Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7236. 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 11-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ac5116\Documents\Labs\Year 2\year_2_norg_comp\Project\ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine pseudo=read ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53446 Cl 0. 1.80768 -1.58172 Cl 0. -1.80768 -1.58172 Br 0. 0. 1.73504 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089133 0.000000 3 Cl 2.089133 3.615368 0.000000 4 Br 2.269505 3.777388 3.777388 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113668 1.2048574 0.7799200 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8190964216 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. 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= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2833870. 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) = -1176.19014015 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=2800293. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.22D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 4.99D-06 7.21D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.07D-08 3.43D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.07D-11 1.42D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.49D-14 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.23 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53976-101.53976 -56.14800 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23330 -7.23328 -7.22899 -7.22898 -7.22815 Alpha occ. eigenvalues -- -7.22815 -4.23875 -2.79428 -2.79032 -2.78984 Alpha occ. eigenvalues -- -0.84466 -0.83292 -0.78137 -0.46804 -0.40754 Alpha occ. eigenvalues -- -0.39281 -0.36948 -0.35309 -0.35098 -0.34723 Alpha occ. eigenvalues -- -0.32711 -0.31730 Alpha virt. eigenvalues -- -0.07146 -0.05949 0.04771 0.05091 0.08900 Alpha virt. eigenvalues -- 0.14392 0.16492 0.17407 0.33294 0.33747 Alpha virt. eigenvalues -- 0.36290 0.37749 0.37981 0.45480 0.45955 Alpha virt. eigenvalues -- 0.46164 0.48495 0.53244 0.55039 0.56068 Alpha virt. eigenvalues -- 0.59623 0.61683 0.62010 0.65792 0.84732 Alpha virt. eigenvalues -- 0.84891 0.84923 0.85565 0.89706 0.91339 Alpha virt. eigenvalues -- 0.95076 0.99836 1.19895 1.27342 19.06119 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53976-101.53976 -56.14800 -9.47372 -9.47370 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 -0.00001 2 2S 0.00000 -0.00005 0.01094 0.00000 0.00030 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 0.00000 0.00000 0.00015 0.00000 5 2PZ 0.00000 0.00001 -0.00005 0.00000 -0.00006 6 3S 0.00000 -0.00028 -0.00409 0.00000 0.00128 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00000 0.00000 0.00165 0.00000 9 3PZ 0.00000 0.00025 0.00041 0.00000 -0.00118 10 4S 0.00000 -0.00164 0.00063 0.00000 0.00916 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00139 0.00000 0.00000 0.00769 0.00000 13 4PZ 0.00000 0.00081 0.00023 0.00000 -0.00449 14 5D 0 0.00000 -0.00007 -0.00006 0.00000 0.00039 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00005 0.00000 0.00000 0.00037 0.00000 17 5D+2 0.00000 0.00007 0.00047 0.00000 -0.00026 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.70462 0.70462 0.00000 -0.20200 -0.20201 20 2S 0.00899 0.00898 -0.00006 0.72666 0.72669 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY -0.00004 -0.00005 0.00004 -0.00228 -0.00226 23 2PZ 0.00004 0.00002 -0.00003 0.00126 0.00136 24 3S -0.00354 -0.00352 -0.00026 0.02940 0.02931 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00013 0.00016 -0.00014 -0.00090 -0.00106 27 3PZ -0.00014 -0.00003 0.00010 0.00088 0.00026 28 4S 0.00291 0.00294 0.00104 -0.01699 -0.01715 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00038 -0.00069 -0.00071 0.00204 0.00368 31 4PZ 0.00048 0.00013 0.00033 -0.00259 -0.00071 32 5D 0 0.00002 -0.00003 -0.00004 -0.00012 0.00010 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 -0.00003 -0.00022 -0.00001 -0.00002 35 5D+2 -0.00001 -0.00004 -0.00020 -0.00008 0.00009 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.70462 0.70462 0.00000 0.20200 -0.20201 38 2S -0.00899 0.00898 -0.00006 -0.72666 0.72669 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00004 0.00005 -0.00004 -0.00228 0.00226 41 2PZ -0.00004 0.00002 -0.00003 -0.00126 0.00136 42 3S 0.00354 -0.00352 -0.00026 -0.02940 0.02931 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00013 -0.00016 0.00014 -0.00090 0.00106 45 3PZ 0.00014 -0.00003 0.00010 -0.00088 0.00026 46 4S -0.00291 0.00294 0.00104 0.01699 -0.01715 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY -0.00038 0.00069 0.00071 0.00204 -0.00368 49 4PZ -0.00048 0.00013 0.00033 0.00259 -0.00071 50 5D 0 -0.00002 -0.00003 -0.00004 0.00012 0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 -0.00003 0.00003 0.00022 -0.00001 0.00002 53 5D+2 0.00001 -0.00004 -0.00020 0.00008 0.00009 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 56 2S 0.00000 0.00000 0.00019 0.00000 0.00001 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00013 0.00000 0.00000 0.00070 0.00000 59 3PZ 0.00000 -0.00002 -0.00009 0.00000 0.00010 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00045 0.00000 0.00000 -0.00243 0.00000 62 4PZ 0.00000 -0.00007 -0.00038 0.00000 0.00038 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23330 -7.23328 -7.22899 -7.22898 -7.22815 1 1 Al 1S 0.00000 0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00078 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00010 0.00000 0.00000 4 2PY -0.00044 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00023 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00060 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 8 3PY 0.00162 0.00000 0.00000 0.00000 0.00033 9 3PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00173 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00299 0.00000 0.00000 12 4PY -0.00024 0.00000 0.00000 0.00000 0.00303 13 4PZ 0.00000 0.00021 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00053 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00004 0.00000 0.00000 16 5D-1 -0.00259 0.00000 0.00000 0.00000 -0.00030 17 5D+2 0.00000 -0.00185 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00085 -0.00084 0.00000 0.00000 0.00001 20 2S 0.00312 0.00307 0.00000 0.00000 0.00005 21 2PX 0.00000 0.00000 0.70065 0.70071 0.00000 22 2PY 0.60477 0.60376 0.00000 0.00000 0.35334 23 2PZ -0.35325 -0.35515 0.00000 0.00000 0.60504 24 3S -0.00079 -0.00070 0.00000 0.00000 0.00059 25 3PX 0.00000 0.00000 0.02065 0.02032 0.00000 26 3PY 0.01869 0.01821 0.00000 0.00000 0.01051 27 3PZ -0.01077 -0.01084 0.00000 0.00000 0.01774 28 4S -0.00002 0.00074 0.00000 0.00000 -0.00211 29 4PX 0.00000 0.00000 -0.00663 -0.00562 0.00000 30 4PY -0.00508 -0.00507 0.00000 0.00000 -0.00307 31 4PZ 0.00280 0.00312 0.00000 0.00000 -0.00572 32 5D 0 0.00015 0.00001 0.00000 0.00000 0.00012 33 5D+1 0.00000 0.00000 0.00006 0.00010 0.00000 34 5D-1 0.00052 0.00041 0.00000 0.00000 -0.00003 35 5D+2 0.00046 0.00034 0.00000 0.00000 0.00007 36 5D-2 0.00000 0.00000 -0.00012 -0.00017 0.00000 37 3 Cl 1S 0.00085 -0.00084 0.00000 0.00000 -0.00001 38 2S -0.00312 0.00307 0.00000 0.00000 -0.00005 39 2PX 0.00000 0.00000 0.70065 -0.70071 0.00000 40 2PY 0.60477 -0.60376 0.00000 0.00000 0.35334 41 2PZ 0.35325 -0.35515 0.00000 0.00000 -0.60504 42 3S 0.00079 -0.00070 0.00000 0.00000 -0.00059 43 3PX 0.00000 0.00000 0.02065 -0.02032 0.00000 44 3PY 0.01869 -0.01821 0.00000 0.00000 0.01051 45 3PZ 0.01077 -0.01084 0.00000 0.00000 -0.01774 46 4S 0.00002 0.00074 0.00000 0.00000 0.00211 47 4PX 0.00000 0.00000 -0.00663 0.00562 0.00000 48 4PY -0.00508 0.00507 0.00000 0.00000 -0.00307 49 4PZ -0.00280 0.00312 0.00000 0.00000 0.00572 50 5D 0 -0.00015 0.00001 0.00000 0.00000 -0.00012 51 5D+1 0.00000 0.00000 0.00006 -0.00010 0.00000 52 5D-1 0.00052 -0.00041 0.00000 0.00000 -0.00003 53 5D+2 -0.00046 0.00034 0.00000 0.00000 -0.00007 54 5D-2 0.00000 0.00000 0.00012 -0.00017 0.00000 55 4 Br 1S 0.00000 0.00004 0.00000 0.00000 0.00000 56 2S 0.00000 0.00050 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 58 3PY 0.00020 0.00000 0.00000 0.00000 0.00003 59 3PZ 0.00000 -0.00034 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 -0.00101 0.00000 0.00000 61 4PY -0.00026 0.00000 0.00000 0.00000 -0.00042 62 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 11 12 13 14 15 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -7.22815 -4.23875 -2.79428 -2.79032 -2.78984 1 1 Al 1S -0.00001 -0.26240 0.00000 0.00013 0.00000 2 2S 0.00001 1.02673 0.00000 -0.00065 0.00000 3 2PX 0.00000 0.00000 0.99293 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99184 5 2PZ 0.00004 0.00059 0.00000 0.99189 0.00000 6 3S -0.00023 0.02751 0.00000 -0.00075 0.00000 7 3PX 0.00000 0.00000 0.02888 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03579 9 3PZ 0.00001 -0.00094 0.00000 0.03484 0.00000 10 4S -0.00116 -0.00572 0.00000 -0.00179 0.00000 11 4PX 0.00000 0.00000 -0.00852 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00585 13 4PZ 0.00393 -0.00083 0.00000 -0.00693 0.00000 14 5D 0 0.00013 0.00043 0.00000 0.00247 0.00000 15 5D+1 0.00000 0.00000 0.00010 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00299 17 5D+2 0.00028 -0.00147 0.00000 0.00164 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S -0.00002 0.00006 0.00000 -0.00015 0.00026 20 2S -0.00002 -0.00010 0.00000 0.00063 -0.00111 21 2PX 0.00000 0.00000 -0.00009 0.00000 0.00000 22 2PY 0.35530 0.00020 0.00000 -0.00065 0.00099 23 2PZ 0.60391 -0.00010 0.00000 0.00024 -0.00066 24 3S -0.00058 0.00093 0.00000 -0.00115 0.00185 25 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 26 3PY 0.01031 -0.00004 0.00000 0.00088 -0.00133 27 3PZ 0.01774 -0.00005 0.00000 -0.00035 0.00092 28 4S 0.00202 -0.00328 0.00000 0.00323 -0.00515 29 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 30 4PY -0.00351 0.00277 0.00000 -0.00318 0.00432 31 4PZ -0.00544 -0.00132 0.00000 0.00093 -0.00327 32 5D 0 0.00011 0.00005 0.00000 -0.00004 -0.00017 33 5D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 34 5D-1 -0.00011 0.00027 0.00000 0.00041 -0.00056 35 5D+2 0.00006 0.00025 0.00000 0.00024 -0.00057 36 5D-2 0.00000 0.00000 0.00013 0.00000 0.00000 37 3 Cl 1S -0.00002 0.00006 0.00000 -0.00015 -0.00026 38 2S -0.00002 -0.00010 0.00000 0.00063 0.00111 39 2PX 0.00000 0.00000 -0.00009 0.00000 0.00000 40 2PY -0.35530 -0.00020 0.00000 0.00065 0.00099 41 2PZ 0.60391 -0.00010 0.00000 0.00024 0.00066 42 3S -0.00058 0.00093 0.00000 -0.00115 -0.00185 43 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 44 3PY -0.01031 0.00004 0.00000 -0.00088 -0.00133 45 3PZ 0.01774 -0.00005 0.00000 -0.00035 -0.00092 46 4S 0.00202 -0.00328 0.00000 0.00323 0.00515 47 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 48 4PY 0.00351 -0.00277 0.00000 0.00318 0.00432 49 4PZ -0.00544 -0.00132 0.00000 0.00093 0.00327 50 5D 0 0.00011 0.00005 0.00000 -0.00004 0.00017 51 5D+1 0.00000 0.00000 -0.00007 0.00000 0.00000 52 5D-1 0.00011 -0.00027 0.00000 -0.00041 -0.00056 53 5D+2 0.00006 0.00025 0.00000 0.00024 0.00057 54 5D-2 0.00000 0.00000 -0.00013 0.00000 0.00000 55 4 Br 1S -0.00002 -0.00005 0.00000 0.00021 0.00000 56 2S -0.00147 -0.00056 0.00000 -0.00203 0.00000 57 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00014 59 3PZ 0.00035 0.00009 0.00000 -0.00041 0.00000 60 4PX 0.00000 0.00000 0.00010 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00097 62 4PZ -0.00030 0.00185 0.00000 0.00433 0.00000 16 17 18 19 20 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84466 -0.83292 -0.78137 -0.46804 -0.40754 1 1 Al 1S 0.01720 0.00000 0.00913 0.04261 0.00000 2 2S -0.08150 0.00000 -0.04360 -0.19786 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06122 0.00000 0.00000 0.13050 5 2PZ 0.02914 0.00000 -0.05036 0.01592 0.00000 6 3S 0.15963 0.00000 0.08488 0.50317 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.11432 0.00000 0.00000 -0.33394 9 3PZ -0.05230 0.00000 0.09426 -0.03228 0.00000 10 4S -0.01563 0.00000 -0.00477 0.01871 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01649 0.00000 0.00000 0.01088 13 4PZ 0.00803 0.00000 -0.01527 -0.00708 0.00000 14 5D 0 -0.00283 0.00000 0.03382 0.01448 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.03926 0.00000 0.00000 0.05677 17 5D+2 -0.03088 0.00000 0.00600 -0.03432 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.05731 0.05935 -0.00815 -0.01598 0.00963 20 2S -0.25852 -0.26757 0.03651 0.07248 -0.04512 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.02064 0.01607 -0.00005 0.12367 -0.14167 23 2PZ -0.01118 -0.01031 -0.00167 -0.06864 0.12040 24 3S 0.50968 0.52924 -0.07408 -0.15107 0.08722 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY -0.04870 -0.03741 -0.00030 -0.30864 0.35732 27 3PZ 0.02639 0.02396 0.00361 0.17106 -0.30381 28 4S 0.20241 0.20740 -0.02746 -0.12479 0.11972 29 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PY -0.00257 0.00217 -0.00287 -0.10360 0.12228 31 4PZ 0.00194 -0.00155 0.00451 0.05954 -0.11532 32 5D 0 -0.00206 -0.00123 0.00091 -0.00296 -0.00157 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00895 -0.00767 -0.00068 -0.01645 0.01832 35 5D+2 -0.00755 -0.00539 0.00002 -0.01510 0.01065 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.05731 -0.05935 -0.00815 -0.01598 -0.00963 38 2S -0.25852 0.26757 0.03651 0.07248 0.04512 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.02064 0.01607 0.00005 -0.12367 -0.14167 41 2PZ -0.01118 0.01031 -0.00167 -0.06864 -0.12040 42 3S 0.50968 -0.52924 -0.07408 -0.15107 -0.08722 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.04870 -0.03741 0.00030 0.30864 0.35732 45 3PZ 0.02639 -0.02396 0.00361 0.17106 0.30381 46 4S 0.20241 -0.20740 -0.02746 -0.12479 -0.11972 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00257 0.00217 0.00287 0.10360 0.12228 49 4PZ 0.00194 0.00155 0.00451 0.05954 0.11532 50 5D 0 -0.00206 0.00123 0.00091 -0.00296 0.00157 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00895 -0.00767 0.00068 0.01645 0.01832 53 5D+2 -0.00755 0.00539 0.00002 -0.01510 -0.01065 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.02795 0.00000 0.27355 -0.05397 0.00000 56 2S 0.07320 0.00000 0.71797 -0.16897 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00224 0.00000 0.00000 -0.07896 59 3PZ -0.01516 0.00000 -0.07219 -0.16972 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00045 0.00000 0.00000 -0.06339 62 4PZ -0.00701 0.00000 -0.02208 -0.11134 0.00000 21 22 23 24 25 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.39281 -0.36948 -0.35309 -0.35098 -0.34723 1 1 Al 1S -0.00640 0.00000 -0.00297 0.00000 0.00000 2 2S 0.03036 0.00000 0.01391 0.00000 0.00000 3 2PX 0.00000 -0.07897 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00281 5 2PZ 0.12703 0.00000 0.02815 0.00000 0.00000 6 3S -0.07885 0.00000 -0.03926 0.00000 0.00000 7 3PX 0.00000 0.20096 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01193 9 3PZ -0.33170 0.00000 -0.07692 0.00000 0.00000 10 4S 0.01404 0.00000 -0.00858 0.00000 0.00000 11 4PX 0.00000 0.06166 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.07737 13 4PZ 0.01752 0.00000 0.08174 0.00000 0.00000 14 5D 0 -0.03224 0.00000 -0.09095 0.00000 0.00000 15 5D+1 0.00000 -0.02297 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.07662 17 5D+2 -0.01403 0.00000 -0.04961 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.06853 0.00000 19 2 Cl 1S -0.00312 0.00000 -0.00032 0.00000 0.00000 20 2S 0.01518 0.00000 0.00134 0.00000 0.00070 21 2PX 0.00000 -0.18068 0.00000 -0.19987 0.00000 22 2PY 0.11257 0.00000 -0.03863 0.00000 -0.13664 23 2PZ 0.04107 0.00000 -0.17428 0.00000 -0.12640 24 3S -0.02635 0.00000 -0.00395 0.00000 0.00298 25 3PX 0.00000 0.46033 0.00000 0.50926 0.00000 26 3PY -0.28466 0.00000 0.09949 0.00000 0.34930 27 3PZ -0.10372 0.00000 0.44555 0.00000 0.32396 28 4S -0.05355 0.00000 0.00763 0.00000 -0.02844 29 4PX 0.00000 0.23281 0.00000 0.28393 0.00000 30 4PY -0.11645 0.00000 0.05965 0.00000 0.17970 31 4PZ -0.06835 0.00000 0.22623 0.00000 0.17307 32 5D 0 -0.01125 0.00000 0.00896 0.00000 0.01117 33 5D+1 0.00000 0.00940 0.00000 0.00852 0.00000 34 5D-1 0.00103 0.00000 -0.01007 0.00000 -0.00284 35 5D+2 -0.01074 0.00000 0.00395 0.00000 0.00728 36 5D-2 0.00000 -0.01710 0.00000 -0.01312 0.00000 37 3 Cl 1S -0.00312 0.00000 -0.00032 0.00000 0.00000 38 2S 0.01518 0.00000 0.00134 0.00000 -0.00070 39 2PX 0.00000 -0.18068 0.00000 0.19987 0.00000 40 2PY -0.11257 0.00000 0.03863 0.00000 -0.13664 41 2PZ 0.04107 0.00000 -0.17428 0.00000 0.12640 42 3S -0.02635 0.00000 -0.00395 0.00000 -0.00298 43 3PX 0.00000 0.46033 0.00000 -0.50926 0.00000 44 3PY 0.28466 0.00000 -0.09949 0.00000 0.34930 45 3PZ -0.10372 0.00000 0.44555 0.00000 -0.32396 46 4S -0.05355 0.00000 0.00763 0.00000 0.02844 47 4PX 0.00000 0.23281 0.00000 -0.28393 0.00000 48 4PY 0.11645 0.00000 -0.05965 0.00000 0.17970 49 4PZ -0.06835 0.00000 0.22623 0.00000 -0.17307 50 5D 0 -0.01125 0.00000 0.00896 0.00000 -0.01117 51 5D+1 0.00000 0.00940 0.00000 -0.00852 0.00000 52 5D-1 -0.00103 0.00000 0.01007 0.00000 -0.00284 53 5D+2 -0.01074 0.00000 0.00395 0.00000 -0.00728 54 5D-2 0.00000 0.01710 0.00000 -0.01312 0.00000 55 4 Br 1S 0.05573 0.00000 0.01595 0.00000 0.00000 56 2S 0.19341 0.00000 0.03646 0.00000 0.00000 57 3PX 0.00000 0.12367 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.20097 59 3PZ 0.37219 0.00000 0.24776 0.00000 0.00000 60 4PX 0.00000 0.09719 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.17473 62 4PZ 0.26328 0.00000 0.19285 0.00000 0.00000 26 27 28 29 30 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.32711 -0.31730 -0.07146 -0.05949 0.04771 1 1 Al 1S 0.00000 0.00000 0.04311 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21229 0.00000 0.00000 3 2PX -0.02751 0.00000 0.00000 -0.21040 0.00000 4 2PY 0.00000 -0.00718 0.00000 0.00000 -0.11828 5 2PZ 0.00000 0.00000 -0.01220 0.00000 0.00000 6 3S 0.00000 0.00000 0.55788 0.00000 0.00000 7 3PX 0.07298 0.00000 0.00000 0.68597 0.00000 8 3PY 0.00000 0.02237 0.00000 0.00000 0.41784 9 3PZ 0.00000 0.00000 0.03150 0.00000 0.00000 10 4S 0.00000 0.00000 1.07061 0.00000 0.00000 11 4PX 0.03279 0.00000 0.00000 0.54868 0.00000 12 4PY 0.00000 0.05158 0.00000 0.00000 1.46492 13 4PZ 0.00000 0.00000 -0.04391 0.00000 0.00000 14 5D 0 0.00000 0.00000 -0.05200 0.00000 0.00000 15 5D+1 0.06122 0.00000 0.00000 0.00710 0.00000 16 5D-1 0.00000 0.03737 0.00000 0.00000 0.11004 17 5D+2 0.00000 0.00000 0.09182 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00050 -0.01551 0.00000 -0.01735 20 2S 0.00000 0.00285 0.07043 0.00000 0.08113 21 2PX 0.05818 0.00000 0.00000 0.08310 0.00000 22 2PY 0.00000 0.02778 -0.08538 0.00000 -0.00685 23 2PZ 0.00000 0.08902 0.05125 0.00000 0.05709 24 3S 0.00000 -0.00242 -0.15728 0.00000 -0.17162 25 3PX -0.14817 0.00000 0.00000 -0.22100 0.00000 26 3PY 0.00000 -0.07167 0.22785 0.00000 0.01542 27 3PZ 0.00000 -0.22880 -0.13772 0.00000 -0.15201 28 4S 0.00000 -0.02614 -0.32913 0.00000 -0.64964 29 4PX -0.09329 0.00000 0.00000 -0.22252 0.00000 30 4PY 0.00000 -0.04027 0.26330 0.00000 0.14846 31 4PZ 0.00000 -0.12976 -0.14743 0.00000 -0.27687 32 5D 0 0.00000 -0.00120 -0.00377 0.00000 0.02534 33 5D+1 0.00003 0.00000 0.00000 0.02134 0.00000 34 5D-1 0.00000 0.00253 -0.01364 0.00000 -0.01701 35 5D+2 0.00000 -0.00088 -0.00669 0.00000 0.01235 36 5D-2 0.00260 0.00000 0.00000 -0.03644 0.00000 37 3 Cl 1S 0.00000 0.00050 -0.01551 0.00000 0.01735 38 2S 0.00000 -0.00285 0.07043 0.00000 -0.08113 39 2PX 0.05818 0.00000 0.00000 0.08310 0.00000 40 2PY 0.00000 0.02778 0.08538 0.00000 -0.00685 41 2PZ 0.00000 -0.08902 0.05125 0.00000 -0.05709 42 3S 0.00000 0.00242 -0.15728 0.00000 0.17162 43 3PX -0.14817 0.00000 0.00000 -0.22100 0.00000 44 3PY 0.00000 -0.07167 -0.22785 0.00000 0.01542 45 3PZ 0.00000 0.22880 -0.13772 0.00000 0.15201 46 4S 0.00000 0.02614 -0.32913 0.00000 0.64964 47 4PX -0.09329 0.00000 0.00000 -0.22252 0.00000 48 4PY 0.00000 -0.04027 -0.26330 0.00000 0.14846 49 4PZ 0.00000 0.12976 -0.14743 0.00000 0.27687 50 5D 0 0.00000 0.00120 -0.00377 0.00000 -0.02534 51 5D+1 0.00003 0.00000 0.00000 0.02134 0.00000 52 5D-1 0.00000 0.00253 0.01364 0.00000 -0.01701 53 5D+2 0.00000 0.00088 -0.00669 0.00000 -0.01235 54 5D-2 -0.00260 0.00000 0.00000 0.03644 0.00000 55 4 Br 1S 0.00000 0.00000 -0.06849 0.00000 0.00000 56 2S 0.00000 0.00000 -0.35515 0.00000 0.00000 57 3PX 0.51841 0.00000 0.00000 -0.17062 0.00000 58 3PY 0.00000 0.50112 0.00000 0.00000 -0.18652 59 3PZ 0.00000 0.00000 0.24106 0.00000 0.00000 60 4PX 0.49399 0.00000 0.00000 -0.25928 0.00000 61 4PY 0.00000 0.46522 0.00000 0.00000 -0.37245 62 4PZ 0.00000 0.00000 0.38911 0.00000 0.00000 31 32 33 34 35 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.05091 0.08900 0.14392 0.16492 0.17407 1 1 Al 1S 0.00605 -0.05661 0.00000 -0.00495 0.00000 2 2S -0.00484 0.05213 0.00000 0.00202 0.00000 3 2PX 0.00000 0.00000 0.22917 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.28106 5 2PZ -0.12749 0.00915 0.00000 -0.28004 0.00000 6 3S 0.19473 -1.83971 0.00000 -0.17545 0.00000 7 3PX 0.00000 0.00000 -1.17050 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.53286 9 3PZ 0.43469 -0.08125 0.00000 1.50124 0.00000 10 4S -0.40788 1.96278 0.00000 0.08819 0.00000 11 4PX 0.00000 0.00000 1.37405 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -1.17090 13 4PZ 1.31267 0.25113 0.00000 -1.21573 0.00000 14 5D 0 -0.09081 -0.05001 0.00000 -0.06070 0.00000 15 5D+1 0.00000 0.00000 0.00412 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.10897 17 5D+2 -0.05920 0.01177 0.00000 -0.05725 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.01081 -0.00060 0.00000 0.00242 -0.00379 20 2S -0.05051 0.00218 0.00000 -0.01252 0.02021 21 2PX 0.00000 0.00000 0.02004 0.00000 0.00000 22 2PY 0.05190 0.05305 0.00000 0.03982 -0.05433 23 2PZ 0.05903 -0.01794 0.00000 -0.01791 0.03708 24 3S 0.10720 -0.00832 0.00000 0.02016 -0.02953 25 3PX 0.00000 0.00000 -0.06224 0.00000 0.00000 26 3PY -0.13755 -0.15074 0.00000 -0.10740 0.14710 27 3PZ -0.16269 0.05117 0.00000 0.05031 -0.09956 28 4S 0.41588 -0.18466 0.00000 -0.04320 0.04862 29 4PX 0.00000 0.00000 -0.07153 0.00000 0.00000 30 4PY -0.27331 -0.09478 0.00000 -0.19994 0.34442 31 4PZ -0.13951 0.01870 0.00000 0.13677 -0.19432 32 5D 0 0.04181 0.01280 0.00000 0.05869 0.02045 33 5D+1 0.00000 0.00000 -0.02033 0.00000 0.00000 34 5D-1 -0.03202 0.05251 0.00000 0.02212 -0.10827 35 5D+2 0.02044 0.05174 0.00000 0.07775 -0.06035 36 5D-2 0.00000 0.00000 0.03520 0.00000 0.00000 37 3 Cl 1S 0.01081 -0.00060 0.00000 0.00242 0.00379 38 2S -0.05051 0.00218 0.00000 -0.01252 -0.02021 39 2PX 0.00000 0.00000 0.02004 0.00000 0.00000 40 2PY -0.05190 -0.05305 0.00000 -0.03982 -0.05433 41 2PZ 0.05903 -0.01794 0.00000 -0.01791 -0.03708 42 3S 0.10720 -0.00832 0.00000 0.02016 0.02953 43 3PX 0.00000 0.00000 -0.06224 0.00000 0.00000 44 3PY 0.13755 0.15074 0.00000 0.10740 0.14710 45 3PZ -0.16269 0.05117 0.00000 0.05031 0.09956 46 4S 0.41588 -0.18466 0.00000 -0.04320 -0.04862 47 4PX 0.00000 0.00000 -0.07153 0.00000 0.00000 48 4PY 0.27331 0.09478 0.00000 0.19994 0.34442 49 4PZ -0.13951 0.01870 0.00000 0.13677 0.19432 50 5D 0 0.04181 0.01280 0.00000 0.05869 -0.02045 51 5D+1 0.00000 0.00000 -0.02033 0.00000 0.00000 52 5D-1 0.03202 -0.05251 0.00000 -0.02212 -0.10827 53 5D+2 0.02044 0.05174 0.00000 0.07775 0.06035 54 5D-2 0.00000 0.00000 -0.03520 0.00000 0.00000 55 4 Br 1S -0.09672 -0.03154 0.00000 -0.00494 0.00000 56 2S -0.64916 -0.33401 0.00000 0.14249 0.00000 57 3PX 0.00000 0.00000 -0.06056 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 -0.00481 59 3PZ 0.11308 -0.10237 0.00000 0.13246 0.00000 60 4PX 0.00000 0.00000 -0.11588 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.04389 62 4PZ 0.33954 -0.08431 0.00000 0.39362 0.00000 36 37 38 39 40 (B2)--V (A1)--V (A2)--V (A1)--V (B1)--V Eigenvalues -- 0.33294 0.33747 0.36290 0.37749 0.37981 1 1 Al 1S 0.00000 0.00269 0.00000 0.00452 0.00000 2 2S 0.00000 0.05746 0.00000 0.03101 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.00821 4 2PY -0.02221 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.02897 0.00000 -0.04287 0.00000 6 3S 0.00000 0.39774 0.00000 0.35627 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.04040 8 3PY 0.49540 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.41805 0.00000 0.40059 0.00000 10 4S 0.00000 0.36720 0.00000 0.42257 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.01423 12 4PY 0.25473 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.19395 0.00000 0.23786 0.00000 14 5D 0 0.00000 -0.28418 0.00000 0.72326 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.88527 16 5D-1 -0.62909 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.53985 0.00000 -0.19916 0.00000 18 5D-2 0.00000 0.00000 0.84225 0.00000 0.00000 19 2 Cl 1S -0.01839 -0.01867 0.00000 -0.00799 0.00000 20 2S 0.07087 0.06862 0.00000 0.01884 0.00000 21 2PX 0.00000 0.00000 0.10928 0.00000 -0.06990 22 2PY 0.07659 0.11788 0.00000 0.02328 0.00000 23 2PZ -0.07943 -0.01848 0.00000 -0.05842 0.00000 24 3S -0.24772 -0.26243 0.00000 -0.14798 0.00000 25 3PX 0.00000 0.00000 -0.37819 0.00000 0.24550 26 3PY -0.32892 -0.46817 0.00000 -0.09900 0.00000 27 3PZ 0.30965 0.10109 0.00000 0.21414 0.00000 28 4S -0.20529 -0.16910 0.00000 0.10121 0.00000 29 4PX 0.00000 0.00000 0.18920 0.00000 -0.14436 30 4PY 0.80278 0.85849 0.00000 0.16790 0.00000 31 4PZ -0.53957 -0.38779 0.00000 -0.21816 0.00000 32 5D 0 -0.06395 0.04458 0.00000 -0.04291 0.00000 33 5D+1 0.00000 0.00000 0.11247 0.00000 -0.01258 34 5D-1 -0.07956 -0.12963 0.00000 0.03803 0.00000 35 5D+2 -0.10803 -0.04945 0.00000 -0.06020 0.00000 36 5D-2 0.00000 0.00000 -0.14265 0.00000 0.11883 37 3 Cl 1S 0.01839 -0.01867 0.00000 -0.00799 0.00000 38 2S -0.07087 0.06862 0.00000 0.01884 0.00000 39 2PX 0.00000 0.00000 -0.10928 0.00000 -0.06990 40 2PY 0.07659 -0.11788 0.00000 -0.02328 0.00000 41 2PZ 0.07943 -0.01848 0.00000 -0.05842 0.00000 42 3S 0.24772 -0.26243 0.00000 -0.14798 0.00000 43 3PX 0.00000 0.00000 0.37819 0.00000 0.24550 44 3PY -0.32892 0.46817 0.00000 0.09900 0.00000 45 3PZ -0.30965 0.10109 0.00000 0.21414 0.00000 46 4S 0.20529 -0.16910 0.00000 0.10121 0.00000 47 4PX 0.00000 0.00000 -0.18920 0.00000 -0.14436 48 4PY 0.80278 -0.85849 0.00000 -0.16790 0.00000 49 4PZ 0.53957 -0.38779 0.00000 -0.21816 0.00000 50 5D 0 0.06395 0.04458 0.00000 -0.04291 0.00000 51 5D+1 0.00000 0.00000 -0.11247 0.00000 -0.01258 52 5D-1 -0.07956 0.12963 0.00000 -0.03803 0.00000 53 5D+2 0.10803 -0.04945 0.00000 -0.06020 0.00000 54 5D-2 0.00000 0.00000 -0.14265 0.00000 -0.11883 55 4 Br 1S 0.00000 0.02988 0.00000 -0.10223 0.00000 56 2S 0.00000 0.13898 0.00000 -0.51354 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 -0.38654 58 3PY 0.16476 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.11556 0.00000 -0.62409 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.17744 61 4PY -0.10354 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 -0.33832 0.00000 1.29911 0.00000 41 42 43 44 45 (A2)--V (A1)--V (B2)--V (B1)--V (B2)--V Eigenvalues -- 0.45480 0.45955 0.46164 0.48495 0.53244 1 1 Al 1S 0.00000 -0.00023 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00675 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.01477 0.00000 4 2PY 0.00000 0.00000 0.01777 0.00000 0.00333 5 2PZ 0.00000 -0.02758 0.00000 0.00000 0.00000 6 3S 0.00000 -0.07276 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03711 0.00000 8 3PY 0.00000 0.00000 -0.25101 0.00000 -0.11925 9 3PZ 0.00000 0.17558 0.00000 0.00000 0.00000 10 4S 0.00000 -0.55902 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.36182 0.00000 12 4PY 0.00000 0.00000 -0.18243 0.00000 -0.37723 13 4PZ 0.00000 -0.39025 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.31287 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.41490 0.00000 16 5D-1 0.00000 0.00000 0.44884 0.00000 0.16203 17 5D+2 0.00000 0.24576 0.00000 0.00000 0.00000 18 5D-2 -0.40871 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.01783 -0.02651 0.00000 -0.01481 20 2S 0.00000 0.01219 0.01931 0.00000 0.00849 21 2PX 0.18760 0.00000 0.00000 0.16406 0.00000 22 2PY 0.00000 0.09863 -0.03585 0.00000 0.08867 23 2PZ 0.00000 0.14501 -0.13214 0.00000 0.12434 24 3S 0.00000 -0.43347 -0.63963 0.00000 -0.36637 25 3PX -0.74290 0.00000 0.00000 -0.65572 0.00000 26 3PY 0.00000 -0.37182 0.16579 0.00000 -0.34252 27 3PZ 0.00000 -0.58778 0.50570 0.00000 -0.49940 28 4S 0.00000 0.65691 0.98733 0.00000 0.64911 29 4PX 0.90165 0.00000 0.00000 0.84987 0.00000 30 4PY 0.00000 0.24673 -0.48835 0.00000 0.27781 31 4PZ 0.00000 0.87582 -0.40924 0.00000 0.68958 32 5D 0 0.00000 -0.07629 0.07214 0.00000 -0.02743 33 5D+1 -0.07777 0.00000 0.00000 -0.04090 0.00000 34 5D-1 0.00000 0.13208 0.06398 0.00000 0.07403 35 5D+2 0.00000 0.01456 0.12709 0.00000 0.01801 36 5D-2 0.11607 0.00000 0.00000 0.11051 0.00000 37 3 Cl 1S 0.00000 -0.01783 0.02651 0.00000 0.01481 38 2S 0.00000 0.01219 -0.01931 0.00000 -0.00849 39 2PX -0.18760 0.00000 0.00000 0.16406 0.00000 40 2PY 0.00000 -0.09863 -0.03585 0.00000 0.08867 41 2PZ 0.00000 0.14501 0.13214 0.00000 -0.12434 42 3S 0.00000 -0.43347 0.63963 0.00000 0.36637 43 3PX 0.74290 0.00000 0.00000 -0.65572 0.00000 44 3PY 0.00000 0.37182 0.16579 0.00000 -0.34252 45 3PZ 0.00000 -0.58778 -0.50570 0.00000 0.49940 46 4S 0.00000 0.65691 -0.98733 0.00000 -0.64911 47 4PX -0.90165 0.00000 0.00000 0.84987 0.00000 48 4PY 0.00000 -0.24673 -0.48835 0.00000 0.27781 49 4PZ 0.00000 0.87582 0.40924 0.00000 -0.68958 50 5D 0 0.00000 -0.07629 -0.07214 0.00000 0.02743 51 5D+1 0.07777 0.00000 0.00000 -0.04090 0.00000 52 5D-1 0.00000 -0.13208 0.06398 0.00000 0.07403 53 5D+2 0.00000 0.01456 -0.12709 0.00000 -0.01801 54 5D-2 0.11607 0.00000 0.00000 -0.11051 0.00000 55 4 Br 1S 0.00000 0.01667 0.00000 0.00000 0.00000 56 2S 0.00000 0.19361 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.57716 0.00000 58 3PY 0.00000 0.00000 0.49507 0.00000 0.80862 59 3PZ 0.00000 0.18687 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 -0.59161 0.00000 61 4PY 0.00000 0.00000 -0.49754 0.00000 -0.80520 62 4PZ 0.00000 -0.10751 0.00000 0.00000 0.00000 46 47 48 49 50 (A1)--V (B1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.55039 0.56068 0.59623 0.61683 0.62010 1 1 Al 1S 0.00018 0.00000 -0.00203 0.00052 0.00000 2 2S 0.10008 0.00000 0.01673 0.00692 0.00000 3 2PX 0.00000 -0.01352 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.05211 5 2PZ -0.00974 0.00000 -0.00109 -0.07215 0.00000 6 3S 0.52412 0.00000 -0.07983 0.05854 0.00000 7 3PX 0.00000 0.03398 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.08777 9 3PZ -0.01176 0.00000 0.16350 -0.02133 0.00000 10 4S 0.14275 0.00000 -1.72516 0.33892 0.00000 11 4PX 0.00000 -0.73409 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 1.02720 13 4PZ -0.21884 0.00000 1.12753 0.11779 0.00000 14 5D 0 -0.30949 0.00000 -0.09496 0.45434 0.00000 15 5D+1 0.00000 -0.16177 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.54331 17 5D+2 0.65504 0.00000 0.41047 0.18768 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.01888 0.00000 -0.04658 0.01766 0.00611 20 2S -0.02935 0.00000 0.01775 -0.02527 0.02353 21 2PX 0.00000 0.11523 0.00000 0.00000 0.00000 22 2PY 0.12759 0.00000 -0.01642 0.05959 -0.16706 23 2PZ -0.05488 0.00000 -0.08935 -0.10162 0.02922 24 3S 0.40864 0.00000 -1.18609 0.38884 0.24043 25 3PX 0.00000 -0.46677 0.00000 0.00000 0.00000 26 3PY -0.50926 0.00000 0.10688 -0.24794 0.65548 27 3PZ 0.21398 0.00000 0.34914 0.39731 -0.10928 28 4S -0.51205 0.00000 2.22550 -0.46944 -0.85575 29 4PX 0.00000 0.66489 0.00000 0.00000 0.00000 30 4PY 0.57356 0.00000 -0.68110 0.32037 -0.52452 31 4PZ -0.18571 0.00000 -0.29373 -0.41416 -0.07465 32 5D 0 -0.07861 0.00000 0.07790 -0.12253 -0.10743 33 5D+1 0.00000 -0.03337 0.00000 0.00000 0.00000 34 5D-1 -0.00268 0.00000 0.11831 0.11789 -0.09705 35 5D+2 0.05395 0.00000 0.16698 -0.09350 -0.08622 36 5D-2 0.00000 0.03287 0.00000 0.00000 0.00000 37 3 Cl 1S 0.01888 0.00000 -0.04658 0.01766 -0.00611 38 2S -0.02935 0.00000 0.01775 -0.02527 -0.02353 39 2PX 0.00000 0.11523 0.00000 0.00000 0.00000 40 2PY -0.12759 0.00000 0.01642 -0.05959 -0.16706 41 2PZ -0.05488 0.00000 -0.08935 -0.10162 -0.02922 42 3S 0.40864 0.00000 -1.18609 0.38884 -0.24043 43 3PX 0.00000 -0.46677 0.00000 0.00000 0.00000 44 3PY 0.50926 0.00000 -0.10688 0.24794 0.65548 45 3PZ 0.21398 0.00000 0.34914 0.39731 0.10928 46 4S -0.51205 0.00000 2.22550 -0.46944 0.85575 47 4PX 0.00000 0.66489 0.00000 0.00000 0.00000 48 4PY -0.57356 0.00000 0.68110 -0.32037 -0.52452 49 4PZ -0.18571 0.00000 -0.29373 -0.41416 0.07465 50 5D 0 -0.07861 0.00000 0.07790 -0.12253 0.10743 51 5D+1 0.00000 -0.03337 0.00000 0.00000 0.00000 52 5D-1 0.00268 0.00000 -0.11831 -0.11789 -0.09705 53 5D+2 0.05395 0.00000 0.16698 -0.09350 0.08622 54 5D-2 0.00000 -0.03287 0.00000 0.00000 0.00000 55 4 Br 1S 0.01181 0.00000 -0.00335 -0.03323 0.00000 56 2S 0.06776 0.00000 -0.10195 -0.19225 0.00000 57 3PX 0.00000 -1.07443 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.67128 59 3PZ -0.54978 0.00000 0.11209 0.95433 0.00000 60 4PX 0.00000 1.30691 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 -0.85743 62 4PZ 0.53005 0.00000 -0.23530 -0.80052 0.00000 51 52 53 54 55 (B2)--V (A2)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.65792 0.84732 0.84891 0.84923 0.85565 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00073 2 2S 0.00000 0.00000 0.00000 0.00000 0.00957 3 2PX 0.00000 0.00000 0.00000 0.01289 0.00000 4 2PY -0.03339 0.00000 0.00402 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00770 6 3S 0.00000 0.00000 0.00000 0.00000 0.07873 7 3PX 0.00000 0.00000 0.00000 -0.05612 0.00000 8 3PY -0.32012 0.00000 -0.00049 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04373 10 4S 0.00000 0.00000 0.00000 0.00000 0.01731 11 4PX 0.00000 0.00000 0.00000 -0.02398 0.00000 12 4PY -1.39159 0.00000 -0.10002 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06112 14 5D 0 0.00000 0.00000 0.00000 0.00000 -0.08663 15 5D+1 0.00000 0.00000 0.00000 -0.03103 0.00000 16 5D-1 -0.21236 0.00000 0.00727 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.09852 18 5D-2 0.00000 0.01357 0.00000 0.00000 0.00000 19 2 Cl 1S -0.04889 0.00000 -0.00024 0.00000 0.00281 20 2S 0.04021 0.00000 -0.00154 0.00000 -0.00323 21 2PX 0.00000 -0.00360 0.00000 0.00876 0.00000 22 2PY -0.07625 0.00000 0.01336 0.00000 0.01393 23 2PZ 0.06637 0.00000 0.00464 0.00000 0.00019 24 3S -1.17581 0.00000 -0.01183 0.00000 0.06479 25 3PX 0.00000 0.01419 0.00000 -0.03546 0.00000 26 3PY 0.31375 0.00000 -0.05405 0.00000 -0.05817 27 3PZ -0.29250 0.00000 -0.01917 0.00000 -0.00040 28 4S 1.99237 0.00000 0.05696 0.00000 -0.09686 29 4PX 0.00000 -0.01723 0.00000 0.04966 0.00000 30 4PY -0.48679 0.00000 0.06097 0.00000 0.08309 31 4PZ 0.61325 0.00000 0.03538 0.00000 0.00461 32 5D 0 -0.16273 0.00000 -0.36414 0.00000 0.48397 33 5D+1 0.00000 0.55780 0.00000 0.67735 0.00000 34 5D-1 0.13588 0.00000 -0.34030 0.00000 0.30289 35 5D+2 -0.03328 0.00000 0.49939 0.00000 -0.40728 36 5D-2 0.00000 0.43450 0.00000 0.20085 0.00000 37 3 Cl 1S 0.04889 0.00000 0.00024 0.00000 0.00281 38 2S -0.04021 0.00000 0.00154 0.00000 -0.00323 39 2PX 0.00000 0.00360 0.00000 0.00876 0.00000 40 2PY -0.07625 0.00000 0.01336 0.00000 -0.01393 41 2PZ -0.06637 0.00000 -0.00464 0.00000 0.00019 42 3S 1.17581 0.00000 0.01183 0.00000 0.06479 43 3PX 0.00000 -0.01419 0.00000 -0.03546 0.00000 44 3PY 0.31375 0.00000 -0.05405 0.00000 0.05817 45 3PZ 0.29250 0.00000 0.01917 0.00000 -0.00040 46 4S -1.99237 0.00000 -0.05696 0.00000 -0.09686 47 4PX 0.00000 0.01723 0.00000 0.04966 0.00000 48 4PY -0.48679 0.00000 0.06097 0.00000 -0.08309 49 4PZ -0.61325 0.00000 -0.03538 0.00000 0.00461 50 5D 0 0.16273 0.00000 0.36414 0.00000 0.48397 51 5D+1 0.00000 -0.55780 0.00000 0.67735 0.00000 52 5D-1 0.13588 0.00000 -0.34030 0.00000 -0.30289 53 5D+2 0.03328 0.00000 -0.49939 0.00000 -0.40728 54 5D-2 0.00000 0.43450 0.00000 -0.20085 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00753 56 2S 0.00000 0.00000 0.00000 0.00000 0.04104 57 3PX 0.00000 0.00000 0.00000 -0.01824 0.00000 58 3PY -0.54724 0.00000 -0.05266 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 -0.08538 60 4PX 0.00000 0.00000 0.00000 0.03925 0.00000 61 4PY 0.91614 0.00000 0.07939 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.05335 56 57 58 59 60 (B2)--V (B1)--V (A2)--V (A1)--V (A1)--V Eigenvalues -- 0.89706 0.91339 0.95076 0.99836 1.19895 1 1 Al 1S 0.00000 0.00000 0.00000 -0.00425 -0.02987 2 2S 0.00000 0.00000 0.00000 0.00373 0.04704 3 2PX 0.00000 -0.05218 0.00000 0.00000 0.00000 4 2PY 0.03431 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.04592 -0.09725 6 3S 0.00000 0.00000 0.00000 -0.16335 -0.98584 7 3PX 0.00000 0.22781 0.00000 0.00000 0.00000 8 3PY -0.33844 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.31557 0.74785 10 4S 0.00000 0.00000 0.00000 -0.35446 -0.69644 11 4PX 0.00000 0.08684 0.00000 0.00000 0.00000 12 4PY -0.40138 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.22616 0.21689 14 5D 0 0.00000 0.00000 0.00000 -0.48012 0.16730 15 5D+1 0.00000 -0.32437 0.00000 0.00000 0.00000 16 5D-1 -0.28496 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 -0.15469 0.67373 18 5D-2 0.00000 0.00000 0.50179 0.00000 0.00000 19 2 Cl 1S -0.01535 0.00000 0.00000 -0.01135 -0.01591 20 2S 0.01115 0.00000 0.00000 0.00495 -0.03232 21 2PX 0.00000 -0.02804 -0.01513 0.00000 0.00000 22 2PY -0.01999 0.00000 0.00000 -0.02990 0.00661 23 2PZ 0.04411 0.00000 0.00000 -0.00165 -0.01105 24 3S -0.37725 0.00000 0.00000 -0.29062 -0.53517 25 3PX 0.00000 0.12385 0.07490 0.00000 0.00000 26 3PY 0.08837 0.00000 0.00000 0.14472 0.01729 27 3PZ -0.19230 0.00000 0.00000 0.01808 0.01733 28 4S 0.65379 0.00000 0.00000 0.53014 1.32052 29 4PX 0.00000 -0.23152 -0.17830 0.00000 0.00000 30 4PY -0.14985 0.00000 0.00000 -0.35670 -0.68823 31 4PZ 0.35043 0.00000 0.00000 -0.10036 0.33459 32 5D 0 0.55368 0.00000 0.00000 -0.48506 -0.02472 33 5D+1 0.00000 -0.19865 -0.41845 0.00000 0.00000 34 5D-1 -0.32617 0.00000 0.00000 0.29143 -0.55764 35 5D+2 0.18169 0.00000 0.00000 -0.35461 -0.43937 36 5D-2 0.00000 0.66315 0.53591 0.00000 0.00000 37 3 Cl 1S 0.01535 0.00000 0.00000 -0.01135 -0.01591 38 2S -0.01115 0.00000 0.00000 0.00495 -0.03232 39 2PX 0.00000 -0.02804 0.01513 0.00000 0.00000 40 2PY -0.01999 0.00000 0.00000 0.02990 -0.00661 41 2PZ -0.04411 0.00000 0.00000 -0.00165 -0.01105 42 3S 0.37725 0.00000 0.00000 -0.29062 -0.53517 43 3PX 0.00000 0.12385 -0.07490 0.00000 0.00000 44 3PY 0.08837 0.00000 0.00000 -0.14472 -0.01729 45 3PZ 0.19230 0.00000 0.00000 0.01808 0.01733 46 4S -0.65379 0.00000 0.00000 0.53014 1.32052 47 4PX 0.00000 -0.23152 0.17830 0.00000 0.00000 48 4PY -0.14985 0.00000 0.00000 0.35670 0.68823 49 4PZ -0.35043 0.00000 0.00000 -0.10036 0.33459 50 5D 0 -0.55368 0.00000 0.00000 -0.48506 -0.02472 51 5D+1 0.00000 -0.19865 0.41845 0.00000 0.00000 52 5D-1 -0.32617 0.00000 0.00000 -0.29143 0.55764 53 5D+2 -0.18169 0.00000 0.00000 -0.35461 -0.43937 54 5D-2 0.00000 -0.66315 0.53591 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00676 -0.00732 56 2S 0.00000 0.00000 0.00000 0.00234 -0.04636 57 3PX 0.00000 0.03586 0.00000 0.00000 0.00000 58 3PY -0.08487 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 -0.18201 0.09184 60 4PX 0.00000 -0.03357 0.00000 0.00000 0.00000 61 4PY 0.25162 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.10143 -0.01575 61 62 (B2)--V (A1)--V Eigenvalues -- 1.27342 19.06119 1 1 Al 1S 0.00000 -0.00247 2 2S 0.00000 0.01644 3 2PX 0.00000 0.00000 4 2PY -0.17558 0.00000 5 2PZ 0.00000 0.01749 6 3S 0.00000 -0.05288 7 3PX 0.00000 0.00000 8 3PY 1.31776 0.00000 9 3PZ 0.00000 -0.19518 10 4S 0.00000 -0.38777 11 4PX 0.00000 0.00000 12 4PY 0.30842 0.00000 13 4PZ 0.00000 -0.44585 14 5D 0 0.00000 -0.11857 15 5D+1 0.00000 0.00000 16 5D-1 -0.79315 0.00000 17 5D+2 0.00000 0.02114 18 5D-2 0.00000 0.00000 19 2 Cl 1S 0.01097 -0.00004 20 2S 0.04150 0.00014 21 2PX 0.00000 0.00000 22 2PY -0.03142 0.00304 23 2PZ 0.01190 0.00844 24 3S 0.43111 -0.00100 25 3PX 0.00000 0.00000 26 3PY 0.08620 -0.01526 27 3PZ -0.02555 -0.04493 28 4S -1.24616 -0.02457 29 4PX 0.00000 0.00000 30 4PY 0.60978 0.05634 31 4PZ -0.41549 0.13721 32 5D 0 0.13840 0.00947 33 5D+1 0.00000 0.00000 34 5D-1 0.53260 -0.00498 35 5D+2 0.47414 0.00447 36 5D-2 0.00000 0.00000 37 3 Cl 1S -0.01097 -0.00004 38 2S -0.04150 0.00014 39 2PX 0.00000 0.00000 40 2PY -0.03142 -0.00304 41 2PZ -0.01190 0.00844 42 3S -0.43111 -0.00100 43 3PX 0.00000 0.00000 44 3PY 0.08620 0.01526 45 3PZ 0.02555 -0.04493 46 4S 1.24616 -0.02457 47 4PX 0.00000 0.00000 48 4PY 0.60978 -0.05634 49 4PZ 0.41549 0.13721 50 5D 0 -0.13840 0.00947 51 5D+1 0.00000 0.00000 52 5D-1 0.53260 0.00498 53 5D+2 -0.47414 0.00447 54 5D-2 0.00000 0.00000 55 4 Br 1S 0.00000 -1.46011 56 2S 0.00000 1.70705 57 3PX 0.00000 0.00000 58 3PY 0.04286 0.00000 59 3PZ 0.00000 0.07246 60 4PX 0.00000 0.00000 61 4PY -0.11262 0.00000 62 4PZ 0.00000 -0.37781 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.13108 2 2S -0.53794 2.20619 3 2PX 0.00000 0.00000 1.98579 4 2PY 0.00000 0.00000 0.00000 2.00917 5 2PZ -0.00049 0.00175 0.00000 0.00000 2.00884 6 3S 0.02857 -0.18201 0.00000 0.00000 -0.00693 7 3PX 0.00000 0.00000 0.02160 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.03055 0.00000 9 3PZ 0.00319 -0.01117 0.00000 0.00000 -0.03306 10 4S 0.00510 -0.01556 0.00000 0.00000 -0.00030 11 4PX 0.00000 0.00000 -0.02847 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00792 0.00000 13 4PZ -0.00043 0.00446 0.00000 0.00000 -0.00291 14 5D 0 0.00237 -0.01182 0.00000 0.00000 -0.01153 15 5D+1 0.00000 0.00000 0.00046 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.01273 0.00000 17 5D+2 -0.00171 0.01286 0.00000 0.00000 -0.00661 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00047 -0.00256 0.00000 -0.00432 0.00257 20 2S -0.00234 0.01146 0.00000 0.01896 -0.01133 21 2PX 0.00000 0.00000 0.02529 0.00000 0.00000 22 2PY 0.01009 -0.04707 0.00000 -0.03714 0.03058 23 2PZ -0.00581 0.02714 0.00000 0.03111 -0.00168 24 3S 0.00266 -0.01663 0.00000 -0.03833 0.02316 25 3PX 0.00000 0.00000 -0.06466 0.00000 0.00000 26 3PY -0.02519 0.11547 0.00000 0.09424 -0.07761 27 3PZ 0.01447 -0.06630 0.00000 -0.07893 0.00467 28 4S 0.00026 0.00903 0.00000 -0.00383 0.00381 29 4PX 0.00000 0.00000 -0.03195 0.00000 0.00000 30 4PY -0.01070 0.04194 0.00000 0.03979 -0.03570 31 4PZ 0.00610 -0.02483 0.00000 -0.03551 -0.00123 32 5D 0 -0.00031 0.00109 0.00000 -0.00064 -0.00275 33 5D+1 0.00000 0.00000 -0.00163 0.00000 0.00000 34 5D-1 -0.00226 0.00835 0.00000 0.00459 -0.00048 35 5D+2 -0.00195 0.00717 0.00000 0.00229 -0.00294 36 5D-2 0.00000 0.00000 0.00281 0.00000 0.00000 37 3 Cl 1S 0.00047 -0.00256 0.00000 0.00432 0.00257 38 2S -0.00234 0.01146 0.00000 -0.01896 -0.01133 39 2PX 0.00000 0.00000 0.02529 0.00000 0.00000 40 2PY -0.01009 0.04707 0.00000 -0.03714 -0.03058 41 2PZ -0.00581 0.02714 0.00000 -0.03111 -0.00168 42 3S 0.00266 -0.01663 0.00000 0.03833 0.02316 43 3PX 0.00000 0.00000 -0.06466 0.00000 0.00000 44 3PY 0.02519 -0.11547 0.00000 0.09424 0.07761 45 3PZ 0.01447 -0.06630 0.00000 0.07893 0.00467 46 4S 0.00026 0.00903 0.00000 0.00383 0.00381 47 4PX 0.00000 0.00000 -0.03195 0.00000 0.00000 48 4PY 0.01070 -0.04194 0.00000 0.03979 0.03570 49 4PZ 0.00610 -0.02483 0.00000 0.03551 -0.00123 50 5D 0 -0.00031 0.00109 0.00000 0.00064 -0.00275 51 5D+1 0.00000 0.00000 -0.00163 0.00000 0.00000 52 5D-1 0.00226 -0.00835 0.00000 0.00459 0.00048 53 5D+2 -0.00195 0.00717 0.00000 -0.00229 -0.00294 54 5D-2 0.00000 0.00000 -0.00281 0.00000 0.00000 55 4 Br 1S 0.00052 -0.00333 0.00000 0.00000 -0.01218 56 2S -0.00079 0.00393 0.00000 0.00000 -0.02628 57 3PX 0.00000 0.00000 -0.04836 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 -0.02894 0.00000 59 3PZ -0.02276 0.10561 0.00000 0.00000 0.10867 60 4PX 0.00000 0.00000 -0.04232 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.02618 0.00000 62 4PZ -0.01638 0.07226 0.00000 0.00000 0.08460 6 7 8 9 10 6 3S 0.58881 7 3PX 0.00000 0.09309 8 3PY 0.00000 0.00000 0.25303 9 3PZ 0.02506 0.00000 0.00000 0.25964 10 4S 0.01120 0.00000 0.00000 -0.00860 0.00203 11 4PX 0.00000 0.02907 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00727 0.00000 0.00000 13 4PZ -0.01638 0.00000 0.00000 -0.02793 -0.00134 14 5D 0 0.03165 0.00000 0.00000 0.04129 0.00096 15 5D+1 0.00000 -0.00029 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 -0.04361 0.00000 0.00000 17 5D+2 -0.03736 0.00000 0.00000 0.02363 0.00009 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00044 0.00000 0.00596 -0.00356 -0.00841 20 2S -0.00404 0.00000 -0.02857 0.01729 0.02412 21 2PX 0.00000 -0.06438 0.00000 0.00000 0.00000 22 2PY 0.11543 0.00000 0.09852 -0.07979 0.00485 23 2PZ -0.06557 0.00000 -0.08259 0.00539 0.00180 24 3S 0.00271 0.00000 0.06294 -0.03959 -0.02100 25 3PX 0.00000 0.16337 0.00000 0.00000 0.00000 26 3PY -0.28915 0.00000 -0.24210 0.19853 -0.01983 27 3PZ 0.16256 0.00000 0.20593 -0.01287 -0.00501 28 4S -0.05802 0.00000 -0.03482 0.01633 -0.01267 29 4PX 0.00000 0.07995 0.00000 0.00000 0.00000 30 4PY -0.09170 0.00000 -0.07839 0.07426 -0.00799 31 4PZ 0.05424 0.00000 0.07476 0.00741 -0.00368 32 5D 0 -0.00241 0.00000 0.00097 0.00666 -0.00052 33 5D+1 0.00000 0.00378 0.00000 0.00000 0.00000 34 5D-1 -0.01888 0.00000 -0.01398 0.00276 -0.00013 35 5D+2 -0.01620 0.00000 -0.00825 0.00830 -0.00070 36 5D-2 0.00000 -0.00649 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00044 0.00000 -0.00596 -0.00356 -0.00841 38 2S -0.00404 0.00000 0.02857 0.01729 0.02412 39 2PX 0.00000 -0.06438 0.00000 0.00000 0.00000 40 2PY -0.11543 0.00000 0.09852 0.07979 -0.00485 41 2PZ -0.06557 0.00000 0.08259 0.00539 0.00180 42 3S 0.00271 0.00000 -0.06294 -0.03959 -0.02100 43 3PX 0.00000 0.16337 0.00000 0.00000 0.00000 44 3PY 0.28915 0.00000 -0.24210 -0.19853 0.01983 45 3PZ 0.16256 0.00000 -0.20593 -0.01287 -0.00501 46 4S -0.05802 0.00000 0.03482 0.01633 -0.01267 47 4PX 0.00000 0.07995 0.00000 0.00000 0.00000 48 4PY 0.09170 0.00000 -0.07839 -0.07426 0.00799 49 4PZ 0.05424 0.00000 -0.07476 0.00741 -0.00368 50 5D 0 -0.00241 0.00000 -0.00097 0.00666 -0.00052 51 5D+1 0.00000 0.00378 0.00000 0.00000 0.00000 52 5D-1 0.01888 0.00000 -0.01398 -0.00276 0.00013 53 5D+2 -0.01620 0.00000 0.00825 0.00830 -0.00070 54 5D-2 0.00000 0.00649 0.00000 0.00000 0.00000 55 4 Br 1S -0.00899 0.00000 0.00000 0.01272 -0.00421 56 2S -0.05818 0.00000 0.00000 0.00454 -0.01064 57 3PX 0.00000 0.12536 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.08047 0.00000 0.00000 59 3PZ -0.26603 0.00000 0.00000 -0.28612 0.00102 60 4PX 0.00000 0.11117 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.06734 0.00000 0.00000 62 4PZ -0.17459 0.00000 0.00000 -0.20027 0.00032 11 12 13 14 15 11 4PX 0.00992 12 4PY 0.00000 0.01828 13 4PZ 0.00000 0.00000 0.01484 14 5D 0 0.00000 0.00000 -0.01732 0.02136 15 5D+1 0.00118 0.00000 0.00000 0.00000 0.00855 16 5D-1 0.00000 0.01828 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.00881 0.00952 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00686 0.00419 -0.00134 0.00000 20 2S 0.00000 0.01941 -0.01206 0.00537 0.00000 21 2PX -0.01428 0.00000 0.00000 0.00000 0.01536 22 2PY 0.00000 -0.02009 -0.00071 0.00268 0.00000 23 2PZ 0.00000 -0.00356 -0.02162 0.02755 0.00000 24 3S 0.00000 -0.01490 0.01076 -0.00983 0.00000 25 3PX 0.04717 0.00000 0.00000 0.00000 -0.03929 26 3PY 0.00000 0.05572 0.00997 -0.00844 0.00000 27 3PZ 0.00000 0.01924 0.06724 -0.06930 0.00000 28 4S 0.00000 -0.01156 0.00537 -0.00455 0.00000 29 4PX 0.02255 0.00000 0.00000 0.00000 -0.02212 30 4PY 0.00000 0.02621 0.00716 -0.00653 0.00000 31 4PZ 0.00000 0.01090 0.03360 -0.03473 0.00000 32 5D 0 0.00000 0.00161 0.00105 -0.00092 0.00000 33 5D+1 0.00116 0.00000 0.00000 0.00000 -0.00043 34 5D-1 0.00000 0.00048 -0.00151 0.00130 0.00000 35 5D+2 0.00000 0.00145 0.00036 -0.00042 0.00000 36 5D-2 -0.00194 0.00000 0.00000 0.00000 0.00110 37 3 Cl 1S 0.00000 0.00686 0.00419 -0.00134 0.00000 38 2S 0.00000 -0.01941 -0.01206 0.00537 0.00000 39 2PX -0.01428 0.00000 0.00000 0.00000 0.01536 40 2PY 0.00000 -0.02009 0.00071 -0.00268 0.00000 41 2PZ 0.00000 0.00356 -0.02162 0.02755 0.00000 42 3S 0.00000 0.01490 0.01076 -0.00983 0.00000 43 3PX 0.04717 0.00000 0.00000 0.00000 -0.03929 44 3PY 0.00000 0.05572 -0.00997 0.00844 0.00000 45 3PZ 0.00000 -0.01924 0.06724 -0.06930 0.00000 46 4S 0.00000 0.01156 0.00537 -0.00455 0.00000 47 4PX 0.02255 0.00000 0.00000 0.00000 -0.02212 48 4PY 0.00000 0.02621 -0.00716 0.00653 0.00000 49 4PZ 0.00000 -0.01090 0.03360 -0.03473 0.00000 50 5D 0 0.00000 -0.00161 0.00105 -0.00092 0.00000 51 5D+1 0.00116 0.00000 0.00000 0.00000 -0.00043 52 5D-1 0.00000 0.00048 0.00151 -0.00130 0.00000 53 5D+2 0.00000 -0.00145 0.00036 -0.00042 0.00000 54 5D-2 0.00194 0.00000 0.00000 0.00000 -0.00110 55 4 Br 1S 0.00000 0.00000 -0.00258 0.01029 0.00000 56 2S 0.00000 0.00000 -0.00560 0.02415 0.00000 57 3PX 0.04925 0.00000 0.00000 0.00000 0.05779 58 3PY 0.00000 0.08101 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.05791 -0.07878 0.00000 60 4PX 0.04437 0.00000 0.00000 0.00000 0.05602 61 4PY 0.00000 0.07361 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.04282 -0.05671 0.00000 16 17 18 19 20 16 5D-1 0.02409 17 5D+2 0.00000 0.00967 18 5D-2 0.00000 0.00000 0.00939 19 2 Cl 1S -0.00382 -0.00222 0.00000 2.16363 20 2S 0.01673 0.01049 0.00000 -0.62713 2.40716 21 2PX 0.00000 0.00000 -0.02739 0.00000 0.00000 22 2PY -0.03956 -0.01113 0.00000 -0.00346 0.01562 23 2PZ 0.00324 0.02318 0.00000 0.00201 -0.00905 24 3S -0.03136 -0.02089 0.00000 0.09547 -0.49756 25 3PX 0.00000 0.00000 0.06980 0.00000 0.00000 26 3PY 0.09158 0.02225 0.00000 0.00964 -0.04271 27 3PZ -0.00380 -0.05458 0.00000 -0.00558 0.02473 28 4S -0.00898 -0.00349 0.00000 0.07695 -0.29781 29 4PX 0.00000 0.00000 0.03892 0.00000 0.00000 30 4PY 0.03824 0.00458 0.00000 0.00261 -0.02124 31 4PZ 0.00386 -0.02469 0.00000 -0.00156 0.01248 32 5D 0 0.00154 -0.00023 0.00000 -0.00028 0.00118 33 5D+1 0.00000 0.00000 0.00117 0.00000 0.00000 34 5D-1 0.00244 0.00264 0.00000 -0.00113 0.00463 35 5D+2 0.00268 0.00141 0.00000 -0.00084 0.00336 36 5D-2 0.00000 0.00000 -0.00180 0.00000 0.00000 37 3 Cl 1S 0.00382 -0.00222 0.00000 0.00001 -0.00004 38 2S -0.01673 0.01049 0.00000 -0.00004 0.00013 39 2PX 0.00000 0.00000 0.02739 0.00000 0.00000 40 2PY -0.03956 0.01113 0.00000 0.00144 -0.00632 41 2PZ -0.00324 0.02318 0.00000 -0.00033 0.00160 42 3S 0.03136 -0.02089 0.00000 0.00017 -0.00067 43 3PX 0.00000 0.00000 -0.06980 0.00000 0.00000 44 3PY 0.09158 -0.02225 0.00000 -0.00360 0.01605 45 3PZ 0.00380 -0.05458 0.00000 0.00105 -0.00516 46 4S 0.00898 -0.00349 0.00000 0.00112 -0.00461 47 4PX 0.00000 0.00000 -0.03892 0.00000 0.00000 48 4PY 0.03824 -0.00458 0.00000 -0.00001 0.00271 49 4PZ -0.00386 -0.02469 0.00000 -0.00045 -0.00152 50 5D 0 -0.00154 -0.00023 0.00000 -0.00007 -0.00010 51 5D+1 0.00000 0.00000 -0.00117 0.00000 0.00000 52 5D-1 0.00244 -0.00264 0.00000 -0.00008 0.00028 53 5D+2 -0.00268 0.00141 0.00000 0.00000 -0.00028 54 5D-2 0.00000 0.00000 -0.00180 0.00000 0.00000 55 4 Br 1S 0.00000 0.00212 0.00000 0.00013 -0.00060 56 2S 0.00000 0.00664 0.00000 0.00085 -0.00393 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.05911 0.00000 0.00000 -0.00223 0.01008 59 3PZ 0.00000 -0.02330 0.00000 0.00232 -0.00993 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.05432 0.00000 0.00000 -0.00001 0.00485 62 4PZ 0.00000 -0.01870 0.00000 0.00110 -0.00506 21 22 23 24 25 21 2PX 2.11575 22 2PY 0.00000 2.10204 23 2PZ 0.00000 0.01089 2.11421 24 3S 0.00000 -0.03264 0.01893 1.15652 25 3PX -0.32975 0.00000 0.00000 0.00000 0.98807 26 3PY 0.00000 -0.29265 -0.02982 0.08286 0.00000 27 3PZ 0.00000 -0.02974 -0.32600 -0.04788 0.00000 28 4S 0.00000 -0.05513 0.03202 0.48915 0.00000 29 4PX -0.22565 0.00000 0.00000 0.00000 0.53067 30 4PY 0.00000 -0.15942 -0.04002 0.06006 0.00000 31 4PZ 0.00000 -0.04069 -0.20498 -0.03519 0.00000 32 5D 0 0.00000 -0.00640 -0.00682 -0.00233 0.00000 33 5D+1 -0.00657 0.00000 0.00000 0.00000 0.01733 34 5D-1 0.00000 -0.00692 0.01096 -0.00899 0.00000 35 5D+2 0.00000 -0.01094 0.00026 -0.00641 0.00000 36 5D-2 0.01133 0.00000 0.00000 0.00000 -0.02990 37 3 Cl 1S 0.00000 -0.00144 -0.00033 0.00017 0.00000 38 2S 0.00000 0.00632 0.00160 -0.00067 0.00000 39 2PX -0.00800 0.00000 0.00000 0.00000 0.02043 40 2PY 0.00000 0.01946 -0.00023 0.01402 0.00000 41 2PZ 0.00000 0.00023 -0.00324 -0.00158 0.00000 42 3S 0.00000 -0.01402 -0.00158 0.00214 0.00000 43 3PX 0.02043 0.00000 0.00000 0.00000 -0.05095 44 3PY 0.00000 -0.05104 0.00033 -0.03269 0.00000 45 3PZ 0.00000 0.00003 0.00842 0.00113 0.00000 46 4S 0.00000 -0.01037 -0.01700 0.01049 0.00000 47 4PX 0.01709 0.00000 0.00000 0.00000 -0.04725 48 4PY 0.00000 -0.02906 -0.00663 -0.00998 0.00000 49 4PZ 0.00000 0.00437 0.00200 0.00536 0.00000 50 5D 0 0.00000 -0.00150 -0.00011 0.00070 0.00000 51 5D+1 -0.00005 0.00000 0.00000 0.00000 -0.00003 52 5D-1 0.00000 -0.00091 -0.00030 -0.00093 0.00000 53 5D+2 0.00000 -0.00170 -0.00062 0.00121 0.00000 54 5D-2 -0.00130 0.00000 0.00000 0.00000 0.00315 55 4 Br 1S 0.00000 -0.00088 0.00483 0.00120 0.00000 56 2S 0.00000 0.00145 0.02021 0.00883 0.00000 57 3PX 0.01612 0.00000 0.00000 0.00000 -0.03976 58 3PY 0.00000 -0.00438 0.01926 -0.01259 0.00000 59 3PZ 0.00000 0.02189 -0.03125 0.02495 0.00000 60 4PX 0.02094 0.00000 0.00000 0.00000 -0.05696 61 4PY 0.00000 -0.00453 0.02305 -0.01194 0.00000 62 4PZ 0.00000 0.01631 -0.03043 0.01438 0.00000 26 27 28 29 30 26 3PY 0.89137 27 3PZ 0.07967 0.98057 28 4S 0.14337 -0.08364 0.23944 29 4PX 0.00000 0.00000 0.00000 0.28720 30 4PY 0.36036 0.10238 0.06013 0.00000 0.15374 31 4PZ 0.10419 0.47725 -0.03469 0.00000 0.07493 32 5D 0 0.01717 0.01789 -0.00026 0.00000 0.00803 33 5D+1 0.00000 0.00000 0.00000 0.00921 0.00000 34 5D-1 0.01979 -0.02981 0.00149 0.00000 0.00522 35 5D+2 0.03022 -0.00143 0.00187 0.00000 0.01140 36 5D-2 0.00000 0.00000 0.00000 -0.01590 0.00000 37 3 Cl 1S 0.00360 0.00105 0.00112 0.00000 0.00001 38 2S -0.01605 -0.00516 -0.00461 0.00000 -0.00271 39 2PX 0.00000 0.00000 0.00000 0.01709 0.00000 40 2PY -0.05104 -0.00003 0.01037 0.00000 -0.02906 41 2PZ -0.00033 0.00842 -0.01700 0.00000 0.00663 42 3S 0.03269 0.00113 0.01049 0.00000 0.00998 43 3PX 0.00000 0.00000 0.00000 -0.04725 0.00000 44 3PY 0.13538 0.00066 -0.03554 0.00000 0.07617 45 3PZ -0.00066 -0.02185 0.05513 0.00000 -0.01898 46 4S 0.03554 0.05513 0.00277 0.00000 0.01621 47 4PX 0.00000 0.00000 0.00000 -0.03540 0.00000 48 4PY 0.07617 0.01898 -0.01621 0.00000 0.04199 49 4PZ -0.01022 -0.00523 0.02764 0.00000 -0.01389 50 5D 0 0.00326 0.00052 0.00265 0.00000 0.00059 51 5D+1 0.00000 0.00000 0.00000 -0.00047 0.00000 52 5D-1 0.00289 0.00079 0.00098 0.00000 0.00120 53 5D+2 0.00372 0.00180 0.00196 0.00000 0.00088 54 5D-2 0.00000 0.00000 0.00000 0.00100 0.00000 55 4 Br 1S 0.00187 -0.01236 0.00404 0.00000 -0.00161 56 2S -0.00614 -0.05646 0.01220 0.00000 -0.01017 57 3PX 0.00000 0.00000 0.00000 -0.03915 0.00000 58 3PY 0.01198 -0.05102 -0.05563 0.00000 0.01257 59 3PZ -0.05632 0.08421 0.00411 0.00000 -0.02146 60 4PX 0.00000 0.00000 0.00000 -0.04691 0.00000 61 4PY 0.01004 -0.06115 -0.04915 0.00000 0.00982 62 4PZ -0.04209 0.07860 0.00091 0.00000 -0.01509 31 32 33 34 35 31 4PZ 0.23922 32 5D 0 0.00978 0.00070 33 5D+1 0.00000 0.00000 0.00032 34 5D-1 -0.01253 -0.00018 0.00000 0.00173 35 5D+2 0.00175 0.00058 0.00000 0.00096 0.00123 36 5D-2 0.00000 0.00000 -0.00055 0.00000 0.00000 37 3 Cl 1S -0.00045 -0.00007 0.00000 0.00008 0.00000 38 2S -0.00152 -0.00010 0.00000 -0.00028 -0.00028 39 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 40 2PY -0.00437 0.00150 0.00000 -0.00091 0.00170 41 2PZ 0.00200 -0.00011 0.00000 0.00030 -0.00062 42 3S 0.00536 0.00070 0.00000 0.00093 0.00121 43 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 44 3PY 0.01022 -0.00326 0.00000 0.00289 -0.00372 45 3PZ -0.00523 0.00052 0.00000 -0.00079 0.00180 46 4S 0.02764 0.00265 0.00000 -0.00098 0.00196 47 4PX 0.00000 0.00000 -0.00047 0.00000 0.00000 48 4PY 0.01389 -0.00059 0.00000 0.00120 -0.00088 49 4PZ -0.00138 0.00069 0.00000 -0.00086 0.00112 50 5D 0 0.00069 0.00018 0.00000 0.00004 0.00029 51 5D+1 0.00000 0.00000 0.00003 0.00000 0.00000 52 5D-1 0.00086 -0.00004 0.00000 -0.00009 -0.00010 53 5D+2 0.00112 0.00029 0.00000 0.00010 0.00044 54 5D-2 0.00000 0.00000 0.00010 0.00000 0.00000 55 4 Br 1S -0.00425 -0.00026 0.00000 0.00070 0.00015 56 2S -0.02328 -0.00169 0.00000 0.00293 0.00015 57 3PX 0.00000 0.00000 0.00236 0.00000 0.00000 58 3PY -0.04229 0.00353 0.00000 -0.00153 0.00034 59 3PZ 0.04030 -0.00300 0.00000 0.00173 -0.00069 60 4PX 0.00000 0.00000 0.00186 0.00000 0.00000 61 4PY -0.04562 0.00298 0.00000 -0.00097 0.00037 62 4PZ 0.03779 -0.00182 0.00000 0.00048 -0.00066 36 37 38 39 40 36 5D-2 0.00094 37 3 Cl 1S 0.00000 2.16363 38 2S 0.00000 -0.62713 2.40716 39 2PX 0.00130 0.00000 0.00000 2.11575 40 2PY 0.00000 0.00346 -0.01562 0.00000 2.10204 41 2PZ 0.00000 0.00201 -0.00905 0.00000 -0.01089 42 3S 0.00000 0.09547 -0.49756 0.00000 0.03264 43 3PX -0.00315 0.00000 0.00000 -0.32975 0.00000 44 3PY 0.00000 -0.00964 0.04271 0.00000 -0.29265 45 3PZ 0.00000 -0.00558 0.02473 0.00000 0.02974 46 4S 0.00000 0.07695 -0.29781 0.00000 0.05513 47 4PX -0.00100 0.00000 0.00000 -0.22565 0.00000 48 4PY 0.00000 -0.00261 0.02124 0.00000 -0.15942 49 4PZ 0.00000 -0.00156 0.01248 0.00000 0.04069 50 5D 0 0.00000 -0.00028 0.00118 0.00000 0.00640 51 5D+1 -0.00010 0.00000 0.00000 -0.00657 0.00000 52 5D-1 0.00000 0.00113 -0.00463 0.00000 -0.00692 53 5D+2 0.00000 -0.00084 0.00336 0.00000 0.01094 54 5D-2 -0.00025 0.00000 0.00000 -0.01133 0.00000 55 4 Br 1S 0.00000 0.00013 -0.00060 0.00000 0.00088 56 2S 0.00000 0.00085 -0.00393 0.00000 -0.00145 57 3PX -0.00153 0.00000 0.00000 0.01612 0.00000 58 3PY 0.00000 0.00223 -0.01008 0.00000 -0.00438 59 3PZ 0.00000 0.00232 -0.00993 0.00000 -0.02189 60 4PX -0.00075 0.00000 0.00000 0.02094 0.00000 61 4PY 0.00000 0.00001 -0.00485 0.00000 -0.00453 62 4PZ 0.00000 0.00110 -0.00506 0.00000 -0.01631 41 42 43 44 45 41 2PZ 2.11421 42 3S 0.01893 1.15652 43 3PX 0.00000 0.00000 0.98807 44 3PY 0.02982 -0.08286 0.00000 0.89137 45 3PZ -0.32600 -0.04788 0.00000 -0.07967 0.98057 46 4S 0.03202 0.48915 0.00000 -0.14337 -0.08364 47 4PX 0.00000 0.00000 0.53067 0.00000 0.00000 48 4PY 0.04002 -0.06006 0.00000 0.36036 -0.10238 49 4PZ -0.20498 -0.03519 0.00000 -0.10419 0.47725 50 5D 0 -0.00682 -0.00233 0.00000 -0.01717 0.01789 51 5D+1 0.00000 0.00000 0.01733 0.00000 0.00000 52 5D-1 -0.01096 0.00899 0.00000 0.01979 0.02981 53 5D+2 0.00026 -0.00641 0.00000 -0.03022 -0.00143 54 5D-2 0.00000 0.00000 0.02990 0.00000 0.00000 55 4 Br 1S 0.00483 0.00120 0.00000 -0.00187 -0.01236 56 2S 0.02021 0.00883 0.00000 0.00614 -0.05646 57 3PX 0.00000 0.00000 -0.03976 0.00000 0.00000 58 3PY -0.01926 0.01259 0.00000 0.01198 0.05102 59 3PZ -0.03125 0.02495 0.00000 0.05632 0.08421 60 4PX 0.00000 0.00000 -0.05696 0.00000 0.00000 61 4PY -0.02305 0.01194 0.00000 0.01004 0.06115 62 4PZ -0.03043 0.01438 0.00000 0.04209 0.07860 46 47 48 49 50 46 4S 0.23944 47 4PX 0.00000 0.28720 48 4PY -0.06013 0.00000 0.15374 49 4PZ -0.03469 0.00000 -0.07493 0.23922 50 5D 0 -0.00026 0.00000 -0.00803 0.00978 0.00070 51 5D+1 0.00000 0.00921 0.00000 0.00000 0.00000 52 5D-1 -0.00149 0.00000 0.00522 0.01253 0.00018 53 5D+2 0.00187 0.00000 -0.01140 0.00175 0.00058 54 5D-2 0.00000 0.01590 0.00000 0.00000 0.00000 55 4 Br 1S 0.00404 0.00000 0.00161 -0.00425 -0.00026 56 2S 0.01220 0.00000 0.01017 -0.02328 -0.00169 57 3PX 0.00000 -0.03915 0.00000 0.00000 0.00000 58 3PY 0.05563 0.00000 0.01257 0.04229 -0.00353 59 3PZ 0.00411 0.00000 0.02146 0.04030 -0.00300 60 4PX 0.00000 -0.04691 0.00000 0.00000 0.00000 61 4PY 0.04915 0.00000 0.00982 0.04562 -0.00298 62 4PZ 0.00091 0.00000 0.01509 0.03779 -0.00182 51 52 53 54 55 51 5D+1 0.00032 52 5D-1 0.00000 0.00173 53 5D+2 0.00000 -0.00096 0.00123 54 5D-2 0.00055 0.00000 0.00000 0.00094 55 4 Br 1S 0.00000 -0.00070 0.00015 0.00000 0.16376 56 2S 0.00000 -0.00293 0.00015 0.00000 0.43785 57 3PX 0.00236 0.00000 0.00000 0.00153 0.00000 58 3PY 0.00000 -0.00153 -0.00034 0.00000 0.00000 59 3PZ 0.00000 -0.00173 -0.00069 0.00000 0.02736 60 4PX 0.00186 0.00000 0.00000 0.00075 0.00000 61 4PY 0.00000 -0.00097 -0.00037 0.00000 0.00000 62 4PZ 0.00000 -0.00048 -0.00066 0.00000 0.03505 56 57 58 59 60 56 2S 1.17628 57 3PX 0.00000 0.56808 58 3PY 0.00000 0.00000 0.59549 59 3PZ 0.11351 0.00000 0.00000 0.46831 60 4PX 0.00000 0.53622 0.00000 0.00000 0.50695 61 4PY 0.00000 0.00000 0.54650 0.00000 0.00000 62 4PZ 0.12078 0.00000 0.00000 0.33273 0.00000 61 62 61 4PY 0.50197 62 4PZ 0.00000 0.23892 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.13108 2 2S -0.13232 2.20619 3 2PX 0.00000 0.00000 1.98579 4 2PY 0.00000 0.00000 0.00000 2.00917 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.00884 6 3S 0.00015 -0.04776 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00550 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00779 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00843 10 4S 0.00013 -0.00347 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00182 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00051 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00009 0.00000 -0.00028 -0.00010 25 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 26 3PY 0.00002 -0.00145 0.00000 -0.00140 -0.00077 27 3PZ 0.00001 -0.00048 0.00000 -0.00079 -0.00002 28 4S 0.00000 0.00050 0.00000 -0.00012 -0.00007 29 4PX 0.00000 0.00000 -0.00076 0.00000 0.00000 30 4PY 0.00016 -0.00541 0.00000 -0.00190 -0.00148 31 4PZ 0.00005 -0.00186 0.00000 -0.00147 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00004 0.00000 -0.00004 0.00000 35 5D+2 0.00000 -0.00003 0.00000 -0.00001 -0.00001 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.00009 0.00000 -0.00028 -0.00010 43 3PX 0.00000 0.00000 -0.00015 0.00000 0.00000 44 3PY 0.00002 -0.00145 0.00000 -0.00140 -0.00077 45 3PZ 0.00001 -0.00048 0.00000 -0.00079 -0.00002 46 4S 0.00000 0.00050 0.00000 -0.00012 -0.00007 47 4PX 0.00000 0.00000 -0.00076 0.00000 0.00000 48 4PY 0.00016 -0.00541 0.00000 -0.00190 -0.00148 49 4PZ 0.00005 -0.00186 0.00000 -0.00147 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 -0.00004 0.00000 -0.00004 0.00000 53 5D+2 0.00000 -0.00003 0.00000 -0.00001 -0.00001 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 56 2S 0.00000 0.00009 0.00000 0.00000 -0.00054 57 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000 59 3PZ 0.00001 -0.00078 0.00000 0.00000 -0.00131 60 4PX 0.00000 0.00000 -0.00073 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 -0.00045 0.00000 62 4PZ 0.00021 -0.00847 0.00000 0.00000 -0.00524 6 7 8 9 10 6 3S 0.58881 7 3PX 0.00000 0.09309 8 3PY 0.00000 0.00000 0.25303 9 3PZ 0.00000 0.00000 0.00000 0.25964 10 4S 0.00938 0.00000 0.00000 0.00000 0.00203 11 4PX 0.00000 0.01919 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.00480 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.01843 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 0.00000 0.00004 0.00001 -0.00006 20 2S -0.00011 0.00000 -0.00160 -0.00056 0.00136 21 2PX 0.00000 -0.00041 0.00000 0.00000 0.00000 22 2PY -0.00131 0.00000 -0.00169 -0.00108 -0.00004 23 2PZ -0.00043 0.00000 -0.00112 -0.00001 0.00001 24 3S 0.00042 0.00000 0.01581 0.00576 -0.00519 25 3PX 0.00000 0.01507 0.00000 0.00000 0.00000 26 3PY 0.04429 0.00000 0.04374 0.03139 0.00209 27 3PZ 0.01442 0.00000 0.03256 -0.00001 -0.00031 28 4S -0.01870 0.00000 -0.01264 -0.00344 -0.00578 29 4PX 0.00000 0.02250 0.00000 0.00000 0.00000 30 4PY 0.03908 0.00000 0.01859 0.02231 0.00264 31 4PZ 0.01339 0.00000 0.02246 0.00080 -0.00070 32 5D 0 0.00002 0.00000 0.00002 0.00035 0.00000 33 5D+1 0.00000 0.00014 0.00000 0.00000 0.00000 34 5D-1 0.00108 0.00000 0.00123 0.00003 0.00000 35 5D+2 0.00080 0.00000 0.00037 0.00051 0.00001 36 5D-2 0.00000 0.00040 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00004 0.00001 -0.00006 38 2S -0.00011 0.00000 -0.00160 -0.00056 0.00136 39 2PX 0.00000 -0.00041 0.00000 0.00000 0.00000 40 2PY -0.00131 0.00000 -0.00169 -0.00108 -0.00004 41 2PZ -0.00043 0.00000 -0.00112 -0.00001 0.00001 42 3S 0.00042 0.00000 0.01581 0.00576 -0.00519 43 3PX 0.00000 0.01507 0.00000 0.00000 0.00000 44 3PY 0.04429 0.00000 0.04374 0.03139 0.00209 45 3PZ 0.01442 0.00000 0.03256 -0.00001 -0.00031 46 4S -0.01870 0.00000 -0.01264 -0.00344 -0.00578 47 4PX 0.00000 0.02250 0.00000 0.00000 0.00000 48 4PY 0.03908 0.00000 0.01859 0.02231 0.00264 49 4PZ 0.01339 0.00000 0.02246 0.00080 -0.00070 50 5D 0 0.00002 0.00000 0.00002 0.00035 0.00000 51 5D+1 0.00000 0.00014 0.00000 0.00000 0.00000 52 5D-1 0.00108 0.00000 0.00123 0.00003 0.00000 53 5D+2 0.00080 0.00000 0.00037 0.00051 0.00001 54 5D-2 0.00000 0.00040 0.00000 0.00000 0.00000 55 4 Br 1S -0.00086 0.00000 0.00000 0.00242 -0.00075 56 2S -0.01242 0.00000 0.00000 0.00153 -0.00369 57 3PX 0.00000 0.00939 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00602 0.00000 0.00000 59 3PZ 0.04263 0.00000 0.00000 0.07611 -0.00013 60 4PX 0.00000 0.02568 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.01555 0.00000 0.00000 62 4PZ 0.07808 0.00000 0.00000 0.08507 -0.00012 11 12 13 14 15 11 4PX 0.00992 12 4PY 0.00000 0.01828 13 4PZ 0.00000 0.00000 0.01484 14 5D 0 0.00000 0.00000 0.00000 0.02136 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00855 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.00000 -0.00008 -0.00003 0.00000 0.00000 20 2S 0.00000 0.00173 0.00062 -0.00003 0.00000 21 2PX -0.00014 0.00000 0.00000 0.00000 -0.00006 22 2PY 0.00000 0.00006 -0.00001 0.00000 0.00000 23 2PZ 0.00000 -0.00003 -0.00012 -0.00018 0.00000 24 3S 0.00000 -0.00522 -0.00218 0.00027 0.00000 25 3PX 0.00615 0.00000 0.00000 0.00000 0.00236 26 3PY 0.00000 -0.00115 0.00087 0.00013 0.00000 27 3PZ 0.00000 0.00168 0.00536 0.00657 0.00000 28 4S 0.00000 -0.00612 -0.00165 0.00011 0.00000 29 4PX 0.00925 0.00000 0.00000 0.00000 0.00264 30 4PY 0.00000 0.00071 0.00159 0.00048 0.00000 31 4PZ 0.00000 0.00242 0.00946 0.00570 0.00000 32 5D 0 0.00000 0.00002 0.00003 0.00006 0.00000 33 5D+1 0.00002 0.00000 0.00000 0.00000 0.00001 34 5D-1 0.00000 0.00000 0.00003 0.00009 0.00000 35 5D+2 0.00000 0.00002 0.00000 0.00002 0.00000 36 5D-2 0.00006 0.00000 0.00000 0.00000 0.00007 37 3 Cl 1S 0.00000 -0.00008 -0.00003 0.00000 0.00000 38 2S 0.00000 0.00173 0.00062 -0.00003 0.00000 39 2PX -0.00014 0.00000 0.00000 0.00000 -0.00006 40 2PY 0.00000 0.00006 -0.00001 0.00000 0.00000 41 2PZ 0.00000 -0.00003 -0.00012 -0.00018 0.00000 42 3S 0.00000 -0.00522 -0.00218 0.00027 0.00000 43 3PX 0.00615 0.00000 0.00000 0.00000 0.00236 44 3PY 0.00000 -0.00115 0.00087 0.00013 0.00000 45 3PZ 0.00000 0.00168 0.00536 0.00657 0.00000 46 4S 0.00000 -0.00612 -0.00165 0.00011 0.00000 47 4PX 0.00925 0.00000 0.00000 0.00000 0.00264 48 4PY 0.00000 0.00071 0.00159 0.00048 0.00000 49 4PZ 0.00000 0.00242 0.00946 0.00570 0.00000 50 5D 0 0.00000 0.00002 0.00003 0.00006 0.00000 51 5D+1 0.00002 0.00000 0.00000 0.00000 0.00001 52 5D-1 0.00000 0.00000 0.00003 0.00009 0.00000 53 5D+2 0.00000 0.00002 0.00000 0.00002 0.00000 54 5D-2 0.00006 0.00000 0.00000 0.00000 0.00007 55 4 Br 1S 0.00000 0.00000 -0.00082 0.00148 0.00000 56 2S 0.00000 0.00000 -0.00304 0.00474 0.00000 57 3PX 0.00639 0.00000 0.00000 0.00000 0.00518 58 3PY 0.00000 0.01052 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 -0.00614 0.01987 0.00000 60 4PX 0.01670 0.00000 0.00000 0.00000 0.01100 61 4PY 0.00000 0.02770 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 -0.00738 0.01002 0.00000 16 17 18 19 20 16 5D-1 0.02409 17 5D+2 0.00000 0.00967 18 5D-2 0.00000 0.00000 0.00939 19 2 Cl 1S 0.00001 0.00001 0.00000 2.16363 20 2S -0.00054 -0.00029 0.00000 -0.16757 2.40716 21 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 22 2PY -0.00084 -0.00017 0.00000 0.00000 0.00000 23 2PZ -0.00003 -0.00029 0.00000 0.00000 0.00000 24 3S 0.00517 0.00297 0.00000 0.00107 -0.16709 25 3PX 0.00000 0.00000 0.00724 0.00000 0.00000 26 3PY 0.01905 0.00284 0.00000 0.00000 0.00000 27 3PZ 0.00020 0.00732 0.00000 0.00000 0.00000 28 4S 0.00138 0.00046 0.00000 0.00262 -0.07614 29 4PX 0.00000 0.00000 0.00802 0.00000 0.00000 30 4PY 0.00600 0.00015 0.00000 0.00000 0.00000 31 4PZ 0.00018 0.00341 0.00000 0.00000 0.00000 32 5D 0 0.00011 0.00001 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00008 0.00000 0.00000 34 5D-1 0.00018 0.00029 0.00000 0.00000 0.00000 35 5D+2 0.00029 0.00008 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00017 0.00000 0.00000 37 3 Cl 1S 0.00001 0.00001 0.00000 0.00000 0.00000 38 2S -0.00054 -0.00029 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 40 2PY -0.00084 -0.00017 0.00000 0.00000 0.00000 41 2PZ -0.00003 -0.00029 0.00000 0.00000 0.00000 42 3S 0.00517 0.00297 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00724 0.00000 0.00000 44 3PY 0.01905 0.00284 0.00000 0.00000 0.00000 45 3PZ 0.00020 0.00732 0.00000 0.00000 0.00000 46 4S 0.00138 0.00046 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00802 0.00000 0.00000 48 4PY 0.00600 0.00015 0.00000 0.00000 0.00001 49 4PZ 0.00018 0.00341 0.00000 0.00000 0.00000 50 5D 0 0.00011 0.00001 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00008 0.00000 0.00000 52 5D-1 0.00018 0.00029 0.00000 0.00000 0.00000 53 5D+2 0.00029 0.00008 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00017 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00530 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.01067 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 22 23 24 25 21 2PX 2.11575 22 2PY 0.00000 2.10204 23 2PZ 0.00000 0.00000 2.11421 24 3S 0.00000 0.00000 0.00000 1.15652 25 3PX -0.10731 0.00000 0.00000 0.00000 0.98807 26 3PY 0.00000 -0.09524 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.10609 0.00000 0.00000 28 4S 0.00000 0.00000 0.00000 0.40397 0.00000 29 4PX -0.01611 0.00000 0.00000 0.00000 0.33131 30 4PY 0.00000 -0.01138 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 -0.01463 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 -0.00001 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00000 0.00000 0.00006 0.00000 47 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018 48 4PY 0.00000 0.00004 0.00000 -0.00023 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00001 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 -0.00016 61 4PY 0.00000 0.00000 0.00001 -0.00010 0.00000 62 4PZ 0.00000 0.00001 0.00002 -0.00022 0.00000 26 27 28 29 30 26 3PY 0.89137 27 3PZ 0.00000 0.98057 28 4S 0.00000 0.00000 0.23944 29 4PX 0.00000 0.00000 0.00000 0.28720 30 4PY 0.22498 0.00000 0.00000 0.00000 0.15374 31 4PZ 0.00000 0.29796 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00004 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00001 0.00000 0.00006 0.00000 -0.00023 43 3PX 0.00000 0.00000 0.00000 -0.00018 0.00000 44 3PY -0.00008 0.00000 -0.00036 0.00000 -0.00270 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S -0.00036 0.00000 0.00010 0.00000 -0.00150 47 4PX 0.00000 0.00000 0.00000 -0.00127 0.00000 48 4PY -0.00270 0.00000 -0.00150 0.00000 -0.00851 49 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 -0.00001 0.00000 0.00001 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 -0.00001 0.00000 0.00001 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00001 0.00000 0.00001 56 2S 0.00001 -0.00012 0.00019 0.00000 0.00023 57 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 58 3PY 0.00000 -0.00001 -0.00021 0.00000 -0.00005 59 3PZ -0.00001 -0.00002 -0.00003 0.00000 -0.00029 60 4PX 0.00000 0.00000 0.00000 -0.00132 0.00000 61 4PY -0.00004 -0.00077 -0.00178 0.00000 -0.00018 62 4PZ -0.00053 -0.00159 -0.00006 0.00000 -0.00127 31 32 33 34 35 31 4PZ 0.23922 32 5D 0 0.00000 0.00070 33 5D+1 0.00000 0.00000 0.00032 34 5D-1 0.00000 0.00000 0.00000 0.00173 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00123 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 -0.00001 0.00000 0.00000 -0.00001 47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PY 0.00000 0.00001 0.00000 0.00000 0.00001 49 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S -0.00004 0.00000 0.00000 0.00000 0.00000 56 2S -0.00097 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY -0.00056 0.00000 0.00000 0.00000 0.00000 59 3PZ -0.00087 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00385 0.00002 0.00000 0.00000 0.00000 62 4PZ -0.00479 0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 5D-2 0.00094 37 3 Cl 1S 0.00000 2.16363 38 2S 0.00000 -0.16757 2.40716 39 2PX 0.00000 0.00000 0.00000 2.11575 40 2PY 0.00000 0.00000 0.00000 0.00000 2.10204 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 0.00107 -0.16709 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 -0.10731 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 -0.09524 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00000 0.00262 -0.07614 0.00000 0.00000 47 4PX 0.00000 0.00000 0.00000 -0.01611 0.00000 48 4PY 0.00000 0.00000 0.00000 0.00000 -0.01138 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001 41 42 43 44 45 41 2PZ 2.11421 42 3S 0.00000 1.15652 43 3PX 0.00000 0.00000 0.98807 44 3PY 0.00000 0.00000 0.00000 0.89137 45 3PZ -0.10609 0.00000 0.00000 0.00000 0.98057 46 4S 0.00000 0.40397 0.00000 0.00000 0.00000 47 4PX 0.00000 0.00000 0.33131 0.00000 0.00000 48 4PY 0.00000 0.00000 0.00000 0.22498 0.00000 49 4PZ -0.01463 0.00000 0.00000 0.00000 0.29796 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00001 0.00000 0.00001 -0.00012 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 59 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 60 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 61 4PY 0.00001 -0.00010 0.00000 -0.00004 -0.00077 62 4PZ 0.00002 -0.00022 0.00000 -0.00053 -0.00159 46 47 48 49 50 46 4S 0.23944 47 4PX 0.00000 0.28720 48 4PY 0.00000 0.00000 0.15374 49 4PZ 0.00000 0.00000 0.00000 0.23922 50 5D 0 0.00000 0.00000 0.00000 0.00000 0.00070 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 4 Br 1S 0.00001 0.00000 0.00001 -0.00004 0.00000 56 2S 0.00019 0.00000 0.00023 -0.00097 0.00000 57 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 58 3PY -0.00021 0.00000 -0.00005 -0.00056 0.00000 59 3PZ -0.00003 0.00000 -0.00029 -0.00087 0.00000 60 4PX 0.00000 -0.00132 0.00000 0.00000 0.00000 61 4PY -0.00178 0.00000 -0.00018 -0.00385 0.00002 62 4PZ -0.00006 0.00000 -0.00127 -0.00479 0.00001 51 52 53 54 55 51 5D+1 0.00032 52 5D-1 0.00000 0.00173 53 5D+2 0.00000 0.00000 0.00123 54 5D-2 0.00000 0.00000 0.00000 0.00094 55 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16376 56 2S 0.00000 0.00000 0.00000 0.00000 0.31596 57 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 2S 1.17628 57 3PX 0.00000 0.56808 58 3PY 0.00000 0.00000 0.59549 59 3PZ 0.00000 0.00000 0.00000 0.46831 60 4PX 0.00000 0.36441 0.00000 0.00000 0.50695 61 4PY 0.00000 0.00000 0.37140 0.00000 0.00000 62 4PZ 0.00000 0.00000 0.00000 0.22612 0.00000 61 62 61 4PY 0.50197 62 4PZ 0.00000 0.23892 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99576 3 2PX 1.98685 4 2PY 1.98837 5 2PZ 1.98820 6 3S 0.84392 7 3PX 0.22826 8 3PY 0.49757 9 3PZ 0.51005 10 4S -0.00858 11 4PX 0.08108 12 4PY 0.03929 13 4PZ 0.00680 14 5D 0 0.08392 15 5D+1 0.03479 16 5D-1 0.10239 17 5D+2 0.04325 18 5D-2 0.04007 19 2 Cl 1S 1.99966 20 2S 1.99695 21 2PX 1.99156 22 2PY 1.99041 23 2PZ 1.99133 24 3S 1.41134 25 3PX 1.24240 26 3PY 1.15706 27 3PZ 1.23644 28 4S 0.52027 29 4PX 0.64118 30 4PY 0.43584 31 4PZ 0.56523 32 5D 0 0.00134 33 5D+1 0.00057 34 5D-1 0.00458 35 5D+2 0.00328 36 5D-2 0.00165 37 3 Cl 1S 1.99966 38 2S 1.99695 39 2PX 1.99156 40 2PY 1.99041 41 2PZ 1.99133 42 3S 1.41134 43 3PX 1.24240 44 3PY 1.15706 45 3PZ 1.23644 46 4S 0.52027 47 4PX 0.64118 48 4PY 0.43584 49 4PZ 0.56523 50 5D 0 0.00134 51 5D+1 0.00057 52 5D-1 0.00458 53 5D+2 0.00328 54 5D-2 0.00165 55 4 Br 1S 0.48112 56 2S 1.47759 57 3PX 0.95317 58 3PY 0.98703 59 3PZ 0.82226 60 4PX 0.92107 61 4PY 0.91348 62 4PZ 0.60040 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271455 0.385442 0.385442 0.419339 2 Cl 0.385442 16.844594 -0.019548 -0.019389 3 Cl 0.385442 -0.019548 16.844594 -0.019389 4 Br 0.419339 -0.019389 -0.019389 6.775561 Mulliken charges: 1 1 Al 0.538321 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538321 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 APT charges: 1 1 Al 1.647540 2 Cl -0.570153 3 Cl -0.570153 4 Br -0.507234 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647540 2 Cl -0.570153 3 Cl -0.570153 4 Br -0.507234 Electronic spatial extent (au): = 910.3519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1069 Tot= 0.1069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5847 YY= -56.7546 ZZ= -56.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8087 YY= -2.3613 ZZ= -2.4474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1874 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9085 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3289 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2437 YYYY= -563.9149 ZZZZ= -740.0976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5779 XXZZ= -135.6544 YYZZ= -220.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088190964216D+02 E-N=-3.210399291989D+03 KE= 1.164927233453D+03 Symmetry A1 KE= 6.168571843980D+02 Symmetry A2 KE= 4.563150217313D+01 Symmetry B1 KE= 6.619362046459D+01 Symmetry B2 KE= 4.362449264171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539761 137.061505 2 (A1)--O -101.539756 137.062123 3 (A1)--O -56.147999 79.224142 4 (B2)--O -9.473715 21.707941 5 (A1)--O -9.473698 21.709796 6 (B2)--O -7.233302 20.533715 7 (A1)--O -7.233278 20.537544 8 (B1)--O -7.228992 20.546172 9 (A2)--O -7.228975 20.548958 10 (B2)--O -7.228151 20.546722 11 (A1)--O -7.228146 20.547643 12 (A1)--O -4.238750 10.838671 13 (B1)--O -2.794284 9.821809 14 (A1)--O -2.790319 9.803766 15 (B2)--O -2.789838 9.802857 16 (A1)--O -0.844657 2.956589 17 (B2)--O -0.832923 3.127470 18 (A1)--O -0.781369 0.542564 19 (A1)--O -0.468040 1.897423 20 (B2)--O -0.407543 2.267021 21 (A1)--O -0.392811 1.348417 22 (B1)--O -0.369479 1.946908 23 (A1)--O -0.353094 1.959915 24 (A2)--O -0.350983 2.266793 25 (B2)--O -0.347227 2.050530 26 (B1)--O -0.327105 0.781921 27 (B2)--O -0.317297 1.024702 28 (A1)--V -0.071461 1.581899 29 (B1)--V -0.059491 1.180584 30 (B2)--V 0.047710 0.954304 31 (A1)--V 0.050909 0.994449 32 (A1)--V 0.088999 1.065367 33 (B1)--V 0.143917 0.918511 34 (A1)--V 0.164916 1.487143 35 (B2)--V 0.174075 1.648691 36 (B2)--V 0.332941 1.697363 37 (A1)--V 0.337474 1.770452 38 (A2)--V 0.362901 1.712034 39 (A1)--V 0.377492 1.224110 40 (B1)--V 0.379813 1.415066 41 (A2)--V 0.454802 2.384537 42 (A1)--V 0.459547 2.401961 43 (B2)--V 0.461638 2.146250 44 (B1)--V 0.484947 2.113400 45 (B2)--V 0.532436 2.126276 46 (A1)--V 0.550388 2.269634 47 (B1)--V 0.560682 1.677051 48 (A1)--V 0.596232 2.491031 49 (A1)--V 0.616834 2.280279 50 (B2)--V 0.620096 2.554499 51 (B2)--V 0.657921 2.888785 52 (A2)--V 0.847315 2.625327 53 (B2)--V 0.848908 2.628388 54 (B1)--V 0.849229 2.628961 55 (A1)--V 0.855648 2.627318 56 (B2)--V 0.897065 2.750772 57 (B1)--V 0.913389 2.679087 58 (A2)--V 0.950757 2.635544 59 (A1)--V 0.998359 2.738137 60 (A1)--V 1.198950 3.074673 61 (B2)--V 1.273418 3.216613 62 (A1)--V 19.061194 4.346051 Total kinetic energy from orbitals= 1.164927233453D+03 Exact polarizability: 32.508 0.000 55.400 0.000 0.000 65.791 Approx polarizability: 42.121 0.000 74.815 0.000 0.000 91.795 ******************************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: 11864 in NPA, 15596 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 -55.20155 2 Al 1 S Cor( 2S) 1.99990 -5.15049 3 Al 1 S Val( 3S) 0.63043 -0.21524 4 Al 1 S Ryd( 4S) 0.00018 0.11137 5 Al 1 px Cor( 2p) 1.99986 -2.79341 6 Al 1 px Val( 3p) 0.25630 -0.08589 7 Al 1 px Ryd( 4p) 0.00057 0.13805 8 Al 1 py Cor( 2p) 1.99996 -2.78577 9 Al 1 py Val( 3p) 0.31424 -0.00098 10 Al 1 py Ryd( 4p) 0.00456 0.15890 11 Al 1 pz Cor( 2p) 1.99996 -2.78673 12 Al 1 pz Val( 3p) 0.33845 0.03239 13 Al 1 pz Ryd( 4p) 0.00613 0.20770 14 Al 1 dxy Ryd( 3d) 0.00799 0.45691 15 Al 1 dxz Ryd( 3d) 0.00718 0.42663 16 Al 1 dyz Ryd( 3d) 0.01644 0.64336 17 Al 1 dx2y2 Ryd( 3d) 0.00661 0.58563 18 Al 1 dz2 Ryd( 3d) 0.01567 0.55131 19 Cl 2 S Cor( 1S) 2.00000 -100.82522 20 Cl 2 S Cor( 2S) 1.99979 -9.86655 21 Cl 2 S Val( 3S) 1.90382 -1.08128 22 Cl 2 S Ryd( 4S) 0.00040 0.61286 23 Cl 2 px Cor( 2p) 1.99999 -7.22528 24 Cl 2 px Val( 3p) 1.90945 -0.34642 25 Cl 2 px Ryd( 4p) 0.00051 0.47712 26 Cl 2 py Cor( 2p) 1.99995 -7.22788 27 Cl 2 py Val( 3p) 1.78242 -0.36671 28 Cl 2 py Ryd( 4p) 0.00113 0.48886 29 Cl 2 pz Cor( 2p) 1.99998 -7.22562 30 Cl 2 pz Val( 3p) 1.88741 -0.35117 31 Cl 2 pz Ryd( 4p) 0.00055 0.50609 32 Cl 2 dxy Ryd( 3d) 0.00126 0.85928 33 Cl 2 dxz Ryd( 3d) 0.00043 0.85204 34 Cl 2 dyz Ryd( 3d) 0.00329 0.94261 35 Cl 2 dx2y2 Ryd( 3d) 0.00232 0.91746 36 Cl 2 dz2 Ryd( 3d) 0.00101 0.86308 37 Cl 3 S Cor( 1S) 2.00000 -100.82522 38 Cl 3 S Cor( 2S) 1.99979 -9.86655 39 Cl 3 S Val( 3S) 1.90382 -1.08128 40 Cl 3 S Ryd( 4S) 0.00040 0.61286 41 Cl 3 px Cor( 2p) 1.99999 -7.22528 42 Cl 3 px Val( 3p) 1.90945 -0.34642 43 Cl 3 px Ryd( 4p) 0.00051 0.47712 44 Cl 3 py Cor( 2p) 1.99995 -7.22788 45 Cl 3 py Val( 3p) 1.78242 -0.36671 46 Cl 3 py Ryd( 4p) 0.00113 0.48886 47 Cl 3 pz Cor( 2p) 1.99998 -7.22562 48 Cl 3 pz Val( 3p) 1.88741 -0.35117 49 Cl 3 pz Ryd( 4p) 0.00055 0.50609 50 Cl 3 dxy Ryd( 3d) 0.00126 0.85928 51 Cl 3 dxz Ryd( 3d) 0.00043 0.85204 52 Cl 3 dyz Ryd( 3d) 0.00329 0.94261 53 Cl 3 dx2y2 Ryd( 3d) 0.00232 0.91746 54 Cl 3 dz2 Ryd( 3d) 0.00101 0.86308 55 Br 4 S Val( 4S) 1.91213 -0.72337 56 Br 4 S Ryd( 5S) 0.00006 18.78378 57 Br 4 px Val( 4p) 1.90449 -0.31534 58 Br 4 px Ryd( 5p) 0.00032 0.52800 59 Br 4 py Val( 4p) 1.94311 -0.31237 60 Br 4 py Ryd( 5p) 0.00016 0.55789 61 Br 4 pz Val( 4p) 1.64669 -0.33115 62 Br 4 pz Ryd( 5p) 0.00117 0.57230 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.39558 9.99969 1.53941 0.06532 11.60442 Cl 2 -0.49373 9.99971 7.48311 0.01091 17.49373 Cl 3 -0.49373 9.99971 7.48311 0.01091 17.49373 Br 4 -0.40812 28.00000 7.40641 0.00171 35.40812 ======================================================================= * Total * 0.00000 57.99911 23.91204 0.08885 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.9970% of 30) Valence 23.91204 ( 99.6335% of 24) Natural Minimal Basis 81.91115 ( 99.8916% of 82) Natural Rydberg Basis 0.08885 ( 0.1084% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.91)3d( 0.05)4p( 0.01) Cl 2 [core]3S( 1.90)3p( 5.58)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.58)3d( 0.01) Br 4 [core]4S( 1.91)4p( 5.49) 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 81.45265 0.54735 15 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.997% of 30) Valence Lewis 23.45355 ( 97.723% of 24) ================== ============================ Total Lewis 81.45265 ( 99.333% of 82) ----------------------------------------------------- Valence non-Lewis 0.47934 ( 0.585% of 82) Rydberg non-Lewis 0.06801 ( 0.083% of 82) ================== ============================ Total non-Lewis 0.54735 ( 0.667% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98040) BD ( 1)Al 1 -Cl 2 ( 17.33%) 0.4163*Al 1 s( 33.26%)p 1.93( 64.10%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1356 0.0757 0.0488 ( 82.67%) 0.9092*Cl 2 s( 24.55%)p 3.06( 75.17%)d 0.01( 0.28%) 0.0000 0.0000 -0.4954 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 -0.4384 0.0137 0.0000 0.0000 0.0405 0.0337 0.0071 2. (1.98040) BD ( 1)Al 1 -Cl 3 ( 17.33%) 0.4163*Al 1 s( 33.26%)p 1.93( 64.10%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1356 -0.0757 -0.0488 ( 82.67%) 0.9092*Cl 3 s( 24.55%)p 3.06( 75.17%)d 0.01( 0.28%) 0.0000 0.0000 0.4954 0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 0.4384 -0.0137 0.0000 0.0000 0.0405 -0.0337 -0.0071 3. (1.97419) BD ( 1)Al 1 -Br 4 ( 20.96%) 0.4579*Al 1 s( 33.01%)p 1.94( 64.14%)d 0.09( 2.84%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1618 ( 79.04%) 0.8890*Br 4 s( 17.68%)p 4.66( 82.32%) -0.4204 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 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 5. (1.99990) 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 6. (1.99986) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) 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 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 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 0.0001 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 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. (1.99995) 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 -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 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 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 -0.0001 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 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. (1.99995) 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 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.25679) 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 0.9990 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 20. (1.98706) LP ( 1)Cl 2 s( 75.42%)p 0.33( 24.56%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 0.0001 0.4321 -0.0072 -0.0001 -0.2427 0.0044 0.0000 0.0000 0.0089 0.0083 0.0014 21. (1.94438) LP ( 2)Cl 2 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0080 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5017 -0.0050 0.0000 -0.8645 -0.0089 0.0000 0.0000 0.0134 -0.0120 -0.0207 22. (1.91149) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.0148 0.0000 0.0000 0.0000 23. (1.98706) LP ( 1)Cl 3 s( 75.42%)p 0.33( 24.56%)d 0.00( 0.02%) 0.0000 -0.0003 0.8684 -0.0028 0.0000 0.0000 0.0000 -0.0001 -0.4321 0.0072 -0.0001 -0.2427 0.0044 0.0000 0.0000 -0.0089 0.0083 0.0014 24. (1.94438) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0080 0.0003 0.0000 0.0000 0.0000 0.0000 0.5017 0.0050 0.0000 -0.8645 -0.0089 0.0000 0.0000 -0.0134 -0.0120 -0.0207 25. (1.91149) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.9995 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0148 0.0000 0.0000 0.0000 26. (1.98468) LP ( 1)Br 4 s( 82.31%)p 0.21( 17.69%) 0.9073 0.0013 0.0000 0.0000 0.0000 0.0000 0.4206 0.0017 27. (1.94325) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 28. (1.90476) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0119 0.0000 0.0000 0.0000 0.0000 29. (0.02344) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.29%)d 4.18( 80.70%) 0.0000 0.0000 0.0030 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2104 0.3856 0.0000 0.0000 0.0000 -0.4498 -0.7776 30. (0.02165) RY*( 2)Al 1 s( 0.00%)p 1.00( 18.82%)d 4.31( 81.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1989 0.3856 0.0000 0.0000 0.0000 0.0000 0.0000 0.9010 0.0000 0.0000 31. (0.00799) 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 1.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00725) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9953 0.0000 0.0000 0.0000 33. (0.00342) RY*( 5)Al 1 s( 0.56%)p99.99( 84.22%)d26.96( 15.21%) 0.0000 0.0000 0.0019 0.0751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9176 0.0000 0.0000 0.0000 0.1901 0.3406 34. (0.00222) RY*( 6)Al 1 s( 0.00%)p 1.00( 84.85%)d 0.18( 15.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0223 0.9209 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3892 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 94.74%)p 0.00( 0.43%)d 0.05( 4.83%) 36. (0.00004) RY*( 8)Al 1 s( 5.17%)p 0.01( 0.04%)d18.35( 94.79%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 38. (0.00044) RY*( 1)Cl 2 s( 72.33%)p 0.29( 21.20%)d 0.09( 6.47%) 0.0000 0.0000 -0.0006 0.8505 0.0000 0.0000 0.0000 0.0000 0.0037 -0.3910 0.0000 0.0003 0.2430 0.0000 0.0000 -0.1752 -0.0827 -0.1649 39. (0.00016) RY*( 2)Cl 2 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2754 -0.1959 0.0000 0.0000 0.0000 40. (0.00015) RY*( 3)Cl 2 s( 0.04%)p46.42( 1.74%)d99.99( 98.22%) 0.0000 0.0000 -0.0006 0.0194 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.1250 0.0000 -0.0233 -0.0332 0.0000 0.0000 -0.5449 0.3851 0.7328 41. (0.00006) RY*( 4)Cl 2 s( 0.33%)p73.50( 24.30%)d99.99( 75.37%) 42. (0.00004) RY*( 5)Cl 2 s( 0.21%)p99.99( 97.61%)d10.63( 2.18%) 43. (0.00001) RY*( 6)Cl 2 s( 0.00%)p 1.00( 3.55%)d27.21( 96.45%) 44. (0.00001) RY*( 7)Cl 2 s( 22.16%)p 1.23( 27.22%)d 2.28( 50.61%) 45. (0.00001) RY*( 8)Cl 2 s( 4.95%)p 5.71( 28.28%)d13.47( 66.76%) 46. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 47. (0.00044) RY*( 1)Cl 3 s( 72.33%)p 0.29( 21.20%)d 0.09( 6.47%) 0.0000 0.0000 -0.0006 0.8505 0.0000 0.0000 0.0000 0.0000 -0.0037 0.3910 0.0000 0.0003 0.2430 0.0000 0.0000 0.1752 -0.0827 -0.1649 48. (0.00016) RY*( 2)Cl 3 s( 0.00%)p 1.00( 88.58%)d 0.13( 11.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2754 -0.1959 0.0000 0.0000 0.0000 49. (0.00015) RY*( 3)Cl 3 s( 0.04%)p46.42( 1.74%)d99.99( 98.22%) 0.0000 0.0000 -0.0006 0.0194 0.0000 0.0000 0.0000 0.0000 0.0120 0.1250 0.0000 -0.0233 -0.0332 0.0000 0.0000 0.5449 0.3851 0.7328 50. (0.00006) RY*( 4)Cl 3 s( 0.33%)p73.50( 24.30%)d99.99( 75.37%) 51. (0.00004) RY*( 5)Cl 3 s( 0.21%)p99.99( 97.61%)d10.63( 2.18%) 52. (0.00001) RY*( 6)Cl 3 s( 0.00%)p 1.00( 3.55%)d27.21( 96.45%) 53. (0.00001) RY*( 7)Cl 3 s( 22.16%)p 1.23( 27.22%)d 2.28( 50.61%) 54. (0.00001) RY*( 8)Cl 3 s( 4.95%)p 5.71( 28.28%)d13.47( 66.76%) 55. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 7.96%)d11.56( 92.04%) 56. (0.00008) RY*( 1)Br 4 s( 36.83%)p 1.72( 63.17%) 57. (0.00005) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 59. (0.00001) RY*( 4)Br 4 s( 63.18%)p 0.58( 36.82%) 60. (0.07557) BD*( 1)Al 1 -Cl 2 ( 82.67%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.10%)d 0.08( 2.65%) 0.0000 0.0000 -0.5767 0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 0.3983 -0.0262 0.0000 0.0000 0.1356 0.0757 0.0488 ( 17.33%) -0.4163*Cl 2 s( 24.55%)p 3.06( 75.17%)d 0.01( 0.28%) 0.0000 0.0000 -0.4954 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 -0.4384 0.0137 0.0000 0.0000 0.0405 0.0337 0.0071 61. (0.07557) BD*( 1)Al 1 -Cl 3 ( 82.67%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.10%)d 0.08( 2.65%) 0.0000 0.0000 0.5767 -0.0057 0.0000 0.0000 0.0000 0.0000 -0.6928 0.0405 0.0000 -0.3983 0.0262 0.0000 0.0000 0.1356 -0.0757 -0.0488 ( 17.33%) -0.4163*Cl 3 s( 24.55%)p 3.06( 75.17%)d 0.01( 0.28%) 0.0000 0.0000 0.4954 0.0051 0.0000 0.0000 0.0000 0.0000 0.7475 -0.0235 0.0000 0.4384 -0.0137 0.0000 0.0000 0.0405 -0.0337 -0.0071 62. (0.07141) BD*( 1)Al 1 -Br 4 ( 79.04%) 0.8890*Al 1 s( 33.01%)p 1.94( 64.14%)d 0.09( 2.84%) 0.0000 0.0000 -0.5744 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7988 0.0584 0.0000 0.0000 0.0000 -0.0477 -0.1618 ( 20.96%) -0.4579*Br 4 s( 17.68%)p 4.66( 82.32%) -0.4204 0.0032 0.0000 0.0000 0.0000 0.0000 0.9069 0.0269 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 ======================================================================================== 19. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2)Cl 2 -- -- 149.9 270.0 -- -- -- -- 22. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 149.9 90.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 28. 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 / 30. RY*( 2)Al 1 0.73 1.22 0.027 1. BD ( 1)Al 1 -Cl 2 / 61. BD*( 1)Al 1 -Cl 3 1.84 0.81 0.035 1. BD ( 1)Al 1 -Cl 2 / 62. BD*( 1)Al 1 -Br 4 1.80 0.78 0.034 2. BD ( 1)Al 1 -Cl 3 / 30. RY*( 2)Al 1 0.73 1.22 0.027 2. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Cl 2 1.84 0.81 0.035 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Br 4 1.80 0.78 0.034 3. BD ( 1)Al 1 -Br 4 / 60. BD*( 1)Al 1 -Cl 2 3.28 0.66 0.042 3. BD ( 1)Al 1 -Br 4 / 61. BD*( 1)Al 1 -Cl 3 3.28 0.66 0.042 6. CR ( 3)Al 1 / 19. LP*( 1)Al 1 0.52 2.70 0.036 10. CR ( 2)Cl 2 / 30. RY*( 2)Al 1 1.19 10.40 0.100 10. CR ( 2)Cl 2 / 34. RY*( 6)Al 1 0.54 10.07 0.066 15. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.19 10.40 0.100 15. CR ( 2)Cl 3 / 34. RY*( 6)Al 1 0.54 10.07 0.066 19. LP*( 1)Al 1 / 37. RY*( 9)Al 1 0.59 0.23 0.029 20. LP ( 1)Cl 2 / 29. RY*( 1)Al 1 0.52 1.44 0.025 20. LP ( 1)Cl 2 / 30. RY*( 2)Al 1 1.07 1.44 0.035 20. LP ( 1)Cl 2 / 34. RY*( 6)Al 1 0.71 1.11 0.025 20. LP ( 1)Cl 2 / 61. BD*( 1)Al 1 -Cl 3 0.77 1.03 0.026 20. LP ( 1)Cl 2 / 62. BD*( 1)Al 1 -Br 4 0.88 1.00 0.027 21. LP ( 2)Cl 2 / 29. RY*( 1)Al 1 2.78 0.87 0.044 21. LP ( 2)Cl 2 / 30. RY*( 2)Al 1 0.56 0.87 0.020 21. LP ( 2)Cl 2 / 56. RY*( 1)Br 4 0.63 8.74 0.067 21. LP ( 2)Cl 2 / 59. RY*( 4)Br 4 0.61 11.31 0.075 21. LP ( 2)Cl 2 / 61. BD*( 1)Al 1 -Cl 3 5.58 0.46 0.046 21. LP ( 2)Cl 2 / 62. BD*( 1)Al 1 -Br 4 5.97 0.44 0.046 22. LP ( 3)Cl 2 / 19. LP*( 1)Al 1 17.90 0.26 0.063 22. LP ( 3)Cl 2 / 31. RY*( 3)Al 1 1.96 0.80 0.036 22. LP ( 3)Cl 2 / 32. RY*( 4)Al 1 0.77 0.77 0.022 23. LP ( 1)Cl 3 / 29. RY*( 1)Al 1 0.52 1.44 0.025 23. LP ( 1)Cl 3 / 30. RY*( 2)Al 1 1.07 1.44 0.035 23. LP ( 1)Cl 3 / 34. RY*( 6)Al 1 0.71 1.11 0.025 23. LP ( 1)Cl 3 / 60. BD*( 1)Al 1 -Cl 2 0.77 1.03 0.026 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Br 4 0.88 1.00 0.027 24. LP ( 2)Cl 3 / 29. RY*( 1)Al 1 2.78 0.87 0.044 24. LP ( 2)Cl 3 / 30. RY*( 2)Al 1 0.56 0.87 0.020 24. LP ( 2)Cl 3 / 56. RY*( 1)Br 4 0.63 8.74 0.067 24. LP ( 2)Cl 3 / 59. RY*( 4)Br 4 0.61 11.31 0.075 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Cl 2 5.58 0.46 0.046 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Br 4 5.97 0.44 0.046 25. LP ( 3)Cl 3 / 19. LP*( 1)Al 1 17.90 0.26 0.063 25. LP ( 3)Cl 3 / 31. RY*( 3)Al 1 1.96 0.80 0.036 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 0.77 0.77 0.022 26. LP ( 1)Br 4 / 29. RY*( 1)Al 1 1.23 1.18 0.034 26. LP ( 1)Br 4 / 33. RY*( 5)Al 1 1.04 0.89 0.027 26. LP ( 1)Br 4 / 56. RY*( 1)Br 4 0.61 9.04 0.066 26. LP ( 1)Br 4 / 59. RY*( 4)Br 4 0.62 11.61 0.076 26. LP ( 1)Br 4 / 60. BD*( 1)Al 1 -Cl 2 0.63 0.77 0.020 26. LP ( 1)Br 4 / 61. BD*( 1)Al 1 -Cl 3 0.63 0.77 0.020 27. LP ( 2)Br 4 / 30. RY*( 2)Al 1 1.67 0.84 0.034 27. LP ( 2)Br 4 / 60. BD*( 1)Al 1 -Cl 2 5.01 0.43 0.042 27. LP ( 2)Br 4 / 61. BD*( 1)Al 1 -Cl 3 5.01 0.43 0.042 28. LP ( 3)Br 4 / 19. LP*( 1)Al 1 17.05 0.23 0.058 28. LP ( 3)Br 4 / 32. RY*( 4)Al 1 1.81 0.74 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.98040 -0.68558 61(g),62(g),30(g) 2. BD ( 1)Al 1 -Cl 3 1.98040 -0.68558 60(g),62(g),30(g) 3. BD ( 1)Al 1 -Br 4 1.97419 -0.53711 60(g),61(g) 4. CR ( 1)Al 1 2.00000 -55.20155 5. CR ( 2)Al 1 1.99990 -5.15048 6. CR ( 3)Al 1 1.99986 -2.79341 19(g) 7. CR ( 4)Al 1 1.99996 -2.78577 8. CR ( 5)Al 1 1.99996 -2.78673 9. CR ( 1)Cl 2 2.00000 -100.82525 10. CR ( 2)Cl 2 1.99979 -9.86740 30(v),34(v) 11. CR ( 3)Cl 2 1.99999 -7.22525 12. CR ( 4)Cl 2 1.99995 -7.22786 13. CR ( 5)Cl 2 1.99998 -7.22562 14. CR ( 1)Cl 3 2.00000 -100.82525 15. CR ( 2)Cl 3 1.99979 -9.86740 30(v),34(v) 16. CR ( 3)Cl 3 1.99999 -7.22525 17. CR ( 4)Cl 3 1.99995 -7.22786 18. CR ( 5)Cl 3 1.99998 -7.22562 19. LP*( 1)Al 1 0.25679 -0.08896 37(g) 20. LP ( 1)Cl 2 1.98706 -0.90787 30(v),62(v),61(v),34(v) 29(v) 21. LP ( 2)Cl 2 1.94438 -0.34328 62(v),61(v),29(v),56(r) 59(r),30(v) 22. LP ( 3)Cl 2 1.91149 -0.34666 19(v),31(v),32(v) 23. LP ( 1)Cl 3 1.98706 -0.90787 30(v),62(v),60(v),34(v) 29(v) 24. LP ( 2)Cl 3 1.94438 -0.34328 62(v),60(v),29(v),56(r) 59(r),30(v) 25. LP ( 3)Cl 3 1.91149 -0.34666 19(v),31(v),32(v) 26. LP ( 1)Br 4 1.98468 -0.64812 29(v),33(v),60(v),61(v) 59(g),56(g) 27. LP ( 2)Br 4 1.94325 -0.31245 60(v),61(v),30(v) 28. LP ( 3)Br 4 1.90476 -0.31549 19(v),32(v) 29. RY*( 1)Al 1 0.02344 0.52725 30. RY*( 2)Al 1 0.02165 0.53147 31. RY*( 3)Al 1 0.00799 0.45691 32. RY*( 4)Al 1 0.00725 0.42454 33. RY*( 5)Al 1 0.00342 0.24160 34. RY*( 6)Al 1 0.00222 0.20630 35. RY*( 7)Al 1 0.00010 0.12271 36. RY*( 8)Al 1 0.00004 0.52566 37. RY*( 9)Al 1 0.00001 0.14321 38. RY*( 1)Cl 2 0.00044 0.75904 39. RY*( 2)Cl 2 0.00016 0.49249 40. RY*( 3)Cl 2 0.00015 0.85620 41. RY*( 4)Cl 2 0.00006 0.74876 42. RY*( 5)Cl 2 0.00004 0.52759 43. RY*( 6)Cl 2 0.00001 0.84574 44. RY*( 7)Cl 2 0.00001 0.68915 45. RY*( 8)Cl 2 0.00001 0.74765 46. RY*( 9)Cl 2 0.00000 0.85043 47. RY*( 1)Cl 3 0.00044 0.75904 48. RY*( 2)Cl 3 0.00016 0.49249 49. RY*( 3)Cl 3 0.00015 0.85620 50. RY*( 4)Cl 3 0.00006 0.74876 51. RY*( 5)Cl 3 0.00004 0.52759 52. RY*( 6)Cl 3 0.00001 0.84574 53. RY*( 7)Cl 3 0.00001 0.68915 54. RY*( 8)Cl 3 0.00001 0.74765 55. RY*( 9)Cl 3 0.00000 0.85043 56. RY*( 1)Br 4 0.00008 8.39186 57. RY*( 2)Br 4 0.00005 0.52815 58. RY*( 3)Br 4 0.00001 0.55798 59. RY*( 4)Br 4 0.00001 10.96371 60. BD*( 1)Al 1 -Cl 2 0.07557 0.11989 61. BD*( 1)Al 1 -Cl 3 0.07557 0.11989 62. BD*( 1)Al 1 -Br 4 0.07141 0.09286 ------------------------------- Total Lewis 81.45265 ( 99.3325%) Valence non-Lewis 0.47934 ( 0.5846%) Rydberg non-Lewis 0.06801 ( 0.0829%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- 0.0025 0.0029 0.0031 3.3756 3.6552 4.1209 Low frequencies --- 120.7185 133.9343 185.8750 Diagonal vibrational polarizability: 25.8453956 23.0870666 26.7398739 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 -- 120.7185 133.9343 185.8749 Red. masses -- 37.6491 39.5850 28.4745 Frc consts -- 0.3233 0.4184 0.5796 IR Inten -- 5.3129 6.3789 33.1812 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.5251 551.7989 613.9457 Red. masses -- 39.5883 29.7114 29.1662 Frc consts -- 2.2928 5.3301 6.4772 IR Inten -- 6.6013 173.8215 185.9502 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.37 0.00 0.00 -0.14 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 -- 816.120231497.887762314.00800 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) 0.10613 0.05782 0.03743 Rotational constants (GHZ): 2.21137 1.20486 0.77992 Zero-point vibrational energy 11482.9 (Joules/Mol) 2.74449 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.69 192.70 267.43 451.09 793.91 (Kelvin) 883.33 Zero-point correction= 0.004374 (Hartree/Particle) Thermal correction to Energy= 0.009901 Thermal correction to Enthalpy= 0.010845 Thermal correction to Gibbs Free Energy= -0.027168 Sum of electronic and zero-point Energies= -1176.185767 Sum of electronic and thermal Energies= -1176.180239 Sum of electronic and thermal Enthalpies= -1176.179295 Sum of electronic and thermal Free Energies= -1176.217308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.213 15.458 80.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.436 9.497 10.557 Vibration 1 0.609 1.932 3.089 Vibration 2 0.613 1.919 2.889 Vibration 3 0.632 1.859 2.269 Vibration 4 0.701 1.648 1.344 Vibration 5 0.907 1.136 0.540 Vibration 6 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.313654D+13 12.496451 28.774142 Total V=0 0.322235D+15 14.508173 33.406302 Vib (Bot) 0.113687D+00 -0.944287 -2.174302 Vib (Bot) 1 0.169256D+01 0.228544 0.526243 Vib (Bot) 2 0.152061D+01 0.182017 0.419110 Vib (Bot) 3 0.107835D+01 0.032758 0.075429 Vib (Bot) 4 0.601880D+00 -0.220490 -0.507697 Vib (Bot) 5 0.283910D+00 -0.546819 -1.259097 Vib (Bot) 6 0.239719D+00 -0.620298 -1.428289 Vib (V=0) 0.116798D+02 1.067434 2.457858 Vib (V=0) 1 0.226487D+01 0.355043 0.817517 Vib (V=0) 2 0.210070D+01 0.322364 0.742271 Vib (V=0) 3 0.168863D+01 0.227533 0.523915 Vib (V=0) 4 0.128247D+01 0.108047 0.248788 Vib (V=0) 5 0.107498D+01 0.031401 0.072305 Vib (V=0) 6 0.105450D+01 0.023045 0.053062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.301034D+06 5.478616 12.614979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000091932 2 17 0.000000000 -0.000018300 0.000076110 3 17 0.000000000 0.000018300 0.000076110 4 35 0.000000000 0.000000000 -0.000060287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091932 RMS 0.000045038 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 0.02903 Y1 0.00000 0.26108 Z1 0.00000 0.00000 0.22863 X2 -0.00995 0.00000 0.00000 0.00342 Y2 0.00000 -0.12591 0.06656 0.00000 0.13470 Z2 0.00000 0.06711 -0.04997 0.00000 -0.07113 X3 -0.00995 0.00000 0.00000 0.00340 0.00000 Y3 0.00000 -0.12591 -0.06656 0.00000 -0.00876 Z3 0.00000 -0.06711 -0.04997 0.00000 0.00185 X4 -0.00914 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.00927 0.00000 0.00000 -0.00003 Z4 0.00000 0.00000 -0.12869 0.00000 0.00272 Z2 X3 Y3 Z3 X4 Z2 0.05246 X3 0.00000 0.00342 Y3 -0.00185 0.00000 0.13470 Z3 0.00280 0.00000 0.07113 0.05246 X4 0.00000 0.00312 0.00000 0.00000 0.00290 Y4 0.00587 0.00000 -0.00003 -0.00587 0.00000 Z4 -0.00529 0.00000 -0.00272 -0.00529 0.00000 Y4 Z4 Y4 0.00933 Z4 0.00000 0.13927 ITU= 0 Eigenvalues --- 0.02263 0.02712 0.03824 0.16772 0.36867 Eigenvalues --- 0.42118 Angle between quadratic step and forces= 42.47 degrees. ClnCor: largest displacement from symmetrization is 4.20D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.90D-29 for atom 4. TrRot= 0.000000 0.000000 0.000226 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 -1.00998 -0.00009 0.00000 -0.00168 -0.00146 -1.01144 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41603 -0.00002 0.00000 0.00134 0.00134 3.41737 Z2 -2.98902 0.00008 0.00000 0.00136 0.00158 -2.98744 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41603 0.00002 0.00000 -0.00134 -0.00134 -3.41737 Z3 -2.98902 0.00008 0.00000 0.00136 0.00158 -2.98744 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 3.27876 -0.00006 0.00000 -0.00194 -0.00171 3.27705 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-2.143076D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|Gen|Al1Br1Cl2|AC5116|11-May -2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput int egral=grid=ultrafine pseudo=read||Title Card Required||0,1|Al,0.,0.,-0 .534461|Cl,0.,1.807684,-1.581722|Cl,0.,-1.807684,-1.581722|Br,0.,0.,1. 735044||Version=EM64W-G09RevD.01|State=1-A1|HF=-1176.1901401|RMSD=1.49 3e-009|RMSF=4.504e-005|ZeroPoint=0.0043736|Thermal=0.0099013|Dipole=0. ,0.,-0.0420689|DipoleDeriv=0.8703553,0.,0.,0.,2.0135611,0.,0.,0.,2.058 7028,-0.2944178,0.,0.,0.,-0.8368556,0.2979659,0.,0.2776003,-0.579185,- 0.2944178,0.,0.,0.,-0.8368556,-0.2979659,0.,-0.2776003,-0.579185,-0.28 15196,0.,0.,0.,-0.3398499,0.,0.,0.,-0.9003328|Polar=32.5084679,0.,55.4 001004,0.,0.,65.7906532|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02903 500,0.,0.26108313,0.,0.,0.22863486,-0.00994653,0.,0.,0.00342344,0.,-0. 12590709,0.06655597,0.,0.13470050,0.,0.06711086,-0.04997423,0.,-0.0711 2900,0.05246378,-0.00994653,0.,0.,0.00340097,0.,0.,0.00342344,0.,-0.12 590709,-0.06655597,0.,-0.00876161,-0.00184894,0.,0.13470050,0.,-0.0671 1086,-0.04997423,0.,0.00184894,0.00280177,0.,0.07112900,0.05246378,-0. 00914194,0.,0.,0.00312212,0.,0.,0.00312212,0.,0.,0.00289771,0.,-0.0092 6895,0.,0.,-0.00003179,0.00586708,0.,-0.00003179,-0.00586708,0.,0.0093 3253,0.,0.,-0.12868640,0.,0.00272409,-0.00529131,0.,-0.00272409,-0.005 29131,0.,0.,0.13926903||0.,0.,0.00009193,0.,0.00001830,-0.00007611,0., -0.00001830,-0.00007611,0.,0.,0.00006029|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 14:36:38 2018.