Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8000. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ard16\MO_lab\project\ard16_monomer1_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------- Monomer ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53965 Cl 0. 1.87876 -1.64235 Cl 0. -1.87876 -1.64235 Br 0. 0. 1.79587 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 -0.539653 2 17 0 0.000000 1.878761 -1.642354 3 17 0 0.000000 -1.878761 -1.642354 4 35 0 0.000000 0.000000 1.795872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.178461 0.000000 3 Cl 2.178461 3.757522 0.000000 4 Br 2.335525 3.918053 3.918053 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 -0.539653 2 17 0 0.000000 1.878761 -1.642354 3 17 0 0.000000 -1.878761 -1.642354 4 35 0 0.000000 0.000000 1.795872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0472116 1.1226515 0.7250487 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.0972291473 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.73D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2190010500 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 3.7585 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 32 NOA= 12 NOB= 12 NVA= 20 NVB= 20 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 5 Len= 102 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=1001501. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-15 8.33D-09 XBig12= 8.43D+01 4.68D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-15 8.33D-09 XBig12= 7.75D+00 9.34D-01. 12 vectors produced by pass 2 Test12= 2.00D-15 8.33D-09 XBig12= 5.87D-02 9.17D-02. 12 vectors produced by pass 3 Test12= 2.00D-15 8.33D-09 XBig12= 1.93D-04 4.60D-03. 12 vectors produced by pass 4 Test12= 2.00D-15 8.33D-09 XBig12= 2.16D-07 2.14D-04. 6 vectors produced by pass 5 Test12= 2.00D-15 8.33D-09 XBig12= 1.62D-10 3.78D-06. 2 vectors produced by pass 6 Test12= 2.00D-15 8.33D-09 XBig12= 8.64D-14 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.42D-15 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 48.82 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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84702 -0.83498 -0.79586 -0.47423 -0.41040 Alpha occ. eigenvalues -- -0.40358 -0.37454 -0.35440 -0.35291 -0.35064 Alpha occ. eigenvalues -- -0.33581 -0.32892 Alpha virt. eigenvalues -- -0.11203 -0.08950 0.02575 0.03102 0.15922 Alpha virt. eigenvalues -- 0.16997 0.18767 0.48719 0.49717 0.52954 Alpha virt. eigenvalues -- 0.64968 0.66788 0.70666 0.72074 0.72818 Alpha virt. eigenvalues -- 0.73507 3.39604 7.17268 7.18957 18.60650 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84702 -0.83498 -0.79586 -0.47423 -0.41040 1 1 Al 1S 0.12197 0.00000 0.05911 0.35000 0.00000 2 2S 0.00221 0.00000 0.01342 0.19072 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.08971 0.00000 0.00000 0.28915 5 3PZ -0.04050 0.00000 0.07891 -0.00721 0.00000 6 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.01896 0.00000 0.00000 -0.00198 8 4PZ 0.00882 0.00000 -0.01286 -0.00082 0.00000 9 2 Cl 1S 0.39834 0.41568 -0.06672 -0.13690 -0.09659 10 2S 0.27750 0.29366 -0.05023 -0.15142 -0.10471 11 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 3PY -0.05502 -0.04895 0.00627 -0.19483 -0.24510 13 3PZ 0.03050 0.03138 0.00013 0.11293 0.22320 14 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PY -0.04395 -0.03822 0.00167 -0.17770 -0.21840 16 4PZ 0.02637 0.02234 -0.00078 0.10221 0.20642 17 3 Cl 1S 0.39834 -0.41568 -0.06672 -0.13690 0.09659 18 2S 0.27750 -0.29366 -0.05023 -0.15142 0.10471 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY 0.05502 -0.04895 -0.00627 0.19483 -0.24510 21 3PZ 0.03050 -0.03138 0.00013 0.11293 -0.22320 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.04395 -0.03822 -0.00167 0.17770 -0.21840 24 4PZ 0.02637 -0.02234 -0.00078 0.10221 -0.20642 25 4 Br 1S 0.03429 0.00000 0.27413 -0.06027 0.00000 26 2S 0.08807 0.00000 0.72722 -0.19779 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00365 0.00000 0.00000 0.09543 29 3PZ -0.01659 0.00000 -0.08189 -0.18539 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00001 0.00000 0.00000 0.08462 32 4PZ -0.01255 0.00000 -0.04469 -0.14282 0.00000 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.40358 -0.37454 -0.35440 -0.35291 -0.35064 1 1 Al 1S -0.03308 0.00000 -0.01803 0.00000 0.00000 2 2S -0.01969 0.00000 -0.01967 0.00000 0.00000 3 3PX 0.00000 0.19006 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01646 5 3PZ -0.30170 0.00000 -0.03793 0.00000 0.00000 6 4PX 0.00000 0.11169 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.09888 8 4PZ -0.01534 0.00000 0.10705 0.00000 0.00000 9 2 Cl 1S -0.04431 0.00000 -0.00587 0.00000 0.00357 10 2S -0.05148 0.00000 0.02123 0.00000 -0.03592 11 3PX 0.00000 0.32731 0.00000 0.37224 0.00000 12 3PY -0.21656 0.00000 0.08241 0.00000 0.26579 13 3PZ -0.04773 0.00000 0.33257 0.00000 0.23267 14 4PX 0.00000 0.32884 0.00000 0.41044 0.00000 15 4PY -0.20006 0.00000 0.07743 0.00000 0.29533 16 4PZ -0.05593 0.00000 0.35686 0.00000 0.23172 17 3 Cl 1S -0.04431 0.00000 -0.00587 0.00000 -0.00357 18 2S -0.05148 0.00000 0.02123 0.00000 0.03592 19 3PX 0.00000 0.32731 0.00000 -0.37224 0.00000 20 3PY 0.21656 0.00000 -0.08241 0.00000 0.26579 21 3PZ -0.04773 0.00000 0.33257 0.00000 -0.23267 22 4PX 0.00000 0.32884 0.00000 -0.41044 0.00000 23 4PY 0.20006 0.00000 -0.07743 0.00000 0.29533 24 4PZ -0.05593 0.00000 0.35686 0.00000 -0.23172 25 4 Br 1S 0.05643 0.00000 0.00860 0.00000 0.00000 26 2S 0.18594 0.00000 -0.00330 0.00000 0.00000 27 3PX 0.00000 0.15655 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.18334 29 3PZ 0.36511 0.00000 0.22005 0.00000 0.00000 30 4PX 0.00000 0.11924 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.16821 32 4PZ 0.27849 0.00000 0.20885 0.00000 0.00000 11 12 13 14 15 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33581 -0.32892 -0.11203 -0.08950 0.02575 1 1 Al 1S 0.00000 0.00000 0.44087 0.00000 0.00000 2 2S 0.00000 0.00000 0.98038 0.00000 0.00000 3 3PX 0.05608 0.00000 0.00000 0.60935 0.00000 4 3PY 0.00000 0.02440 0.00000 0.00000 0.49350 5 3PZ 0.00000 0.00000 0.02760 0.00000 0.00000 6 4PX 0.02447 0.00000 0.00000 0.55703 0.00000 7 4PY 0.00000 0.04862 0.00000 0.00000 1.24454 8 4PZ 0.00000 0.00000 -0.00883 0.00000 0.00000 9 2 Cl 1S 0.00000 -0.00229 -0.10586 0.00000 -0.15146 10 2S 0.00000 -0.02320 -0.26808 0.00000 -0.54749 11 3PX -0.12997 0.00000 0.00000 -0.16506 0.00000 12 3PY 0.00000 -0.03833 0.19178 0.00000 0.05081 13 3PZ 0.00000 -0.16244 -0.11547 0.00000 -0.13986 14 4PX -0.15022 0.00000 0.00000 -0.23831 0.00000 15 4PY 0.00000 -0.02807 0.31771 0.00000 0.20719 16 4PZ 0.00000 -0.17962 -0.18549 0.00000 -0.29081 17 3 Cl 1S 0.00000 0.00229 -0.10586 0.00000 0.15146 18 2S 0.00000 0.02320 -0.26808 0.00000 0.54749 19 3PX -0.12997 0.00000 0.00000 -0.16506 0.00000 20 3PY 0.00000 -0.03833 -0.19178 0.00000 0.05081 21 3PZ 0.00000 0.16244 -0.11547 0.00000 0.13986 22 4PX -0.15022 0.00000 0.00000 -0.23831 0.00000 23 4PY 0.00000 -0.02807 -0.31771 0.00000 0.20719 24 4PZ 0.00000 0.17962 -0.18549 0.00000 0.29081 25 4 Br 1S 0.00000 0.00000 -0.06181 0.00000 0.00000 26 2S 0.00000 0.00000 -0.30724 0.00000 0.00000 27 3PX 0.51038 0.00000 0.00000 -0.17297 0.00000 28 3PY 0.00000 0.50601 0.00000 0.00000 -0.19492 29 3PZ 0.00000 0.00000 0.27299 0.00000 0.00000 30 4PX 0.50021 0.00000 0.00000 -0.23467 0.00000 31 4PY 0.00000 0.47299 0.00000 0.00000 -0.29627 32 4PZ 0.00000 0.00000 0.41758 0.00000 0.00000 16 17 18 19 20 (A1)--V (B1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.03102 0.15922 0.16997 0.18767 0.48719 1 1 Al 1S -0.02357 0.00000 -0.01169 0.00000 -0.05618 2 2S -0.05428 0.00000 -0.03813 0.00000 0.77844 3 3PX 0.00000 -1.13396 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 1.41662 0.00000 5 3PZ 0.51479 0.00000 1.36934 0.00000 0.25572 6 4PX 0.00000 1.30536 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -1.30261 0.00000 8 4PZ 1.16294 0.00000 -1.30214 0.00000 0.09041 9 2 Cl 1S 0.09404 0.00000 0.01384 -0.01838 -0.02502 10 2S 0.32214 0.00000 -0.10861 0.19317 -0.10086 11 3PX 0.00000 -0.03873 0.00000 0.00000 0.00000 12 3PY -0.14613 0.00000 -0.07353 0.13584 -0.06346 13 3PZ -0.09804 0.00000 0.05496 -0.07715 0.14508 14 4PX 0.00000 -0.10165 0.00000 0.00000 0.00000 15 4PY -0.29948 0.00000 -0.12353 0.28820 0.08272 16 4PZ -0.09618 0.00000 0.16200 -0.12004 -0.16849 17 3 Cl 1S 0.09404 0.00000 0.01384 0.01838 -0.02502 18 2S 0.32214 0.00000 -0.10861 -0.19317 -0.10086 19 3PX 0.00000 -0.03873 0.00000 0.00000 0.00000 20 3PY 0.14613 0.00000 0.07353 0.13584 0.06346 21 3PZ -0.09804 0.00000 0.05496 0.07715 0.14508 22 4PX 0.00000 -0.10165 0.00000 0.00000 0.00000 23 4PY 0.29948 0.00000 0.12353 0.28820 -0.08272 24 4PZ -0.09618 0.00000 0.16200 0.12004 -0.16849 25 4 Br 1S -0.10247 0.00000 0.00655 0.00000 -0.05485 26 2S -0.64555 0.00000 0.27645 0.00000 -0.28507 27 3PX 0.00000 -0.06380 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.02690 0.00000 29 3PZ 0.14343 0.00000 0.16333 0.00000 -1.25113 30 4PX 0.00000 -0.11546 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.10525 0.00000 32 4PZ 0.42267 0.00000 0.27197 0.00000 1.57579 21 22 23 24 25 (B1)--V (B2)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.49717 0.52954 0.64968 0.66788 0.70666 1 1 Al 1S 0.00000 0.00000 0.00000 -0.06367 0.00000 2 2S 0.00000 0.00000 0.00000 0.73719 0.00000 3 3PX 0.03304 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 -0.06798 0.00000 0.00000 -0.36034 5 3PZ 0.00000 0.00000 0.00000 -0.33229 0.00000 6 4PX -0.29045 0.00000 0.00000 0.00000 0.00000 7 4PY 0.00000 -0.61941 0.00000 0.00000 -0.20623 8 4PZ 0.00000 0.00000 0.00000 -0.16536 0.00000 9 2 Cl 1S 0.00000 0.06889 0.00000 -0.10290 0.07659 10 2S 0.00000 0.20944 0.00000 -0.19435 0.11940 11 3PX 0.16579 0.00000 0.84210 0.00000 0.00000 12 3PY 0.00000 0.06385 0.00000 -0.81708 0.13271 13 3PZ 0.00000 -0.05307 0.00000 0.20490 -0.83860 14 4PX -0.09955 0.00000 -0.82944 0.00000 0.00000 15 4PY 0.00000 -0.10589 0.00000 1.00704 -0.25017 16 4PZ 0.00000 0.13220 0.00000 -0.26414 0.96163 17 3 Cl 1S 0.00000 -0.06889 0.00000 -0.10290 -0.07659 18 2S 0.00000 -0.20944 0.00000 -0.19435 -0.11940 19 3PX 0.16579 0.00000 -0.84210 0.00000 0.00000 20 3PY 0.00000 0.06385 0.00000 0.81708 0.13271 21 3PZ 0.00000 0.05307 0.00000 0.20490 0.83860 22 4PX -0.09955 0.00000 0.82944 0.00000 0.00000 23 4PY 0.00000 -0.10589 0.00000 -1.00704 -0.25017 24 4PZ 0.00000 -0.13220 0.00000 -0.26414 -0.96163 25 4 Br 1S 0.00000 0.00000 0.00000 0.00376 0.00000 26 2S 0.00000 0.00000 0.00000 -0.00581 0.00000 27 3PX -1.23893 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 -1.26814 0.00000 0.00000 0.10541 29 3PZ 0.00000 0.00000 0.00000 0.16622 0.00000 30 4PX 1.32297 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 1.45267 0.00000 0.00000 -0.05255 32 4PZ 0.00000 0.00000 0.00000 -0.22823 0.00000 26 27 28 29 30 (A1)--V (B2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 0.72074 0.72818 0.73507 3.39604 7.17268 1 1 Al 1S 0.01464 0.00000 0.00000 2.01546 0.07076 2 2S -0.11242 0.00000 0.00000 -1.87090 -1.41007 3 3PX 0.00000 0.00000 -0.00059 0.00000 0.00000 4 3PY 0.00000 0.36797 0.00000 0.00000 0.00000 5 3PZ 0.05574 0.00000 0.00000 -0.07931 0.26021 6 4PX 0.00000 0.00000 -0.52970 0.00000 0.00000 7 4PY 0.00000 -0.32405 0.00000 0.00000 0.00000 8 4PZ -0.59090 0.00000 0.00000 0.00309 0.65797 9 2 Cl 1S -0.02521 -0.01683 0.00000 0.08829 -1.51436 10 2S -0.07971 0.04076 0.00000 0.08629 2.16998 11 3PX 0.00000 0.00000 -0.84237 0.00000 0.00000 12 3PY -0.21332 -0.85140 0.00000 -0.14076 0.21099 13 3PZ -0.81864 -0.12846 0.00000 0.07624 -0.02181 14 4PX 0.00000 0.00000 0.95856 0.00000 0.00000 15 4PY 0.26319 0.97288 0.00000 0.30064 -0.61217 16 4PZ 0.90703 0.09030 0.00000 -0.16061 0.09341 17 3 Cl 1S -0.02521 0.01683 0.00000 0.08829 -1.51436 18 2S -0.07971 -0.04076 0.00000 0.08629 2.16998 19 3PX 0.00000 0.00000 -0.84237 0.00000 0.00000 20 3PY 0.21332 -0.85140 0.00000 0.14076 -0.21099 21 3PZ -0.81864 0.12846 0.00000 0.07624 -0.02181 22 4PX 0.00000 0.00000 0.95856 0.00000 0.00000 23 4PY -0.26319 0.97288 0.00000 -0.30064 0.61217 24 4PZ 0.90703 -0.09030 0.00000 -0.16061 0.09341 25 4 Br 1S 0.03760 0.00000 0.00000 0.02772 -0.00468 26 2S 0.26514 0.00000 0.00000 0.20253 -0.03964 27 3PX 0.00000 0.00000 -0.28160 0.00000 0.00000 28 3PY 0.00000 -0.09833 0.00000 0.00000 0.00000 29 3PZ -0.22238 0.00000 0.00000 -0.12693 0.02862 30 4PX 0.00000 0.00000 0.42540 0.00000 0.00000 31 4PY 0.00000 0.14245 0.00000 0.00000 0.00000 32 4PZ 0.15431 0.00000 0.00000 0.20166 -0.07252 31 32 (B2)--V (A1)--V Eigenvalues -- 7.18957 18.60650 1 1 Al 1S 0.00000 0.02919 2 2S 0.00000 -0.39591 3 3PX 0.00000 0.00000 4 3PY -0.40772 0.00000 5 3PZ 0.00000 -0.12722 6 4PX 0.00000 0.00000 7 4PY -1.17802 0.00000 8 4PZ 0.00000 -0.41072 9 2 Cl 1S -1.51995 0.00656 10 2S 2.21502 -0.02834 11 3PX 0.00000 0.00000 12 3PY 0.09380 -0.01705 13 3PZ -0.15713 -0.05125 14 4PX 0.00000 0.00000 15 4PY -0.30747 0.05147 16 4PZ 0.44769 0.13109 17 3 Cl 1S 1.51995 0.00656 18 2S -2.21502 -0.02834 19 3PX 0.00000 0.00000 20 3PY 0.09380 0.01705 21 3PZ 0.15713 -0.05125 22 4PX 0.00000 0.00000 23 4PY -0.30747 -0.05147 24 4PZ -0.44769 0.13109 25 4 Br 1S 0.00000 -1.45551 26 2S 0.00000 1.60985 27 3PX 0.00000 0.00000 28 3PY -0.18135 0.00000 29 3PZ 0.00000 0.10339 30 4PX 0.00000 0.00000 31 4PY 0.49559 0.00000 32 4PZ 0.00000 -0.34690 Density Matrix: 1 2 3 4 5 1 1 Al 1S 0.28458 2 2S 0.13764 0.07466 3 3PX 0.00000 0.00000 0.07854 4 3PY 0.00000 0.00000 0.00000 0.18504 5 3PZ 0.01573 0.01256 0.00000 0.00000 0.20076 6 4PX 0.00000 0.00000 0.04520 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00108 0.00000 8 4PZ -0.00279 -0.00423 0.00000 0.00000 -0.00160 9 2 Cl 1S -0.00340 -0.05027 0.00000 0.01873 -0.01364 10 2S -0.04160 -0.05669 0.00000 -0.01018 0.00123 11 3PX 0.00000 0.00000 0.10984 0.00000 0.00000 12 3PY -0.13770 -0.06910 0.00000 -0.14364 0.13268 13 3PZ 0.07767 0.03201 0.00000 0.13444 -0.00051 14 4PX 0.00000 0.00000 0.10815 0.00000 0.00000 15 4PY -0.12447 -0.06310 0.00000 -0.12480 0.12123 16 4PZ 0.06872 0.02725 0.00000 0.12224 0.00294 17 3 Cl 1S -0.00340 -0.05027 0.00000 -0.01873 -0.01364 18 2S -0.04160 -0.05669 0.00000 0.01018 0.00123 19 3PX 0.00000 0.00000 0.10984 0.00000 0.00000 20 3PY 0.13770 0.06910 0.00000 -0.14364 -0.13268 21 3PZ 0.07767 0.03201 0.00000 -0.13444 -0.00051 22 4PX 0.00000 0.00000 0.10815 0.00000 0.00000 23 4PY 0.12447 0.06310 0.00000 -0.12480 -0.12123 24 4PZ 0.06872 0.02725 0.00000 -0.12224 0.00294 25 4 Br 1S -0.00546 -0.01804 0.00000 0.00000 0.00665 26 2S -0.04318 -0.06274 0.00000 0.00000 -0.00146 27 3PX 0.00000 0.00000 0.11675 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.08657 0.00000 29 3PZ -0.17559 -0.09602 0.00000 0.00000 -0.24591 30 4PX 0.00000 0.00000 0.10143 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.07756 0.00000 32 4PZ -0.13428 -0.07491 0.00000 0.00000 -0.18787 6 7 8 9 10 6 4PX 0.02614 7 4PY 0.00000 0.02501 8 4PZ 0.00000 0.00000 0.02388 9 2 Cl 1S 0.00000 -0.01490 0.00907 0.73200 10 2S 0.00000 -0.02008 0.01256 0.53777 0.40918 11 3PX 0.06675 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 0.05167 0.02348 0.03562 0.05890 13 3PZ 0.00000 0.02814 0.07302 -0.02093 -0.03574 14 4PX 0.06610 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 0.05799 0.02219 0.04289 0.05652 16 4PZ 0.00000 0.02670 0.07844 -0.02492 -0.03374 17 3 Cl 1S 0.00000 0.01490 0.00907 0.00345 0.00934 18 2S 0.00000 0.02008 0.01256 0.00934 0.01306 19 3PX 0.06675 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 0.05167 -0.02348 -0.01817 -0.04836 21 3PZ 0.00000 -0.02814 0.07302 0.00831 0.03924 22 4PX 0.06610 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 0.05799 -0.02219 -0.01759 -0.04977 24 4PZ 0.00000 -0.02670 0.07844 0.01272 0.04309 25 4 Br 1S 0.00000 0.00000 -0.00624 0.00214 0.00430 26 2S 0.00000 0.00000 -0.02324 0.01084 0.01644 27 3PX 0.05994 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.08494 0.00000 -0.01641 -0.05449 29 3PZ 0.00000 0.00000 0.03803 0.01352 0.02691 30 4PX 0.05111 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.07892 0.00000 -0.01732 -0.05175 32 4PZ 0.00000 0.00000 0.03733 0.00794 0.02097 11 12 13 14 15 11 3PX 0.52518 12 3PY 0.00000 0.45859 13 3PZ 0.00000 0.05178 0.51578 14 4PX 0.55988 0.00000 0.00000 0.59833 15 4PY 0.00000 0.44345 0.07444 0.00000 0.43339 16 4PZ 0.00000 0.07388 0.52713 0.00000 0.09408 17 3 Cl 1S 0.00000 0.01817 0.00831 0.00000 0.01759 18 2S 0.00000 0.04836 0.03924 0.00000 0.04977 19 3PX -0.02908 0.00000 0.00000 -0.05125 0.00000 20 3PY 0.00000 0.07973 -0.00449 0.00000 0.09643 21 3PZ 0.00000 0.00449 -0.00951 0.00000 -0.01886 22 4PX -0.05125 0.00000 0.00000 -0.07550 0.00000 23 4PY 0.00000 0.09643 0.01886 0.00000 0.11527 24 4PZ 0.00000 0.00673 0.00767 0.00000 -0.01608 25 4 Br 1S 0.00000 0.00012 -0.01112 0.00000 -0.00193 26 2S 0.00000 -0.00458 -0.05906 0.00000 -0.00993 27 3PX -0.03018 0.00000 0.00000 -0.05038 0.00000 28 3PY 0.00000 0.01153 -0.03625 0.00000 0.03792 29 3PZ 0.00000 -0.04883 0.06861 0.00000 -0.04494 30 4PX -0.05196 0.00000 0.00000 -0.07186 0.00000 31 4PY 0.00000 0.01168 -0.03761 0.00000 0.03584 32 4PZ 0.00000 -0.02973 0.07929 0.00000 -0.02738 16 17 18 19 20 16 4PZ 0.54138 17 3 Cl 1S 0.01272 0.73200 18 2S 0.04309 0.53777 0.40918 19 3PX 0.00000 0.00000 0.00000 0.52518 20 3PY -0.00673 -0.03562 -0.05890 0.00000 0.45859 21 3PZ 0.00767 -0.02093 -0.03574 0.00000 -0.05178 22 4PX 0.00000 0.00000 0.00000 0.55988 0.00000 23 4PY 0.01608 -0.04289 -0.05652 0.00000 0.44345 24 4PZ 0.02511 -0.02492 -0.03374 0.00000 -0.07388 25 4 Br 1S -0.01112 0.00214 0.00430 0.00000 -0.00012 26 2S -0.06008 0.01084 0.01644 0.00000 0.00458 27 3PX 0.00000 0.00000 0.00000 -0.03018 0.00000 28 3PY -0.05725 0.01641 0.05449 0.00000 0.01153 29 3PZ 0.07757 0.01352 0.02691 0.00000 0.04883 30 4PX 0.00000 0.00000 0.00000 -0.05196 0.00000 31 4PY -0.05702 0.01732 0.05175 0.00000 0.01168 32 4PZ 0.08812 0.00794 0.02097 0.00000 0.02973 21 22 23 24 25 21 3PZ 0.51578 22 4PX 0.00000 0.59833 23 4PY -0.07444 0.00000 0.43339 24 4PZ 0.52713 0.00000 -0.09408 0.54138 25 4 Br 1S -0.01112 0.00000 0.00193 -0.01112 0.16643 26 2S -0.05906 0.00000 0.00993 -0.06008 0.44952 27 3PX 0.00000 -0.05038 0.00000 0.00000 0.00000 28 3PY 0.03625 0.00000 0.03792 0.05725 0.00000 29 3PZ 0.06861 0.00000 0.04494 0.07757 0.02131 30 4PX 0.00000 -0.07186 0.00000 0.00000 0.00000 31 4PY 0.03761 0.00000 0.03584 0.05702 0.00000 32 4PZ 0.07929 0.00000 0.02738 0.08812 0.02688 26 27 28 29 30 26 2S 1.22062 27 3PX 0.00000 0.56998 28 3PY 0.00000 0.00000 0.59756 29 3PZ 0.08564 0.00000 0.00000 0.44615 30 4PX 0.00000 0.54792 0.00000 0.00000 0.52886 31 4PY 0.00000 0.00000 0.55650 0.00000 0.00000 32 4PZ 0.09147 0.00000 0.00000 0.35596 0.00000 31 32 31 4PY 0.51835 32 4PZ 0.00000 0.28745 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 0.28458 2 2S 0.11731 0.07466 3 3PX 0.00000 0.00000 0.07854 4 3PY 0.00000 0.00000 0.00000 0.18504 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.20076 6 4PX 0.00000 0.00000 0.02892 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00069 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00102 9 2 Cl 1S -0.00043 -0.01097 0.00000 0.00378 0.00162 10 2S -0.01077 -0.02206 0.00000 -0.00316 -0.00022 11 3PX 0.00000 0.00000 0.00574 0.00000 0.00000 12 3PY 0.01465 0.00603 0.00000 0.02135 0.01564 13 3PZ 0.00485 0.00164 0.00000 0.01585 0.00001 14 4PX 0.00000 0.00000 0.02159 0.00000 0.00000 15 4PY 0.04235 0.01857 0.00000 0.03487 0.03408 16 4PZ 0.01372 0.00471 0.00000 0.03437 0.00010 17 3 Cl 1S -0.00043 -0.01097 0.00000 0.00378 0.00162 18 2S -0.01077 -0.02206 0.00000 -0.00316 -0.00022 19 3PX 0.00000 0.00000 0.00574 0.00000 0.00000 20 3PY 0.01465 0.00603 0.00000 0.02135 0.01564 21 3PZ 0.00485 0.00164 0.00000 0.01585 0.00001 22 4PX 0.00000 0.00000 0.02159 0.00000 0.00000 23 4PY 0.04235 0.01857 0.00000 0.03487 0.03408 24 4PZ 0.01372 0.00471 0.00000 0.03437 0.00010 25 4 Br 1S -0.00043 -0.00289 0.00000 0.00000 0.00103 26 2S -0.00807 -0.01977 0.00000 0.00000 -0.00042 27 3PX 0.00000 0.00000 0.00680 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00504 0.00000 29 3PZ 0.02584 0.01344 0.00000 0.00000 0.06264 30 4PX 0.00000 0.00000 0.01994 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01525 0.00000 32 4PZ 0.05620 0.03014 0.00000 0.00000 0.08037 6 7 8 9 10 6 4PX 0.02614 7 4PY 0.00000 0.02501 8 4PZ 0.00000 0.00000 0.02388 9 2 Cl 1S 0.00000 -0.00503 -0.00180 0.73200 10 2S 0.00000 -0.01012 -0.00372 0.45662 0.40918 11 3PX 0.00627 0.00000 0.00000 0.00000 0.00000 12 3PY 0.00000 -0.00165 0.00173 0.00000 0.00000 13 3PZ 0.00000 0.00208 0.00370 0.00000 0.00000 14 4PX 0.02129 0.00000 0.00000 0.00000 0.00000 15 4PY 0.00000 -0.00203 0.00465 0.00000 0.00000 16 4PZ 0.00000 0.00559 0.01561 0.00000 0.00000 17 3 Cl 1S 0.00000 -0.00503 -0.00180 0.00000 0.00002 18 2S 0.00000 -0.01012 -0.00372 0.00002 0.00021 19 3PX 0.00627 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 -0.00165 0.00173 0.00000 -0.00012 21 3PZ 0.00000 0.00208 0.00370 0.00000 0.00000 22 4PX 0.02129 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00000 -0.00203 0.00465 -0.00011 -0.00186 24 4PZ 0.00000 0.00559 0.01561 0.00000 0.00000 25 4 Br 1S 0.00000 0.00000 -0.00194 0.00000 0.00000 26 2S 0.00000 0.00000 -0.01240 0.00001 0.00013 27 3PX 0.00740 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.01049 0.00000 0.00000 -0.00009 29 3PZ 0.00000 0.00000 -0.00468 0.00000 -0.00008 30 4PX 0.01840 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.02841 0.00000 -0.00009 -0.00123 32 4PZ 0.00000 0.00000 -0.00793 -0.00008 -0.00091 11 12 13 14 15 11 3PX 0.52518 12 3PY 0.00000 0.45859 13 3PZ 0.00000 0.00000 0.51578 14 4PX 0.35703 0.00000 0.00000 0.59833 15 4PY 0.00000 0.28278 0.00000 0.00000 0.43339 16 4PZ 0.00000 0.00000 0.33614 0.00000 0.00000 17 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 18 2S 0.00000 -0.00012 0.00000 0.00000 -0.00186 19 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 20 3PY 0.00000 0.00000 0.00000 0.00000 -0.00066 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX -0.00003 0.00000 0.00000 -0.00077 0.00000 23 4PY 0.00000 -0.00066 0.00000 0.00000 -0.00960 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 -0.00004 0.00000 0.00009 27 3PX 0.00000 0.00000 0.00000 -0.00003 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00006 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 30 4PX -0.00005 0.00000 0.00000 -0.00096 0.00000 31 4PY 0.00000 -0.00002 -0.00021 0.00000 -0.00046 32 4PZ 0.00000 -0.00016 -0.00071 0.00000 -0.00132 16 17 18 19 20 16 4PZ 0.54138 17 3 Cl 1S 0.00000 0.73200 18 2S 0.00000 0.45662 0.40918 19 3PX 0.00000 0.00000 0.00000 0.52518 20 3PY 0.00000 0.00000 0.00000 0.00000 0.45859 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 0.35703 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.28278 24 4PZ 0.00026 0.00000 0.00000 0.00000 0.00000 25 4 Br 1S -0.00003 0.00000 0.00000 0.00000 0.00000 26 2S -0.00104 0.00001 0.00013 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00023 0.00000 -0.00009 0.00000 0.00000 29 3PZ -0.00053 0.00000 -0.00008 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 31 4PY -0.00274 -0.00009 -0.00123 0.00000 -0.00002 32 4PZ -0.00658 -0.00008 -0.00091 0.00000 -0.00016 21 22 23 24 25 21 3PZ 0.51578 22 4PX 0.00000 0.59833 23 4PY 0.00000 0.00000 0.43339 24 4PZ 0.33614 0.00000 0.00000 0.54138 25 4 Br 1S 0.00000 0.00000 0.00000 -0.00003 0.16643 26 2S -0.00004 0.00000 0.00009 -0.00104 0.32438 27 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 -0.00006 -0.00023 0.00000 29 3PZ 0.00000 0.00000 -0.00018 -0.00053 0.00000 30 4PX 0.00000 -0.00096 0.00000 0.00000 0.00000 31 4PY -0.00021 0.00000 -0.00046 -0.00274 0.00000 32 4PZ -0.00071 0.00000 -0.00132 -0.00658 0.00000 26 27 28 29 30 26 2S 1.22062 27 3PX 0.00000 0.56998 28 3PY 0.00000 0.00000 0.59756 29 3PZ 0.00000 0.00000 0.00000 0.44615 30 4PX 0.00000 0.37236 0.00000 0.00000 0.52886 31 4PY 0.00000 0.00000 0.37820 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.24191 0.00000 31 32 31 4PY 0.51835 32 4PZ 0.00000 0.28745 Gross orbital populations: 1 1 1 Al 1S 0.60418 2 2S 0.20871 3 3PX 0.18884 4 3PY 0.42015 5 3PZ 0.44583 6 4PX 0.13598 7 4PY 0.04230 8 4PZ 0.03627 9 2 Cl 1S 1.17554 10 2S 0.81183 11 3PX 0.89414 12 3PY 0.79817 13 3PZ 0.87909 14 4PX 0.99644 15 4PY 0.83451 16 4PZ 0.94074 17 3 Cl 1S 1.17554 18 2S 0.81183 19 3PX 0.89414 20 3PY 0.79817 21 3PZ 0.87909 22 4PX 0.99644 23 4PY 0.83451 24 4PZ 0.94074 25 4 Br 1S 0.48654 26 2S 1.50266 27 3PX 0.95648 28 3PY 0.99053 29 3PZ 0.78373 30 4PX 0.93754 31 4PY 0.93069 32 4PZ 0.66863 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190398 0.284490 0.284490 0.322884 2 Cl 0.284490 7.078971 -0.015398 -0.017594 3 Cl 0.284490 -0.015398 7.078971 -0.017594 4 Br 0.322884 -0.017594 -0.017594 6.969105 Mulliken charges: 1 1 Al 0.917739 2 Cl -0.330469 3 Cl -0.330469 4 Br -0.256801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917739 2 Cl -0.330469 3 Cl -0.330469 4 Br -0.256801 APT charges: 1 1 Al 1.503222 2 Cl -0.522928 3 Cl -0.522928 4 Br -0.457366 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.503222 2 Cl -0.522928 3 Cl -0.522928 4 Br -0.457366 Electronic spatial extent (au): = 517.4797 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5304 Tot= 0.5304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5456 YY= -59.1344 ZZ= -57.9754 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3395 YY= -4.2492 ZZ= -3.0903 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.2176 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6752 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5380 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6065 YYYY= -609.8210 ZZZZ= -789.7429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.0283 XXZZ= -142.0461 YYZZ= -248.2242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.509722914727D+01 E-N=-1.599914087762D+02 KE= 1.639250371031D+01 Symmetry A1 KE= 6.072658203276D+00 Symmetry A2 KE= 1.745608648407D+00 Symmetry B1 KE= 2.792604679836D+00 Symmetry B2 KE= 5.781632178793D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -0.847021 0.507001 2 (B2)--O -0.834981 0.551781 3 (A1)--O -0.795855 0.457723 4 (A1)--O -0.474231 0.564883 5 (B2)--O -0.410402 0.787016 6 (A1)--O -0.403577 0.673663 7 (B1)--O -0.374535 0.725138 8 (A1)--O -0.354401 0.833059 9 (A2)--O -0.352907 0.872804 10 (B2)--O -0.350643 0.841050 11 (B1)--O -0.335808 0.671164 12 (B2)--O -0.328920 0.710970 13 (A1)--V -0.112030 0.748590 14 (B1)--V -0.089497 0.544791 15 (B2)--V 0.025746 0.581790 16 (A1)--V 0.031021 0.612252 17 (B1)--V 0.159221 0.486953 18 (A1)--V 0.169975 0.691833 19 (B2)--V 0.187675 0.748507 20 (A1)--V 0.487194 1.165424 21 (B1)--V 0.497166 1.200537 22 (B2)--V 0.529545 1.193831 23 (A2)--V 0.649678 1.639241 24 (A1)--V 0.667882 1.595503 25 (B2)--V 0.706659 1.639441 26 (A1)--V 0.720744 1.674453 27 (B2)--V 0.728179 1.692401 28 (B1)--V 0.735070 1.658769 29 (A1)--V 3.396044 1.173474 30 (A1)--V 7.172675 2.745657 31 (B2)--V 7.189568 2.764875 32 (A1)--V 18.606501 4.319686 Total kinetic energy from orbitals= 1.639250371031D+01 Exact polarizability: 22.802 0.000 55.819 0.000 0.000 67.847 Approx polarizability: 24.744 0.000 80.854 0.000 0.000 100.380 ******************************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: Monomer Storage needed: 3230 in NPA, 4216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.69912 -0.17109 2 Al 1 S Ryd( 4S) 0.00003 3.19305 3 Al 1 px Val( 3p) 0.27918 -0.12425 4 Al 1 px Ryd( 4p) 0.00093 0.15519 5 Al 1 py Val( 3p) 0.31522 0.01498 6 Al 1 py Ryd( 4p) 0.00745 0.24246 7 Al 1 pz Val( 3p) 0.34525 0.00153 8 Al 1 pz Ryd( 4p) 0.00927 0.25459 9 Cl 2 S Val( 3S) 1.91813 -0.77449 10 Cl 2 S Ryd( 4S) 0.00037 6.81369 11 Cl 2 px Val( 3p) 1.90666 -0.34801 12 Cl 2 px Ryd( 4p) 0.00010 0.68691 13 Cl 2 py Val( 3p) 1.76494 -0.35742 14 Cl 2 py Ryd( 4p) 0.00028 0.87843 15 Cl 2 pz Val( 3p) 1.88394 -0.34920 16 Cl 2 pz Ryd( 4p) 0.00011 0.78875 17 Cl 3 S Val( 3S) 1.91813 -0.77449 18 Cl 3 S Ryd( 4S) 0.00037 6.81369 19 Cl 3 px Val( 3p) 1.90666 -0.34801 20 Cl 3 px Ryd( 4p) 0.00010 0.68691 21 Cl 3 py Val( 3p) 1.76494 -0.35742 22 Cl 3 py Ryd( 4p) 0.00028 0.87843 23 Cl 3 pz Val( 3p) 1.88394 -0.34920 24 Cl 3 pz Ryd( 4p) 0.00011 0.78875 25 Br 4 S Val( 4S) 1.92087 -0.73863 26 Br 4 S Ryd( 5S) 0.00012 18.36904 27 Br 4 px Val( 4p) 1.90618 -0.32731 28 Br 4 px Ryd( 5p) 0.00020 0.50695 29 Br 4 py Val( 4p) 1.94741 -0.32355 30 Br 4 py Ryd( 5p) 0.00005 0.57584 31 Br 4 pz Val( 4p) 1.61915 -0.33291 32 Br 4 pz Ryd( 5p) 0.00054 0.62251 [ 58 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34355 10.00000 1.63877 0.01768 11.65645 Cl 2 -0.47452 10.00000 7.47367 0.00085 17.47452 Cl 3 -0.47452 10.00000 7.47367 0.00085 17.47452 Br 4 -0.39452 28.00000 7.39361 0.00091 35.39452 ======================================================================= * Total * 0.00000 58.00000 23.97972 0.02028 82.00000 Natural Population -------------------------------------------------------- Effective Core 58.00000 Valence 23.97972 ( 99.9155% of 24) Natural Minimal Basis 81.97972 ( 99.9753% of 82) Natural Rydberg Basis 0.02028 ( 0.0247% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.70)3p( 0.94)4p( 0.02) Cl 2 [core]3S( 1.92)3p( 5.56) Cl 3 [core]3S( 1.92)3p( 5.56) Br 4 [core]4S( 1.92)4p( 5.47) 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 81.42489 0.57511 0 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 58.00000 Valence Lewis 23.42489 ( 97.604% of 24) ================== ============================ Total Lewis 81.42489 ( 99.299% of 82) ----------------------------------------------------- Valence non-Lewis 0.55410 ( 0.676% of 82) Rydberg non-Lewis 0.02101 ( 0.026% of 82) ================== ============================ Total non-Lewis 0.57511 ( 0.701% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97221) BD ( 1)Al 1 -Cl 2 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5765 -0.0037 0.0000 0.0000 -0.7046 -0.0600 0.4077 0.0376 ( 82.07%) 0.9059*Cl 2 s( 19.21%)p 4.21( 80.79%) -0.4383 0.0054 0.0000 0.0000 0.7752 0.0070 -0.4548 -0.0043 2. (1.97221) BD ( 1)Al 1 -Cl 3 ( 17.93%) 0.4234*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5765 0.0037 0.0000 0.0000 -0.7046 -0.0600 -0.4077 -0.0376 ( 82.07%) 0.9059*Cl 3 s( 19.21%)p 4.21( 80.79%) 0.4383 -0.0054 0.0000 0.0000 0.7752 0.0070 0.4548 0.0043 3. (1.96489) BD ( 1)Al 1 -Br 4 ( 21.80%) 0.4670*Al 1 s( 33.53%)p 1.98( 66.47%) -0.5790 0.0058 0.0000 0.0000 0.0000 0.0000 -0.8113 -0.0810 ( 78.20%) 0.8843*Br 4 s( 14.92%)p 5.70( 85.08%) -0.3862 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9223 0.0160 4. (0.28007) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9984 -0.0563 0.0000 0.0000 0.0000 0.0000 5. (1.98537) LP ( 1)Cl 2 s( 80.79%)p 0.24( 19.21%) 0.8988 0.0013 0.0000 0.0000 0.3772 -0.0005 -0.2231 0.0002 6. (1.94634) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0014 -0.0002 0.0000 0.0000 0.5066 -0.0009 0.8622 -0.0015 7. (1.90669) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 8. (1.98537) LP ( 1)Cl 3 s( 80.79%)p 0.24( 19.21%) 0.8988 0.0013 0.0000 0.0000 -0.3772 0.0005 -0.2231 0.0002 9. (1.94634) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0014 -0.0002 0.0000 0.0000 -0.5066 0.0009 0.8622 -0.0015 10. (1.90669) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0041 0.0000 0.0000 0.0000 0.0000 11. (1.98507) LP ( 1)Br 4 s( 85.08%)p 0.18( 14.92%) 0.9224 -0.0007 0.0000 0.0000 0.0000 0.0000 0.3863 -0.0020 12. (1.94744) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0040 0.0000 0.0000 13. (1.90627) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0069 0.0000 0.0000 0.0000 0.0000 14. (0.01049) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0036 0.0010 0.0000 0.0000 0.0000 0.0000 0.0968 -0.9953 15. (0.00869) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0849 0.9964 0.0000 0.0000 16. (0.00004) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 17. (0.00002) RY*( 4)Al 1 s( 99.99%)p 0.00( 0.01%) 18. (0.00037) RY*( 1)Cl 2 s( 94.40%)p 0.06( 5.60%) 0.0020 0.9716 0.0000 0.0000 -0.0058 0.0949 0.0033 -0.2167 19. (0.00024) RY*( 2)Cl 2 s( 3.45%)p28.00( 96.55%) -0.0038 0.1856 0.0000 0.0000 0.0051 -0.8739 -0.0031 0.4492 20. (0.00007) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 21. (0.00002) RY*( 4)Cl 2 s( 2.15%)p45.45( 97.85%) 22. (0.00037) RY*( 1)Cl 3 s( 94.40%)p 0.06( 5.60%) 0.0020 0.9716 0.0000 0.0000 0.0058 -0.0949 0.0033 -0.2167 23. (0.00024) RY*( 2)Cl 3 s( 3.45%)p28.00( 96.55%) -0.0038 0.1856 0.0000 0.0000 -0.0051 0.8739 -0.0031 0.4492 24. (0.00007) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 25. (0.00002) RY*( 4)Cl 3 s( 2.15%)p45.45( 97.85%) 26. (0.00016) RY*( 1)Br 4 s( 20.27%)p 3.93( 79.73%) -0.0074 0.4501 0.0000 0.0000 0.0000 0.0000 0.0141 -0.8928 27. (0.00011) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0069 1.0000 0.0000 0.0000 0.0000 0.0000 28. (0.00010) RY*( 3)Br 4 s( 79.74%)p 0.25( 20.26%) 29. (0.00002) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 30. (0.09369) BD*( 1)Al 1 -Cl 2 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) -0.5765 -0.0037 0.0000 0.0000 -0.7046 -0.0600 0.4077 0.0376 ( 17.93%) -0.4234*Cl 2 s( 19.21%)p 4.21( 80.79%) -0.4383 0.0054 0.0000 0.0000 0.7752 0.0070 -0.4548 -0.0043 31. (0.09369) BD*( 1)Al 1 -Cl 3 ( 82.07%) 0.9059*Al 1 s( 33.24%)p 2.01( 66.76%) 0.5765 0.0037 0.0000 0.0000 -0.7046 -0.0600 -0.4077 -0.0376 ( 17.93%) -0.4234*Cl 3 s( 19.21%)p 4.21( 80.79%) 0.4383 -0.0054 0.0000 0.0000 0.7752 0.0070 0.4548 0.0043 32. (0.08666) BD*( 1)Al 1 -Br 4 ( 78.20%) 0.8843*Al 1 s( 33.53%)p 1.98( 66.47%) -0.5790 0.0058 0.0000 0.0000 0.0000 0.0000 -0.8113 -0.0810 ( 21.80%) -0.4670*Br 4 s( 14.92%)p 5.70( 85.08%) -0.3862 -0.0036 0.0000 0.0000 0.0000 0.0000 0.9223 0.0160 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 ======================================================================================== 4. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 6. LP ( 2)Cl 2 -- -- 30.4 90.0 -- -- -- -- 7. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Cl 3 -- -- 30.4 270.0 -- -- -- -- 10. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 13. 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 / 17. RY*( 4)Al 1 0.94 3.77 0.054 1. BD ( 1)Al 1 -Cl 2 / 31. BD*( 1)Al 1 -Cl 3 3.28 0.67 0.042 1. BD ( 1)Al 1 -Cl 2 / 32. BD*( 1)Al 1 -Br 4 2.95 0.64 0.039 2. BD ( 1)Al 1 -Cl 3 / 17. RY*( 4)Al 1 0.94 3.77 0.054 2. BD ( 1)Al 1 -Cl 3 / 30. BD*( 1)Al 1 -Cl 2 3.28 0.67 0.042 2. BD ( 1)Al 1 -Cl 3 / 32. BD*( 1)Al 1 -Br 4 2.95 0.64 0.039 3. BD ( 1)Al 1 -Br 4 / 17. RY*( 4)Al 1 1.30 3.72 0.063 3. BD ( 1)Al 1 -Br 4 / 30. BD*( 1)Al 1 -Cl 2 3.97 0.62 0.045 3. BD ( 1)Al 1 -Br 4 / 31. BD*( 1)Al 1 -Cl 3 3.97 0.62 0.045 5. LP ( 1)Cl 2 / 14. RY*( 1)Al 1 0.62 0.93 0.022 5. LP ( 1)Cl 2 / 15. RY*( 2)Al 1 1.62 0.92 0.034 5. LP ( 1)Cl 2 / 32. BD*( 1)Al 1 -Br 4 0.59 0.73 0.019 6. LP ( 2)Cl 2 / 14. RY*( 1)Al 1 0.53 0.60 0.016 6. LP ( 2)Cl 2 / 22. RY*( 1)Cl 3 0.56 7.19 0.057 6. LP ( 2)Cl 2 / 26. RY*( 1)Br 4 0.51 5.48 0.048 6. LP ( 2)Cl 2 / 28. RY*( 3)Br 4 0.55 14.20 0.080 6. LP ( 2)Cl 2 / 31. BD*( 1)Al 1 -Cl 3 7.47 0.43 0.051 6. LP ( 2)Cl 2 / 32. BD*( 1)Al 1 -Br 4 6.96 0.40 0.047 7. LP ( 3)Cl 2 / 4. LP*( 1)Al 1 17.51 0.22 0.058 8. LP ( 1)Cl 3 / 14. RY*( 1)Al 1 0.62 0.93 0.022 8. LP ( 1)Cl 3 / 15. RY*( 2)Al 1 1.62 0.92 0.034 8. LP ( 1)Cl 3 / 32. BD*( 1)Al 1 -Br 4 0.59 0.73 0.019 9. LP ( 2)Cl 3 / 14. RY*( 1)Al 1 0.53 0.60 0.016 9. LP ( 2)Cl 3 / 18. RY*( 1)Cl 2 0.56 7.19 0.057 9. LP ( 2)Cl 3 / 26. RY*( 1)Br 4 0.51 5.48 0.048 9. LP ( 2)Cl 3 / 28. RY*( 3)Br 4 0.55 14.20 0.080 9. LP ( 2)Cl 3 / 30. BD*( 1)Al 1 -Cl 2 7.47 0.43 0.051 9. LP ( 2)Cl 3 / 32. BD*( 1)Al 1 -Br 4 6.96 0.40 0.047 10. LP ( 3)Cl 3 / 4. LP*( 1)Al 1 17.51 0.22 0.058 11. LP ( 1)Br 4 / 14. RY*( 1)Al 1 2.57 0.93 0.044 11. LP ( 1)Br 4 / 30. BD*( 1)Al 1 -Cl 2 0.57 0.75 0.019 11. LP ( 1)Br 4 / 31. BD*( 1)Al 1 -Cl 3 0.57 0.75 0.019 12. LP ( 2)Br 4 / 18. RY*( 1)Cl 2 0.70 7.17 0.064 12. LP ( 2)Br 4 / 22. RY*( 1)Cl 3 0.70 7.17 0.064 12. LP ( 2)Br 4 / 30. BD*( 1)Al 1 -Cl 2 6.98 0.41 0.048 12. LP ( 2)Br 4 / 31. BD*( 1)Al 1 -Cl 3 6.98 0.41 0.048 13. LP ( 3)Br 4 / 4. LP*( 1)Al 1 16.48 0.20 0.054 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.97221 -0.58247 31(g),32(g),17(g) 2. BD ( 1)Al 1 -Cl 3 1.97221 -0.58247 30(g),32(g),17(g) 3. BD ( 1)Al 1 -Br 4 1.96489 -0.53175 30(g),31(g),17(g) 4. LP*( 1)Al 1 0.28007 -0.12711 5. LP ( 1)Cl 2 1.98537 -0.67609 15(v),14(v),32(v),31(v) 6. LP ( 2)Cl 2 1.94634 -0.34476 31(v),32(v),22(r),28(r) 14(v),26(r) 7. LP ( 3)Cl 2 1.90669 -0.34805 4(v) 8. LP ( 1)Cl 3 1.98537 -0.67609 15(v),14(v),32(v),30(v) 9. LP ( 2)Cl 3 1.94634 -0.34476 30(v),32(v),18(r),28(r) 14(v),26(r) 10. LP ( 3)Cl 3 1.90669 -0.34805 4(v) 11. LP ( 1)Br 4 1.98507 -0.66950 14(v),30(v),31(v) 12. LP ( 2)Br 4 1.94744 -0.32362 30(v),31(v),18(r),22(r) 13. LP ( 3)Br 4 1.90627 -0.32738 4(v) 14. RY*( 1)Al 1 0.01049 0.25843 15. RY*( 2)Al 1 0.00869 0.24364 16. RY*( 3)Al 1 0.00004 0.15806 17. RY*( 4)Al 1 0.00002 3.19162 18. RY*( 1)Cl 2 0.00037 6.84219 19. RY*( 2)Cl 2 0.00024 0.76513 20. RY*( 3)Cl 2 0.00007 0.68695 21. RY*( 4)Cl 2 0.00002 0.87063 22. RY*( 1)Cl 3 0.00037 6.84219 23. RY*( 2)Cl 3 0.00024 0.76513 24. RY*( 3)Cl 3 0.00007 0.68695 25. RY*( 4)Cl 3 0.00002 0.87063 26. RY*( 1)Br 4 0.00016 5.13271 27. RY*( 2)Br 4 0.00011 0.50702 28. RY*( 3)Br 4 0.00010 13.85591 29. RY*( 4)Br 4 0.00002 0.57591 30. BD*( 1)Al 1 -Cl 2 0.09369 0.08468 31. BD*( 1)Al 1 -Cl 3 0.09369 0.08468 32. BD*( 1)Al 1 -Br 4 0.08666 0.05537 ------------------------------- Total Lewis 81.42489 ( 99.2986%) Valence non-Lewis 0.55410 ( 0.6757%) Rydberg non-Lewis 0.02101 ( 0.0256%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 301. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -0.0001 0.0000 0.0000 3.7125 5.1765 6.2784 Low frequencies --- 108.1083 119.9091 168.6294 Diagonal vibrational polarizability: 40.2269959 27.9925620 34.9187909 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 -- 108.1078 119.9091 168.6293 Red. masses -- 37.6204 39.3769 28.4793 Frc consts -- 0.2591 0.3336 0.4771 IR Inten -- 7.6399 10.2327 42.5060 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 -0.26 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.43 0.48 -0.24 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.43 0.48 -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 -- 281.5410 508.5602 557.8012 Red. masses -- 39.7874 29.7177 29.1969 Frc consts -- 1.8581 4.5285 5.3524 IR Inten -- 5.3459 134.0840 120.2541 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.36 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 -0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.27 0.00 -0.26 -0.17 0.00 -0.32 -0.18 4 35 0.00 0.00 0.36 0.00 0.00 -0.15 0.00 0.00 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 -- 881.560641607.570352489.13099 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) 0.09825 0.05388 0.03480 Rotational constants (GHZ): 2.04721 1.12265 0.72505 Zero-point vibrational energy 10434.7 (Joules/Mol) 2.49396 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.54 172.52 242.62 405.07 731.70 (Kelvin) 802.55 Zero-point correction= 0.003974 (Hartree/Particle) Thermal correction to Energy= 0.009681 Thermal correction to Enthalpy= 0.010625 Thermal correction to Gibbs Free Energy= -0.027962 Sum of electronic and zero-point Energies= -45.215027 Sum of electronic and thermal Energies= -45.209320 Sum of electronic and thermal Enthalpies= -45.208376 Sum of electronic and thermal Free Energies= -45.246963 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.075 15.780 81.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.269 Vibrational 4.298 9.818 11.545 Vibration 1 0.606 1.943 3.303 Vibration 2 0.609 1.933 3.102 Vibration 3 0.625 1.881 2.451 Vibration 4 0.681 1.708 1.524 Vibration 5 0.864 1.231 0.637 Vibration 6 0.913 1.123 0.528 Q Log10(Q) Ln(Q) Total Bot 0.727038D+13 12.861557 29.614830 Total V=0 0.489371D+15 14.689638 33.824143 Vib (Bot) 0.235984D+00 -0.627117 -1.443990 Vib (Bot) 1 0.189527D+01 0.277671 0.639361 Vib (Bot) 2 0.170431D+01 0.231548 0.533158 Vib (Bot) 3 0.119562D+01 0.077592 0.178661 Vib (Bot) 4 0.682335D+00 -0.166003 -0.382235 Vib (Bot) 5 0.320710D+00 -0.493887 -1.137218 Vib (Bot) 6 0.279230D+00 -0.554037 -1.275718 Vib (V=0) 0.158842D+02 1.200964 2.765323 Vib (V=0) 1 0.246011D+01 0.390955 0.900208 Vib (V=0) 2 0.227614D+01 0.357198 0.822479 Vib (V=0) 3 0.179595D+01 0.254295 0.585536 Vib (V=0) 4 0.134592D+01 0.129019 0.297078 Vib (V=0) 5 0.109402D+01 0.039024 0.089855 Vib (V=0) 6 0.107269D+01 0.030473 0.070166 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.336164D+06 5.526551 12.725355 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000114909 2 17 0.000000000 -0.000042177 0.000078274 3 17 0.000000000 0.000042177 0.000078274 4 35 0.000000000 0.000000000 -0.000041639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114909 RMS 0.000050621 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 0.02393 Y1 0.00000 0.21414 Z1 0.00000 0.00000 0.19625 X2 -0.00814 0.00000 0.00000 0.00279 Y2 0.00000 -0.10373 0.05575 0.00000 0.10908 Z2 0.00000 0.05669 -0.04131 0.00000 -0.05858 X3 -0.00814 0.00000 0.00000 0.00276 0.00000 Y3 0.00000 -0.10373 -0.05575 0.00000 -0.00496 Z3 0.00000 -0.05669 -0.04131 0.00000 0.00298 X4 -0.00764 0.00000 0.00000 0.00259 0.00000 Y4 0.00000 -0.00668 0.00000 0.00000 -0.00040 Z4 0.00000 0.00000 -0.11363 0.00000 -0.00014 Z2 X3 Y3 Z3 X4 Z2 0.04343 X3 0.00000 0.00279 Y3 -0.00298 0.00000 0.10908 Z3 0.00114 0.00000 0.05858 0.04343 X4 0.00000 0.00259 0.00000 0.00000 0.00246 Y4 0.00487 0.00000 -0.00040 -0.00487 0.00000 Z4 -0.00326 0.00000 0.00014 -0.00326 0.00000 Y4 Z4 Y4 0.00749 Z4 0.00000 0.12015 ITU= 0 Eigenvalues --- 0.01882 0.02176 0.03107 0.13680 0.30961 Eigenvalues --- 0.34170 Angle between quadratic step and forces= 51.28 degrees. ClnCor: largest displacement from symmetrization is 3.20D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-28 for atom 4. TrRot= 0.000000 0.000000 0.000151 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 -1.01980 -0.00011 0.00000 -0.00175 -0.00160 -1.02139 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.55034 -0.00004 0.00000 0.00123 0.00123 3.55157 Z2 -3.10360 0.00008 0.00000 0.00153 0.00168 -3.10192 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.55034 0.00004 0.00000 -0.00123 -0.00123 -3.55157 Z3 -3.10360 0.00008 0.00000 0.00153 0.00168 -3.10192 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 3.39371 -0.00004 0.00000 -0.00191 -0.00176 3.39194 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-2.080889D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|LANL2DZ|Al1Br1Cl2|ARD16|17- May-2018|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||Mon omer||0,1|Al,0.,0.,-0.539653|Cl,0.,1.878761,-1.642354|Cl,0.,-1.878761, -1.642354|Br,0.,0.,1.795872||Version=EM64W-G09RevD.01|State=1-A1|HF=-4 5.2190011|RMSD=5.386e-009|RMSF=5.062e-005|ZeroPoint=0.0039744|Thermal= 0.0096812|Dipole=0.,0.,0.2086784|DipoleDeriv=0.9807025,0.,0.,0.,1.6746 985,0.,0.,0.,1.8542663,-0.349142,0.,0.,0.,-0.6561637,0.1463468,0.,0.13 04068,-0.5634792,-0.349142,0.,0.,0.,-0.6561637,-0.1463468,0.,-0.130406 8,-0.5634792,-0.2824186,0.,0.,0.,-0.362371,0.,0.,0.,-0.7273079|Polar=2 2.8018322,0.,55.819267,0.,0.,67.8474296|PG=C02V [C2(Al1Br1),SGV(Cl2)]| NImag=0||0.02392532,0.,0.21413959,0.,0.,0.19624657,-0.00814080,0.,0.,0 .00279268,0.,-0.10372732,0.05575184,0.,0.10908429,0.,0.05668764,-0.041 30678,0.,-0.05858447,0.04342759,-0.00814080,0.,0.,0.00275722,0.,0.,0.0 0279268,0.,-0.10372732,-0.05575184,0.,-0.00495655,-0.00297709,0.,0.109 08429,0.,-0.05668764,-0.04130678,0.,0.00297709,0.00113649,0.,0.0585844 7,0.04342759,-0.00764372,0.,0.,0.00259091,0.,0.,0.00259091,0.,0.,0.002 46190,0.,-0.00668495,0.,0.,-0.00040042,0.00487392,0.,-0.00040042,-0.00 487392,0.,0.00748579,0.,0.,-0.11363301,0.,-0.00014446,-0.00325731,0.,0 .00014446,-0.00325731,0.,0.,0.12014762||0.,0.,0.00011491,0.,0.00004218 ,-0.00007827,0.,-0.00004218,-0.00007827,0.,0.,0.00004164|||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 16:05:58 2018.