (B2)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -56.41057 -56.41036 -56.15520 -9.47241 -9.47240 1 1 Al 1S 0.00000 0.00000 0.99681 0.00000 0.00001 2 2S 0.00000 0.00000 0.01259 0.00000 0.00015 3 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00005 0.00000 0.00008 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 6 3S 0.00000 0.00000 -0.02687 0.00000 0.00146 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00078 0.00000 0.00069 0.00000 9 3PZ 0.00000 0.00000 0.00007 0.00000 -0.00038 10 4S 0.00000 0.00000 0.00333 0.00000 0.00560 11 4PX -0.00210 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00451 0.00000 0.00500 0.00000 13 4PZ 0.00000 0.00000 0.00009 0.00000 -0.00335 14 5XX 0.00000 0.00000 0.00949 0.00000 -0.00052 15 5YY 0.00000 0.00000 0.00916 0.00000 -0.00059 16 5ZZ 0.00000 0.00000 0.00911 0.00000 -0.00005 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00030 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00011 0.00000 0.00056 0.00000 20 2 Cl 1S 0.00000 -0.00001 0.00000 -0.20126 -0.20126 21 2S 0.00000 -0.00017 -0.00001 0.72296 0.72295 22 2PX 0.00005 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00003 -0.00003 -0.00230 -0.00230 24 2PZ 0.00000 -0.00001 0.00002 0.00138 0.00145 25 3S 0.00000 -0.00041 0.00021 0.05328 0.05330 26 3PX -0.00026 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00012 0.00015 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0.00000 87 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 11XX 2.70908 77 11YY -0.08832 2.70924 78 11ZZ -0.08853 -0.08854 2.70576 79 11XY 0.00000 0.00000 0.00000 1.98275 80 11XZ 0.00000 0.00000 0.00000 0.00000 1.98215 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 12XX 0.05345 0.01375 0.01312 0.00000 0.00000 83 12YY 0.01367 0.05336 0.01308 0.00000 0.00000 84 12ZZ 0.01382 0.01385 0.05341 0.00000 0.00000 85 12XY 0.00000 0.00000 0.00000 0.00818 0.00000 86 12XZ 0.00000 0.00000 0.00000 0.00000 0.00844 87 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 11YZ 1.98211 82 12XX 0.00000 0.07536 83 12YY 0.00000 0.02463 0.07518 84 12ZZ 0.00000 0.02540 0.02528 0.08575 85 12XY 0.00000 0.00000 0.00000 0.00000 0.00091 86 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 12YZ 0.00849 0.00000 0.00000 0.00000 0.00000 86 87 86 12XZ 0.00376 87 12YZ 0.00000 0.00304 Gross orbital populations: 1 1 1 Al 1S 1.99886 2 2S 1.99056 3 2PX 1.98702 4 2PY 1.98848 5 2PZ 1.98837 6 3S 0.90411 7 3PX 0.22452 8 3PY 0.48663 9 3PZ 0.49504 10 4S 0.00676 11 4PX 0.08169 12 4PY 0.03846 13 4PZ 0.05305 14 5XX -0.06121 15 5YY 0.05375 16 5ZZ 0.04374 17 5XY 0.03870 18 5XZ 0.03569 19 5YZ 0.10385 20 2 Cl 1S 1.99865 21 2S 1.98824 22 2PX 1.99165 23 2PY 1.99053 24 2PZ 1.99136 25 3S 1.45983 26 3PX 1.24195 27 3PY 1.16227 28 3PZ 1.23448 29 4S 0.53003 30 4PX 0.64372 31 4PY 0.43957 32 4PZ 0.55762 33 5XX -0.01961 34 5YY -0.00479 35 5ZZ -0.01634 36 5XY 0.00157 37 5XZ 0.00059 38 5YZ 0.00467 39 3 Cl 1S 1.99865 40 2S 1.98824 41 2PX 1.99165 42 2PY 1.99053 43 2PZ 1.99136 44 3S 1.45983 45 3PX 1.24195 46 3PY 1.16227 47 3PZ 1.23448 48 4S 0.53003 49 4PX 0.64372 50 4PY 0.43957 51 4PZ 0.55762 52 5XX -0.01961 53 5YY -0.00479 54 5ZZ -0.01634 55 5XY 0.00157 56 5XZ 0.00059 57 5YZ 0.00467 58 4 Br 1S 2.00278 59 2S 2.18879 60 3S 0.73550 61 4S 1.66566 62 5S 1.20123 63 6S 0.71097 64 7PX 1.99728 65 7PY 1.99730 66 7PZ 1.99683 67 8PX 1.99358 68 8PY 1.99382 69 8PZ 1.99228 70 9PX 0.98153 71 9PY 1.01557 72 9PZ 0.87219 73 10PX 0.89519 74 10PY 0.88814 75 10PZ 0.59162 76 11XX 1.05630 77 11YY 1.05635 78 11ZZ 1.05498 79 11XY 1.99093 80 11XZ 1.99051 81 11YZ 1.99051 82 12XX 0.07086 83 12YY 0.06804 84 12ZZ 0.11269 85 12XY 0.00912 86 12XZ 0.01529 87 12YZ 0.01412 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.260197 0.384517 0.384517 0.428836 2 Cl 0.384517 16.854030 -0.022125 -0.020446 3 Cl 0.384517 -0.022125 16.854030 -0.020446 4 Br 0.428836 -0.020446 -0.020446 34.762035 Mulliken charges: 1 1 Al 0.541933 2 Cl -0.195976 3 Cl -0.195976 4 Br -0.149980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541933 2 Cl -0.195976 3 Cl -0.195976 4 Br -0.149980 APT charges: 1 1 Al 1.604301 2 Cl -0.569504 3 Cl -0.569504 4 Br -0.465293 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.604301 2 Cl -0.569504 3 Cl -0.569504 4 Br -0.465293 Electronic spatial extent (au): = 1202.1213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6914 Tot= 0.6914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5255 YY= -59.8377 ZZ= -58.2581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3483 YY= -2.9640 ZZ= -1.3843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 54.3063 XYY= 0.0000 XXY= 0.0000 XXZ= 13.1996 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.7837 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4339 YYYY= -556.5940 ZZZZ= -774.1115 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.9836 XXZZ= -142.3874 YYZZ= -226.4337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304239221741D+02 E-N=-9.759810112144D+03 KE= 3.715167073979D+03 Symmetry A1 KE= 2.459380824947D+03 Symmetry A2 KE= 8.844164741925D+01 Symmetry B1 KE= 3.988800236628D+02 Symmetry B2 KE= 7.684645779497D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.932037 583.697391 2 (A1)--O -101.553815 136.906742 3 (B2)--O -101.553815 136.906874 4 (A1)--O -61.894863 119.479671 5 (A1)--O -56.412335 117.129160 6 (B1)--O -56.410573 117.145506 7 (B2)--O -56.410365 117.142276 8 (A1)--O -56.155198 79.151674 9 (B2)--O -9.472405 21.544134 10 (A1)--O -9.472395 21.544610 11 (A1)--O -8.605058 27.601594 12 (B2)--O -7.232750 20.536670 13 (A1)--O -7.232732 20.539571 14 (B1)--O -7.228500 20.549217 15 (A2)--O -7.228484 20.551871 16 (A1)--O -7.227647 20.549451 17 (B2)--O -7.227646 20.549564 18 (A1)--O -6.554288 26.130756 19 (B1)--O -6.548086 26.146402 20 (B2)--O -6.547009 26.145757 21 (A1)--O -4.235925 10.773866 22 (B1)--O -2.792023 9.823464 23 (A1)--O -2.787743 9.805906 24 (B2)--O -2.787637 9.805148 25 (A1)--O -2.670820 21.384301 26 (B1)--O -2.669153 21.394766 27 (B2)--O -2.668295 21.394871 28 (A2)--O -2.663343 21.403308 29 (A1)--O -2.663308 21.403232 30 (A1)--O -0.839882 3.006309 31 (B2)--O -0.827579 3.150212 32 (A1)--O -0.786401 3.773348 33 (A1)--O -0.465201 2.204078 34 (B2)--O -0.402466 2.297881 35 (A1)--O -0.393959 2.316455 36 (B1)--O -0.365449 2.026665 37 (A1)--O -0.350331 2.292297 38 (A2)--O -0.345997 2.265644 39 (B2)--O -0.342869 2.282709 40 (B1)--O -0.328829 2.353991 41 (B2)--O -0.317932 2.476192 42 (A1)--V -0.063435 1.977916 43 (B1)--V -0.055034 1.340993 44 (B2)--V 0.046911 1.209016 45 (A1)--V 0.057442 1.195152 46 (A1)--V 0.084450 1.206138 47 (B1)--V 0.144840 0.912860 48 (A1)--V 0.163220 1.667574 49 (B2)--V 0.167768 1.496743 50 (B1)--V 0.307980 1.594908 51 (B2)--V 0.315817 1.677111 52 (A1)--V 0.321971 2.006134 53 (A1)--V 0.342447 1.749918 54 (A2)--V 0.355176 1.700741 55 (A1)--V 0.394388 1.723393 56 (A1)--V 0.429647 2.183523 57 (B2)--V 0.448421 2.753168 58 (A2)--V 0.455113 2.519313 59 (B1)--V 0.467554 3.036280 60 (A2)--V 0.467615 1.973249 61 (B2)--V 0.496983 2.482838 62 (A1)--V 0.512344 2.265882 63 (B1)--V 0.535477 2.805170 64 (B2)--V 0.546810 2.840761 65 (A1)--V 0.566225 2.628583 66 (A1)--V 0.600249 2.330537 67 (A1)--V 0.619824 3.539151 68 (B2)--V 0.621347 3.033499 69 (B1)--V 0.657277 2.400310 70 (B2)--V 0.712771 2.863761 71 (A2)--V 0.852607 2.625373 72 (B2)--V 0.854534 2.632829 73 (B1)--V 0.856039 2.632762 74 (A1)--V 0.857619 2.647441 75 (B1)--V 0.925442 2.658446 76 (B2)--V 0.949661 2.823765 77 (A2)--V 0.955441 2.633368 78 (A1)--V 0.967597 2.971509 79 (A1)--V 1.029182 2.856754 80 (A1)--V 1.207578 3.189583 81 (B2)--V 1.281668 3.194809 82 (A1)--V 1.658861 6.548027 83 (A1)--V 2.048941 6.131733 84 (A1)--V 4.242788 14.900591 85 (B2)--V 4.250255 14.847414 86 (A1)--V 8.713078 33.684750 87 (A1)--V 75.379472 346.115772 Total kinetic energy from orbitals= 3.715167073979D+03 Exact polarizability: 37.379 0.000 60.247 0.000 0.000 66.232 Approx polarizability: 54.674 0.000 86.465 0.000 0.000 96.217 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 23319 in NPA, 30583 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -53.69965 2 Al 1 S Cor( 2S) 1.99991 -6.65637 3 Al 1 S Val( 3S) 0.61944 -0.20700 4 Al 1 S Ryd( 4S) 0.00014 0.08263 5 Al 1 S Ryd( 5S) 0.00006 1.99822 6 Al 1 px Cor( 2p) 1.99985 -2.79112 7 Al 1 px Val( 3p) 0.25705 -0.07863 8 Al 1 px Ryd( 4p) 0.00064 0.14070 9 Al 1 py Cor( 2p) 1.99996 -2.78362 10 Al 1 py Val( 3p) 0.31500 0.00508 11 Al 1 py Ryd( 4p) 0.00448 0.16094 12 Al 1 pz Cor( 2p) 1.99995 -2.78385 13 Al 1 pz Val( 3p) 0.33178 -0.00181 14 Al 1 pz Ryd( 4p) 0.00511 0.14910 15 Al 1 dxy Ryd( 3d) 0.00768 0.46485 16 Al 1 dxz Ryd( 3d) 0.00749 0.48106 17 Al 1 dyz Ryd( 3d) 0.01645 0.69062 18 Al 1 dx2y2 Ryd( 3d) 0.00638 0.60244 19 Al 1 dz2 Ryd( 3d) 0.01199 0.69088 20 Cl 2 S Cor( 1S) 2.00000 -100.44006 21 Cl 2 S Cor( 2S) 1.99980 -10.27321 22 Cl 2 S Val( 3S) 1.90526 -1.06908 23 Cl 2 S Ryd( 4S) 0.00041 0.62029 24 Cl 2 S Ryd( 5S) 0.00001 4.22918 25 Cl 2 px Cor( 2p) 1.99999 -7.22470 26 Cl 2 px Val( 3p) 1.91124 -0.34193 27 Cl 2 px Ryd( 4p) 0.00052 0.48113 28 Cl 2 py Cor( 2p) 1.99996 -7.22716 29 Cl 2 py Val( 3p) 1.78768 -0.36125 30 Cl 2 py Ryd( 4p) 0.00109 0.50802 31 Cl 2 pz Cor( 2p) 1.99998 -7.22510 32 Cl 2 pz Val( 3p) 1.88487 -0.34722 33 Cl 2 pz Ryd( 4p) 0.00054 0.53845 34 Cl 2 dxy Ryd( 3d) 0.00120 0.86431 35 Cl 2 dxz Ryd( 3d) 0.00045 0.85753 36 Cl 2 dyz Ryd( 3d) 0.00330 0.96099 37 Cl 2 dx2y2 Ryd( 3d) 0.00218 0.92651 38 Cl 2 dz2 Ryd( 3d) 0.00100 0.86975 39 Cl 3 S Cor( 1S) 2.00000 -100.44006 40 Cl 3 S Cor( 2S) 1.99980 -10.27321 41 Cl 3 S Val( 3S) 1.90526 -1.06908 42 Cl 3 S Ryd( 4S) 0.00041 0.62029 43 Cl 3 S Ryd( 5S) 0.00001 4.22918 44 Cl 3 px Cor( 2p) 1.99999 -7.22470 45 Cl 3 px Val( 3p) 1.91124 -0.34193 46 Cl 3 px Ryd( 4p) 0.00052 0.48113 47 Cl 3 py Cor( 2p) 1.99996 -7.22716 48 Cl 3 py Val( 3p) 1.78768 -0.36125 49 Cl 3 py Ryd( 4p) 0.00109 0.50802 50 Cl 3 pz Cor( 2p) 1.99998 -7.22510 51 Cl 3 pz Val( 3p) 1.88487 -0.34722 52 Cl 3 pz Ryd( 4p) 0.00054 0.53845 53 Cl 3 dxy Ryd( 3d) 0.00120 0.86431 54 Cl 3 dxz Ryd( 3d) 0.00045 0.85753 55 Cl 3 dyz Ryd( 3d) 0.00330 0.96099 56 Cl 3 dx2y2 Ryd( 3d) 0.00218 0.92651 57 Cl 3 dz2 Ryd( 3d) 0.00100 0.86975 58 Br 4 S Cor( 1S) 2.00000 -476.62566 59 Br 4 S Cor( 2S) 1.99993 -68.03778 60 Br 4 S Cor( 3S) 1.99979 -8.36906 61 Br 4 S Val( 4S) 1.90583 -1.10737 62 Br 4 S Ryd( 5S) 0.00041 2.17650 63 Br 4 S Ryd( 7S) 0.00009 23.89161 64 Br 4 S Ryd( 8S) 0.00000 40.58649 65 Br 4 S Ryd( 6S) 0.00000 19.17734 66 Br 4 px Cor( 2p) 2.00000 -55.73320 67 Br 4 px Cor( 3p) 1.99999 -7.22012 68 Br 4 px Val( 4p) 1.89639 -0.32119 69 Br 4 px Ryd( 5p) 0.00028 0.52599 70 Br 4 py Cor( 2p) 2.00000 -55.73290 71 Br 4 py Cor( 3p) 1.99999 -7.21907 72 Br 4 py Val( 4p) 1.93550 -0.31831 73 Br 4 py Ryd( 5p) 0.00012 0.56118 74 Br 4 pz Cor( 2p) 1.99999 -55.73484 75 Br 4 pz Cor( 3p) 1.99990 -7.22519 76 Br 4 pz Val( 4p) 1.66586 -0.34378 77 Br 4 pz Ryd( 5p) 0.00090 0.77330 78 Br 4 dxy Cor( 3d) 2.00000 -2.66334 79 Br 4 dxy Ryd( 4d) 0.00004 0.44757 80 Br 4 dxz Cor( 3d) 1.99998 -2.66913 81 Br 4 dxz Ryd( 4d) 0.00380 0.48899 82 Br 4 dyz Cor( 3d) 1.99998 -2.66827 83 Br 4 dyz Ryd( 4d) 0.00321 0.50883 84 Br 4 dx2y2 Cor( 3d) 2.00000 -2.66334 85 Br 4 dx2y2 Ryd( 4d) 0.00004 0.44844 86 Br 4 dz2 Cor( 3d) 1.99992 -2.67065 87 Br 4 dz2 Ryd( 4d) 0.00575 0.72685 WARNING: Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.41660 9.99969 1.52329 0.06042 11.58340 Cl 2 -0.49946 9.99972 7.48905 0.01069 17.49946 Cl 3 -0.49946 9.99972 7.48905 0.01069 17.49946 Br 4 -0.41768 27.99945 7.40358 0.01464 35.41768 ======================================================================= * Total * 0.00000 57.99857 23.90497 0.09646 82.00000 Natural Population -------------------------------------------------------- Core 57.99857 ( 99.9975% of 58) Valence 23.90497 ( 99.6041% of 24) Natural Minimal Basis 81.90354 ( 99.8824% of 82) Natural Rydberg Basis 0.09646 ( 0.1176% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.90)3d( 0.05)4p( 0.01) Cl 2 [core]3S( 1.91)3p( 5.58)3d( 0.01) Cl 3 [core]3S( 1.91)3p( 5.58)3d( 0.01) Br 4 [core]4S( 1.91)4p( 5.50)4d( 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 81.45429 0.54571 29 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 57.99857 ( 99.998% of 58) Valence Lewis 23.45572 ( 97.732% of 24) ================== ============================ Total Lewis 81.45429 ( 99.335% of 82) ----------------------------------------------------- Valence non-Lewis 0.48055 ( 0.586% of 82) Rydberg non-Lewis 0.06516 ( 0.079% of 82) ================== ============================ Total non-Lewis 0.54571 ( 0.665% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98049) BD ( 1)Al 1 -Cl 2 ( 17.25%) 0.4153*Al 1 s( 32.84%)p 1.96( 64.51%)d 0.08( 2.65%) 0.0000 0.0000 -0.5730 0.0057 0.0022 0.0000 0.0000 0.0000 0.0000 -0.6921 0.0430 0.0000 0.4045 -0.0263 0.0000 0.0000 0.1384 0.0740 0.0431 ( 82.75%) 0.9097*Cl 2 s( 24.35%)p 3.10( 75.38%)d 0.01( 0.28%) 0.0000 0.0000 -0.4934 -0.0047 0.0019 0.0000 0.0000 0.0000 0.0000 0.7392 -0.0231 0.0000 -0.4545 0.0137 0.0000 0.0000 0.0409 0.0325 0.0056 2. (1.98049) BD ( 1)Al 1 -Cl 3 ( 17.25%) 0.4153*Al 1 s( 32.84%)p 1.96( 64.51%)d 0.08( 2.65%) 0.0000 0.0000 0.5730 -0.0057 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.6921 0.0430 0.0000 -0.4045 0.0263 0.0000 0.0000 0.1384 -0.0740 -0.0431 ( 82.75%) 0.9097*Cl 3 s( 24.35%)p 3.10( 75.38%)d 0.01( 0.28%) 0.0000 0.0000 0.4934 0.0047 -0.0019 0.0000 0.0000 0.0000 0.0000 0.7392 -0.0231 0.0000 0.4545 -0.0137 0.0000 0.0000 0.0409 -0.0325 -0.0056 3. (1.97598) BD ( 1)Al 1 -Br 4 ( 20.15%) 0.4489*Al 1 s( 33.93%)p 1.89( 64.05%)d 0.06( 2.02%) 0.0000 0.0000 -0.5824 -0.0110 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7983 0.0568 0.0000 0.0000 0.0000 -0.0471 -0.1341 ( 79.85%) 0.8936*Br 4 s( 20.18%)p 3.94( 79.48%)d 0.02( 0.34%) 0.0000 0.0000 0.0000 -0.4491 -0.0040 -0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8912 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0000 -0.0584 4. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99991) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99985) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99995) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99979) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 12. (1.99996) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99998) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (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 15. (1.99979) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 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 17. (1.99996) 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 18. (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 19. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99993) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (2.00000) CR ( 4)Br 4 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 -0.0001 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 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Br 4 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 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 0.0000 0.0000 0.0000 24. (2.00000) CR ( 6)Br 4 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 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 25. (1.99999) CR ( 7)Br 4 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 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 0.0000 0.0000 0.0000 26. (1.99999) CR ( 8)Br 4 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 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 27. (1.99990) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -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 28. (2.00000) CR (10)Br 4 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 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99998) CR (11)Br 4 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 -0.0003 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 30. (1.99998) CR (12)Br 4 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 -0.0002 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 31. (2.00000) CR (13)Br 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99992) CR (14)Br 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (0.25759) LP*( 1)Al 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 0.9990 0.0455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 0.0000 34. (1.98746) LP ( 1)Cl 2 s( 75.61%)p 0.32( 24.38%)d 0.00( 0.01%) 0.0000 -0.0003 0.8695 -0.0026 0.0009 0.0000 0.0000 0.0000 0.0001 0.4285 -0.0072 -0.0001 -0.2452 0.0045 0.0000 0.0000 0.0088 0.0079 0.0011 35. (1.94611) LP ( 2)Cl 2 s( 0.02%)p99.99( 99.91%)d 4.02( 0.07%) 0.0000 0.0000 0.0135 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5169 -0.0050 0.0000 -0.8554 -0.0087 0.0000 0.0000 0.0123 -0.0121 -0.0209 36. (1.91324) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0151 0.0000 0.0000 0.0000 37. (1.98746) LP ( 1)Cl 3 s( 75.61%)p 0.32( 24.38%)d 0.00( 0.01%) 0.0000 -0.0003 0.8695 -0.0026 0.0009 0.0000 0.0000 0.0000 -0.0001 -0.4285 0.0072 -0.0001 -0.2452 0.0045 0.0000 0.0000 -0.0088 0.0079 0.0011 38. (1.94611) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.91%)d 4.02( 0.07%) 0.0000 0.0000 0.0135 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.5169 0.0050 0.0000 -0.8554 -0.0087 0.0000 0.0000 -0.0123 -0.0121 -0.0209 39. (1.91324) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0249 0.0151 0.0000 0.0000 0.0000 40. (1.98610) LP ( 1)Br 4 s( 79.79%)p 0.25( 20.20%)d 0.00( 0.01%) 0.0000 -0.0001 0.0003 0.8932 -0.0020 -0.0024 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4495 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0081 41. (1.93865) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0396 0.0000 0.0000 0.0000 0.0000 42. (1.90041) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.9989 -0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.02216) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.3962 0.0000 0.0000 0.0000 0.0000 0.0000 0.8953 0.0000 0.0000 44. (0.02001) RY*( 2)Al 1 s( 0.01%)p99.99( 17.85%)d99.99( 82.14%) 0.0000 0.0000 0.0048 0.0066 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1880 -0.3784 0.0000 0.0000 0.0000 0.4821 0.7674 45. (0.00768) RY*( 3)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00758) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.14%)d86.50( 98.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0068 0.1067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9943 0.0000 0.0000 0.0000 47. (0.00286) RY*( 5)Al 1 s( 0.08%)p99.99( 85.03%)d99.99( 14.89%) 0.0000 0.0000 0.0027 0.0244 -0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9221 0.0000 0.0000 0.0000 0.1717 0.3455 48. (0.00193) RY*( 6)Al 1 s( 0.00%)p 1.00( 83.99%)d 0.19( 16.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.9162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4001 0.0000 0.0000 49. (0.00009) RY*( 7)Al 1 s( 50.99%)p 0.00( 0.10%)d 0.96( 48.91%) 50. (0.00009) RY*( 8)Al 1 s( 99.45%)p 0.00( 0.06%)d 0.00( 0.49%) 51. (0.00002) RY*( 9)Al 1 s( 0.00%)p 1.00( 98.86%)d 0.01( 1.14%) 52. (0.00001) RY*(10)Al 1 s( 49.86%)p 0.00( 0.05%)d 1.00( 50.09%) 53. (0.00045) RY*( 1)Cl 2 s( 76.97%)p 0.22( 17.02%)d 0.08( 6.02%) 0.0000 0.0000 -0.0009 0.8756 0.0553 0.0000 0.0000 0.0000 0.0000 0.0036 -0.3586 0.0000 -0.0017 0.2038 0.0000 0.0000 -0.2091 -0.0542 -0.1163 54. (0.00017) RY*( 2)Cl 2 s( 0.00%)p 1.00( 89.90%)d 0.11( 10.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2597 -0.1832 0.0000 0.0000 0.0000 55. (0.00016) RY*( 3)Cl 2 s( 0.50%)p 4.39( 2.22%)d99.99( 97.28%) 0.0000 0.0000 0.0001 0.0642 -0.0303 0.0000 0.0000 0.0000 0.0000 0.0147 0.1440 0.0000 0.0218 -0.0274 0.0000 0.0000 0.5058 -0.4110 -0.7403 56. (0.00005) RY*( 4)Cl 2 s( 0.40%)p82.85( 32.99%)d99.99( 66.61%) 57. (0.00003) RY*( 5)Cl 2 s( 0.21%)p99.99( 93.76%)d28.74( 6.03%) 58. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 1.00( 7.05%)d13.19( 92.95%) 59. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 3.14%)d30.88( 96.86%) 60. (0.00000) RY*( 8)Cl 2 s( 9.09%)p 0.62( 5.66%)d 9.38( 85.25%) 61. (0.00001) RY*( 9)Cl 2 s( 13.35%)p 3.62( 48.35%)d 2.87( 38.30%) 62. (0.00000) RY*(10)Cl 2 s( 99.50%)p 0.00( 0.35%)d 0.00( 0.15%) 63. (0.00045) RY*( 1)Cl 3 s( 76.97%)p 0.22( 17.02%)d 0.08( 6.02%) 0.0000 0.0000 -0.0009 0.8756 0.0553 0.0000 0.0000 0.0000 0.0000 -0.0036 0.3586 0.0000 -0.0017 0.2038 0.0000 0.0000 0.2091 -0.0542 -0.1163 64. (0.00017) RY*( 2)Cl 3 s( 0.00%)p 1.00( 89.90%)d 0.11( 10.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2597 -0.1832 0.0000 0.0000 0.0000 65. (0.00016) RY*( 3)Cl 3 s( 0.50%)p 4.39( 2.22%)d99.99( 97.28%) 0.0000 0.0000 0.0001 0.0642 -0.0303 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.1440 0.0000 0.0218 -0.0274 0.0000 0.0000 -0.5058 -0.4110 -0.7403 66. (0.00005) RY*( 4)Cl 3 s( 0.40%)p82.85( 32.99%)d99.99( 66.61%) 67. (0.00003) RY*( 5)Cl 3 s( 0.21%)p99.99( 93.76%)d28.74( 6.03%) 68. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 1.00( 7.05%)d13.19( 92.95%) 69. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.14%)d30.88( 96.86%) 70. (0.00000) RY*( 8)Cl 3 s( 9.09%)p 0.62( 5.66%)d 9.38( 85.25%) 71. (0.00001) RY*( 9)Cl 3 s( 13.35%)p 3.62( 48.35%)d 2.87( 38.30%) 72. (0.00000) RY*(10)Cl 3 s( 99.50%)p 0.00( 0.35%)d 0.00( 0.15%) 73. (0.00057) RY*( 1)Br 4 s( 64.78%)p 0.17( 10.88%)d 0.38( 24.34%) 0.0000 0.0000 0.0000 -0.0070 0.7958 -0.1199 0.0010 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.3292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2035 0.0000 0.4494 74. (0.00017) RY*( 2)Br 4 s( 0.00%)p 1.00( 1.25%)d78.78( 98.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0402 0.1045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9937 0.0000 0.0000 0.0000 0.0000 75. (0.00011) RY*( 3)Br 4 s( 2.08%)p22.39( 46.59%)d24.67( 51.33%) 0.0000 0.0000 0.0000 0.0175 0.1044 -0.0979 -0.0005 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0549 0.6804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0000 -0.7161 76. (0.00006) RY*( 4)Br 4 s( 0.00%)p 1.00( 97.68%)d 0.02( 2.32%) 77. (0.00004) RY*( 5)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 78. (0.00001) RY*( 6)Br 4 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 79. (0.00002) RY*( 7)Br 4 s( 23.05%)p 1.77( 40.91%)d 1.56( 36.04%) 80. (0.00000) RY*( 8)Br 4 s( 99.61%)p 0.00( 0.21%)d 0.00( 0.18%) 81. (0.00001) RY*( 9)Br 4 s( 0.00%)p 1.00( 2.52%)d38.64( 97.48%) 82. (0.00000) RY*(10)Br 4 s( 99.93%)p 0.00( 0.03%)d 0.00( 0.05%) 83. (0.00000) RY*(11)Br 4 s( 11.56%)p 0.15( 1.69%)d 7.50( 86.75%) 84. (0.00001) RY*(12)Br 4 s( 99.03%)p 0.00( 0.01%)d 0.01( 0.97%) 85. (0.07624) BD*( 1)Al 1 -Cl 2 ( 82.75%) 0.9097*Al 1 s( 32.84%)p 1.96( 64.51%)d 0.08( 2.65%) 0.0000 0.0000 -0.5730 0.0057 0.0022 0.0000 0.0000 0.0000 0.0000 -0.6921 0.0430 0.0000 0.4045 -0.0263 0.0000 0.0000 0.1384 0.0740 0.0431 ( 17.25%) -0.4153*Cl 2 s( 24.35%)p 3.10( 75.38%)d 0.01( 0.28%) 0.0000 0.0000 -0.4934 -0.0047 0.0019 0.0000 0.0000 0.0000 0.0000 0.7392 -0.0231 0.0000 -0.4545 0.0137 0.0000 0.0000 0.0409 0.0325 0.0056 86. (0.07624) BD*( 1)Al 1 -Cl 3 ( 82.75%) 0.9097*Al 1 s( 32.84%)p 1.96( 64.51%)d 0.08( 2.65%) 0.0000 0.0000 0.5730 -0.0057 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.6921 0.0430 0.0000 -0.4045 0.0263 0.0000 0.0000 0.1384 -0.0740 -0.0431 ( 17.25%) -0.4153*Cl 3 s( 24.35%)p 3.10( 75.38%)d 0.01( 0.28%) 0.0000 0.0000 0.4934 0.0047 -0.0019 0.0000 0.0000 0.0000 0.0000 0.7392 -0.0231 0.0000 0.4545 -0.0137 0.0000 0.0000 0.0409 -0.0325 -0.0056 87. (0.07047) BD*( 1)Al 1 -Br 4 ( 79.85%) 0.8936*Al 1 s( 33.93%)p 1.89( 64.05%)d 0.06( 2.02%) 0.0000 0.0000 -0.5824 -0.0110 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7983 0.0568 0.0000 0.0000 0.0000 -0.0471 -0.1341 ( 20.15%) -0.4489*Br 4 s( 20.18%)p 3.94( 79.48%)d 0.02( 0.34%) 0.0000 0.0000 0.0000 -0.4491 -0.0040 -0.0063 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8912 0.0218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0025 0.0000 -0.0584 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 ======================================================================================== 33. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 35. LP ( 2)Cl 2 -- -- 148.9 270.0 -- -- -- -- 36. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 2)Cl 3 -- -- 148.9 90.0 -- -- -- -- 39. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 41. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 42. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 43. RY*( 1)Al 1 0.72 1.24 0.027 1. BD ( 1)Al 1 -Cl 2 / 86. BD*( 1)Al 1 -Cl 3 1.96 0.80 0.036 1. BD ( 1)Al 1 -Cl 2 / 87. BD*( 1)Al 1 -Br 4 1.71 0.77 0.033 2. BD ( 1)Al 1 -Cl 3 / 43. RY*( 1)Al 1 0.72 1.24 0.027 2. BD ( 1)Al 1 -Cl 3 / 85. BD*( 1)Al 1 -Cl 2 1.96 0.80 0.036 2. BD ( 1)Al 1 -Cl 3 / 87. BD*( 1)Al 1 -Br 4 1.71 0.77 0.033 3. BD ( 1)Al 1 -Br 4 / 44. RY*( 2)Al 1 1.12 1.24 0.033 3. BD ( 1)Al 1 -Br 4 / 85. BD*( 1)Al 1 -Cl 2 2.04 0.76 0.036 3. BD ( 1)Al 1 -Br 4 / 86. BD*( 1)Al 1 -Cl 3 2.04 0.76 0.036 6. CR ( 3)Al 1 / 33. LP*( 1)Al 1 0.54 2.71 0.036 10. CR ( 2)Cl 2 / 43. RY*( 1)Al 1 1.17 10.84 0.101 15. CR ( 2)Cl 3 / 43. RY*( 1)Al 1 1.17 10.84 0.101 20. CR ( 2)Br 4 / 44. RY*( 2)Al 1 2.14 68.64 0.344 20. CR ( 2)Br 4 / 47. RY*( 5)Al 1 1.10 68.25 0.245 20. CR ( 2)Br 4 / 50. RY*( 8)Al 1 0.60 68.39 0.181 33. LP*( 1)Al 1 / 51. RY*( 9)Al 1 0.68 0.23 0.031 34. LP ( 1)Cl 2 / 43. RY*( 1)Al 1 1.08 1.46 0.036 34. LP ( 1)Cl 2 / 48. RY*( 6)Al 1 0.57 1.12 0.023 34. LP ( 1)Cl 2 / 86. BD*( 1)Al 1 -Cl 3 0.70 1.02 0.024 34. LP ( 1)Cl 2 / 87. BD*( 1)Al 1 -Br 4 0.93 1.00 0.028 35. LP ( 2)Cl 2 / 43. RY*( 1)Al 1 0.51 0.90 0.019 35. LP ( 2)Cl 2 / 44. RY*( 2)Al 1 1.50 0.94 0.034 35. LP ( 2)Cl 2 / 86. BD*( 1)Al 1 -Cl 3 5.45 0.47 0.045 35. LP ( 2)Cl 2 / 87. BD*( 1)Al 1 -Br 4 5.49 0.44 0.044 36. LP ( 3)Cl 2 / 33. LP*( 1)Al 1 17.56 0.26 0.063 36. LP ( 3)Cl 2 / 45. RY*( 3)Al 1 1.88 0.81 0.036 36. LP ( 3)Cl 2 / 46. RY*( 4)Al 1 0.73 0.82 0.022 37. LP ( 1)Cl 3 / 43. RY*( 1)Al 1 1.08 1.46 0.036 37. LP ( 1)Cl 3 / 48. RY*( 6)Al 1 0.57 1.12 0.023 37. LP ( 1)Cl 3 / 85. BD*( 1)Al 1 -Cl 2 0.70 1.02 0.024 37. LP ( 1)Cl 3 / 87. BD*( 1)Al 1 -Br 4 0.93 1.00 0.028 38. LP ( 2)Cl 3 / 43. RY*( 1)Al 1 0.51 0.90 0.019 38. LP ( 2)Cl 3 / 44. RY*( 2)Al 1 1.50 0.94 0.034 38. LP ( 2)Cl 3 / 85. BD*( 1)Al 1 -Cl 2 5.45 0.47 0.045 38. LP ( 2)Cl 3 / 87. BD*( 1)Al 1 -Br 4 5.49 0.44 0.044 39. LP ( 3)Cl 3 / 33. LP*( 1)Al 1 17.56 0.26 0.063 39. LP ( 3)Cl 3 / 45. RY*( 3)Al 1 1.88 0.81 0.036 39. LP ( 3)Cl 3 / 46. RY*( 4)Al 1 0.73 0.82 0.022 40. LP ( 1)Br 4 / 44. RY*( 2)Al 1 1.67 1.56 0.046 40. LP ( 1)Br 4 / 47. RY*( 5)Al 1 1.41 1.18 0.036 40. LP ( 1)Br 4 / 85. BD*( 1)Al 1 -Cl 2 1.12 1.09 0.032 40. LP ( 1)Br 4 / 86. BD*( 1)Al 1 -Cl 3 1.12 1.09 0.032 41. LP ( 2)Br 4 / 43. RY*( 1)Al 1 2.08 0.88 0.039 41. LP ( 2)Br 4 / 48. RY*( 6)Al 1 0.57 0.54 0.016 41. LP ( 2)Br 4 / 85. BD*( 1)Al 1 -Cl 2 5.64 0.44 0.045 41. LP ( 2)Br 4 / 86. BD*( 1)Al 1 -Cl 3 5.64 0.44 0.045 42. LP ( 3)Br 4 / 33. LP*( 1)Al 1 18.99 0.24 0.063 42. LP ( 3)Br 4 / 46. RY*( 4)Al 1 2.24 0.80 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.98049 -0.67578 86(g),87(g),43(g) 2. BD ( 1)Al 1 -Cl 3 1.98049 -0.67578 85(g),87(g),43(g) 3. BD ( 1)Al 1 -Br 4 1.97598 -0.63487 85(g),86(g),44(g) 4. CR ( 1)Al 1 2.00000 -53.69965 5. CR ( 2)Al 1 1.99991 -6.65636 6. CR ( 3)Al 1 1.99985 -2.79112 33(g) 7. CR ( 4)Al 1 1.99996 -2.78362 8. CR ( 5)Al 1 1.99995 -2.78385 9. CR ( 1)Cl 2 2.00000 -100.44008 10. CR ( 2)Cl 2 1.99979 -10.27409 43(v) 11. CR ( 3)Cl 2 1.99999 -7.22467 12. CR ( 4)Cl 2 1.99996 -7.22715 13. CR ( 5)Cl 2 1.99998 -7.22510 14. CR ( 1)Cl 3 2.00000 -100.44008 15. CR ( 2)Cl 3 1.99979 -10.27409 43(v) 16. CR ( 3)Cl 3 1.99999 -7.22467 17. CR ( 4)Cl 3 1.99996 -7.22715 18. CR ( 5)Cl 3 1.99998 -7.22510 19. CR ( 1)Br 4 2.00000 -476.62566 20. CR ( 2)Br 4 1.99993 -68.03839 44(v),47(v),50(v) 21. CR ( 3)Br 4 1.99979 -8.36986 85(v),86(v) 22. CR ( 4)Br 4 2.00000 -55.73320 23. CR ( 5)Br 4 1.99999 -7.22007 24. CR ( 6)Br 4 2.00000 -55.73290 25. CR ( 7)Br 4 1.99999 -7.21908 26. CR ( 8)Br 4 1.99999 -55.73484 27. CR ( 9)Br 4 1.99990 -7.22515 28. CR ( 10)Br 4 2.00000 -2.66334 29. CR ( 11)Br 4 1.99998 -2.66913 30. CR ( 12)Br 4 1.99998 -2.66827 31. CR ( 13)Br 4 2.00000 -2.66334 32. CR ( 14)Br 4 1.99992 -2.67065 33. LP*( 1)Al 1 0.25759 -0.08194 51(g) 34. LP ( 1)Cl 2 1.98746 -0.89882 43(v),87(v),86(v),48(v) 35. LP ( 2)Cl 2 1.94611 -0.33930 87(v),86(v),44(v),43(v) 36. LP ( 3)Cl 2 1.91324 -0.34217 33(v),45(v),46(v) 37. LP ( 1)Cl 3 1.98746 -0.89882 43(v),87(v),85(v),48(v) 38. LP ( 2)Cl 3 1.94611 -0.33930 87(v),85(v),44(v),43(v) 39. LP ( 3)Cl 3 1.91324 -0.34217 33(v),45(v),46(v) 40. LP ( 1)Br 4 1.98610 -0.96054 44(v),47(v),85(v),86(v) 41. LP ( 2)Br 4 1.93865 -0.31827 85(v),86(v),43(v),48(v) 42. LP ( 3)Br 4 1.90041 -0.32142 33(v),46(v) 43. RY*( 1)Al 1 0.02216 0.56450 44. RY*( 2)Al 1 0.02001 0.60111 45. RY*( 3)Al 1 0.00768 0.46485 46. RY*( 4)Al 1 0.00758 0.47703 47. RY*( 5)Al 1 0.00286 0.21464 48. RY*( 6)Al 1 0.00193 0.22295 49. RY*( 7)Al 1 0.00009 1.22968 50. RY*( 8)Al 1 0.00009 0.35505 51. RY*( 9)Al 1 0.00002 0.14803 52. RY*( 10)Al 1 0.00001 1.06118 53. RY*( 1)Cl 2 0.00045 0.77842 54. RY*( 2)Cl 2 0.00017 0.49301 55. RY*( 3)Cl 2 0.00016 0.86400 56. RY*( 4)Cl 2 0.00005 0.72967 57. RY*( 5)Cl 2 0.00003 0.57744 58. RY*( 6)Cl 2 0.00000 0.85740 59. RY*( 7)Cl 2 0.00001 0.85276 60. RY*( 8)Cl 2 0.00000 0.80641 61. RY*( 9)Cl 2 0.00001 0.69012 62. RY*( 10)Cl 2 0.00000 4.20439 63. RY*( 1)Cl 3 0.00045 0.77842 64. RY*( 2)Cl 3 0.00017 0.49301 65. RY*( 3)Cl 3 0.00016 0.86400 66. RY*( 4)Cl 3 0.00005 0.72967 67. RY*( 5)Cl 3 0.00003 0.57744 68. RY*( 6)Cl 3 0.00000 0.85740 69. RY*( 7)Cl 3 0.00001 0.85276 70. RY*( 8)Cl 3 0.00000 0.80641 71. RY*( 9)Cl 3 0.00001 0.69012 72. RY*( 10)Cl 3 0.00000 4.20439 73. RY*( 1)Br 4 0.00057 2.90888 74. RY*( 2)Br 4 0.00017 0.52165 75. RY*( 3)Br 4 0.00011 0.55497 76. RY*( 4)Br 4 0.00006 0.51354 77. RY*( 5)Br 4 0.00004 0.44757 78. RY*( 6)Br 4 0.00001 0.54834 79. RY*( 7)Br 4 0.00002 4.11746 80. RY*( 8)Br 4 0.00000 39.08708 81. RY*( 9)Br 4 0.00001 0.50163 82. RY*( 10)Br 4 0.00000 19.50522 83. RY*( 11)Br 4 0.00000 1.09575 84. RY*( 12)Br 4 0.00001 20.50853 85. BD*( 1)Al 1 -Cl 2 0.07624 0.12587 86. BD*( 1)Al 1 -Cl 3 0.07624 0.12587 87. BD*( 1)Al 1 -Br 4 0.07047 0.09846 ------------------------------- Total Lewis 81.45429 ( 99.3345%) Valence non-Lewis 0.48055 ( 0.5860%) Rydberg non-Lewis 0.06516 ( 0.0795%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 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 --- -2.8059 -2.1897 -0.0151 -0.0125 0.0063 5.8241 Low frequencies --- 125.0193 137.5089 194.8968 Diagonal vibrational polarizability: 20.9159845 20.4086191 25.1751422 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 B2 A1 B1 Frequencies -- 125.0193 137.5089 194.8966 Red. masses -- 37.5875 39.2490 28.4857 Frc consts -- 0.3461 0.4373 0.6375 IR Inten -- 4.4140 6.7488 29.5225 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.17 0.55 0.00 0.44 0.47 -0.24 0.00 0.00 3 17 0.00 -0.17 -0.55 0.00 -0.44 0.47 -0.24 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.33 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 322.9660 570.5554 604.0967 Red. masses -- 40.0072 29.6689 29.1994 Frc consts -- 2.4587 5.6905 6.2782 IR Inten -- 3.2836 178.0978 173.6923 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.33 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 -0.29 0.00 0.24 -0.17 0.00 -0.32 0.19 3 17 0.00 -0.54 -0.29 0.00 -0.24 -0.17 0.00 -0.32 -0.19 4 35 0.00 0.00 0.37 0.00 0.00 -0.16 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 801.233261481.288872282.52213 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10810 0.05847 0.03795 Rotational constants (GHZ): 2.25245 1.21836 0.79068 Zero-point vibrational energy 11693.8 (Joules/Mol) 2.79487 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.87 197.84 280.41 464.68 820.90 (Kelvin) 869.16 Zero-point correction= 0.004454 (Hartree/Particle) Thermal correction to Energy= 0.009935 Thermal correction to Enthalpy= 0.010879 Thermal correction to Gibbs Free Energy= -0.026983 Sum of electronic and zero-point Energies= -3734.744052 Sum of electronic and thermal Energies= -3734.738570 Sum of electronic and thermal Enthalpies= -3734.737626 Sum of electronic and thermal Free Energies= -3734.775488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.234 15.400 79.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.006 Vibrational 4.457 9.438 10.281 Vibration 1 0.610 1.928 3.021 Vibration 2 0.614 1.916 2.838 Vibration 3 0.636 1.847 2.181 Vibration 4 0.708 1.629 1.295 Vibration 5 0.927 1.095 0.503 Vibration 6 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.257778D+13 12.411246 28.577949 Total V=0 0.288337D+15 14.459900 33.295150 Vib (Bot) 0.954772D-01 -1.020101 -2.348868 Vib (Bot) 1 0.163267D+01 0.212898 0.490217 Vib (Bot) 2 0.147969D+01 0.170172 0.391836 Vib (Bot) 3 0.102506D+01 0.010747 0.024747 Vib (Bot) 4 0.581015D+00 -0.235812 -0.542978 Vib (Bot) 5 0.269599D+00 -0.569282 -1.310821 Vib (Bot) 6 0.246137D+00 -0.608824 -1.401869 Vib (V=0) 0.106796D+02 1.028554 2.368333 Vib (V=0) 1 0.220752D+01 0.343904 0.791868 Vib (V=0) 2 0.206189D+01 0.314265 0.723623 Vib (V=0) 3 0.164050D+01 0.214976 0.495001 Vib (V=0) 4 0.126654D+01 0.102618 0.236286 Vib (V=0) 5 0.106805D+01 0.028593 0.065837 Vib (V=0) 6 0.105730D+01 0.024198 0.055718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.294594D+06 5.469223 12.593352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000042241 2 17 0.000000000 -0.000029703 0.000006122 3 17 0.000000000 0.000029703 0.000006122 4 35 0.000000000 0.000000000 0.000029996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042241 RMS 0.000019416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.03200 Y1 0.00000 0.25143 Z1 0.00000 0.00000 0.25067 X2 -0.01081 0.00000 0.00000 0.00367 Y2 0.00000 -0.12091 0.06676 0.00000 0.13074 Z2 0.00000 0.06706 -0.05182 0.00000 -0.07158 X3 -0.01081 0.00000 0.00000 0.00362 0.00000 Y3 0.00000 -0.12091 -0.06676 0.00000 -0.00963 Z3 0.00000 -0.06706 -0.05182 0.00000 0.00183 X4 -0.01039 0.00000 0.00000 0.00351 0.00000 Y4 0.00000 -0.00961 0.00000 0.00000 -0.00020 Z4 0.00000 0.00000 -0.14703 0.00000 0.00300 Z2 X3 Y3 Z3 X4 Z2 0.05510 X3 0.00000 0.00367 Y3 -0.00183 0.00000 0.13074 Z3 0.00289 0.00000 0.07158 0.05510 X4 0.00000 0.00351 0.00000 0.00000 0.00337 Y4 0.00634 0.00000 -0.00020 -0.00634 0.00000 Z4 -0.00617 0.00000 -0.00300 -0.00617 0.00000 Y4 Z4 Y4 0.01001 Z4 0.00000 0.15937 ITU= 0 Eigenvalues --- 0.02448 0.02855 0.04212 0.17714 0.39232 Eigenvalues --- 0.40853 Angle between quadratic step and forces= 59.49 degrees. ClnCor: largest displacement from symmetrization is 2.31D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-29 for atom 1. TrRot= 0.000000 0.000000 0.000027 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.94769 -0.00004 0.00000 0.00010 0.00012 -0.94756 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.38473 -0.00003 0.00000 -0.00038 -0.00038 3.38435 Z2 -2.98748 0.00001 0.00000 -0.00024 -0.00021 -2.98769 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.38473 0.00003 0.00000 0.00038 0.00038 -3.38435 Z3 -2.98748 0.00001 0.00000 -0.00024 -0.00021 -2.98769 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.25412 0.00003 0.00000 0.00027 0.00030 3.25442 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.193971D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d,p)|Al1Br1Cl2|XX516| 15-May-2018|0||# freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(n bo,full) geom=connectivity||Title Card Required||0,1|Al,0.,0.,-0.50149 5|Cl,0.,1.791121,-1.580905|Cl,0.,-1.791121,-1.580905|Br,0.,0.,1.722006 ||Version=EM64W-G09RevD.01|State=1-A1|HF=-3734.7485055|RMSD=4.114e-009 |RMSF=1.942e-005|ZeroPoint=0.0044539|Thermal=0.0099352|Dipole=0.,0.,0. 27203|DipoleDeriv=0.8159687,0.,0.,0.,1.9301019,0.,0.,0.,2.0668322,-0.2 964533,0.,0.,0.,-0.8261005,0.2917856,0.,0.2851314,-0.5859577,-0.296453 3,0.,0.,0.,-0.8261005,-0.2917856,0.,-0.2851314,-0.5859577,-0.2230621,0 .,0.,0.,-0.2779009,0.,0.,0.,-0.8949168|Polar=37.3789502,0.,60.246998,0 .,0.,66.2315437|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.03200156,0.,0 .25142865,0.,0.,0.25066713,-0.01080576,0.,0.,0.00366943,0.,-0.12090837 ,0.06675724,0.,0.13073697,0.,0.06706257,-0.05181867,0.,-0.07158039,0.0 5509821,-0.01080576,0.,0.,0.00362454,0.,0.,0.00366943,0.,-0.12090837,- 0.06675724,0.,-0.00963060,-0.00182590,0.,0.13073697,0.,-0.06706257,-0. 05181867,0.,0.00182590,0.00289286,0.,0.07158039,0.05509821,-0.01039004 ,0.,0.,0.00351179,0.,0.,0.00351179,0.,0.,0.00336646,0.,-0.00961191,0., 0.,-0.00019800,0.00634371,0.,-0.00019800,-0.00634371,0.,0.01000790,0., 0.,-0.14702980,0.,0.00299724,-0.00617240,0.,-0.00299724,-0.00617240,0. ,0.,0.15937459||0.,0.,0.00004224,0.,0.00002970,-0.00000612,0.,-0.00002 970,-0.00000612,0.,0.,-0.00003000|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 15:30:56 2018.