Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2988. 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 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- fragment_opt_freq_2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.50967 Br 0. 0. 1.7802 Cl 0. 1.85937 -1.63769 Cl 0. -1.85937 -1.63769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2899 estimate D2E/DX2 ! ! R2 R(1,3) 2.1748 estimate D2E/DX2 ! ! R3 R(1,4) 2.1748 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2437 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.2437 estimate D2E/DX2 ! ! A3 A(3,1,4) 117.5127 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.509673 2 35 0 0.000000 0.000000 1.780202 3 17 0 0.000000 1.859371 -1.637686 4 17 0 0.000000 -1.859371 -1.637686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.289875 0.000000 3 Cl 2.174781 3.890915 0.000000 4 Cl 2.174781 3.890915 3.718742 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 -0.509673 2 35 0 0.000000 0.000000 1.780202 3 17 0 0.000000 1.859371 -1.637686 4 17 0 0.000000 -1.859371 -1.637686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901320 1.1386573 0.7371011 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 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 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. ====================================================================================================== 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 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 **** 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 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 **** 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 202.0724396148 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.97D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (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=2831398. 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) = -1176.18570933 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0099 ********************************************************************** 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) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53912-101.53912 -56.16411 -9.47155 -9.47154 Alpha occ. eigenvalues -- -7.23157 -7.23154 -7.22678 -7.22676 -7.22600 Alpha occ. eigenvalues -- -7.22599 -4.25096 -2.80689 -2.80255 -2.80199 Alpha occ. eigenvalues -- -0.83448 -0.82484 -0.78676 -0.46445 -0.40031 Alpha occ. eigenvalues -- -0.39259 -0.36191 -0.34921 -0.34476 -0.34280 Alpha occ. eigenvalues -- -0.33178 -0.32196 Alpha virt. eigenvalues -- -0.09047 -0.06971 0.03433 0.04360 0.08304 Alpha virt. eigenvalues -- 0.14500 0.16064 0.16187 0.34138 0.34581 Alpha virt. eigenvalues -- 0.35916 0.37394 0.37724 0.46704 0.46735 Alpha virt. eigenvalues -- 0.46839 0.48778 0.52426 0.53232 0.55550 Alpha virt. eigenvalues -- 0.59343 0.59513 0.60664 0.65187 0.85281 Alpha virt. eigenvalues -- 0.85383 0.85385 0.85774 0.88289 0.90126 Alpha virt. eigenvalues -- 0.92526 0.96862 1.15252 1.22345 19.01381 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53912-101.53912 -56.16411 -9.47155 -9.47154 1 1 Al 1S 0.00000 0.00000 0.99722 0.00000 0.00000 2 2S 0.00000 -0.00001 0.01094 0.00000 0.00011 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00000 0.00000 0.00010 0.00000 5 2PZ 0.00000 0.00000 -0.00004 0.00000 -0.00004 6 3S 0.00000 -0.00019 -0.00387 0.00000 0.00084 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00036 0.00000 0.00000 0.00168 0.00000 9 3PZ 0.00000 0.00025 0.00031 0.00000 -0.00120 10 4S 0.00000 -0.00162 0.00068 0.00000 0.00897 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00130 0.00000 0.00000 0.00719 0.00000 13 4PZ 0.00000 0.00083 0.00023 0.00000 -0.00460 14 5D 0 0.00000 -0.00005 -0.00008 0.00000 0.00029 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00004 0.00000 0.00000 -0.00003 0.00000 17 5D+2 0.00000 0.00013 0.00038 0.00000 -0.00055 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00001 20 2S 0.00000 -0.00003 0.00018 0.00000 0.00014 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.00014 0.00000 0.00000 0.00073 0.00000 23 3PZ 0.00000 0.00000 -0.00007 0.00000 0.00001 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY 0.00044 0.00000 0.00000 -0.00238 0.00000 26 4PZ 0.00000 -0.00007 -0.00039 0.00000 0.00041 27 3 Cl 1S 0.70462 0.70462 0.00000 -0.20202 -0.20202 28 2S 0.00899 0.00898 -0.00005 0.72667 0.72671 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY -0.00004 -0.00005 0.00003 -0.00228 -0.00226 31 2PZ 0.00004 0.00002 -0.00002 0.00137 0.00147 32 3S -0.00349 -0.00351 -0.00029 0.02908 0.02918 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00012 0.00016 -0.00007 -0.00082 -0.00105 35 3PZ -0.00014 -0.00003 0.00006 0.00086 0.00028 36 4S 0.00280 0.00289 0.00091 -0.01633 -0.01684 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00038 -0.00068 -0.00066 0.00202 0.00366 39 4PZ 0.00048 0.00016 0.00032 -0.00256 -0.00083 40 5D 0 0.00001 -0.00003 -0.00003 -0.00010 0.00009 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 -0.00004 -0.00004 -0.00020 0.00002 0.00001 43 5D+2 -0.00002 -0.00005 -0.00017 -0.00004 0.00010 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S -0.70462 0.70462 0.00000 0.20202 -0.20202 46 2S -0.00899 0.00898 -0.00005 -0.72667 0.72671 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY -0.00004 0.00005 -0.00003 -0.00228 0.00226 49 2PZ -0.00004 0.00002 -0.00002 -0.00137 0.00147 50 3S 0.00349 -0.00351 -0.00029 -0.02908 0.02918 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00012 -0.00016 0.00007 -0.00082 0.00105 53 3PZ 0.00014 -0.00003 0.00006 -0.00086 0.00028 54 4S -0.00280 0.00289 0.00091 0.01633 -0.01684 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY -0.00038 0.00068 0.00066 0.00202 -0.00366 57 4PZ -0.00048 0.00016 0.00032 0.00256 -0.00083 58 5D 0 -0.00001 -0.00003 -0.00003 0.00010 0.00009 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 -0.00004 0.00004 0.00020 0.00002 -0.00001 61 5D+2 0.00002 -0.00005 -0.00017 0.00004 0.00010 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23157 -7.23154 -7.22678 -7.22676 -7.22600 1 1 Al 1S 0.00000 0.00005 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00068 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 4 2PY -0.00038 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00100 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 8 3PY 0.00060 0.00000 0.00000 0.00000 0.00021 9 3PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00219 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00277 0.00000 0.00000 12 4PY -0.00066 0.00000 0.00000 0.00000 0.00290 13 4PZ 0.00000 0.00045 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00037 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 16 5D-1 -0.00206 0.00000 0.00000 0.00000 -0.00021 17 5D+2 0.00000 -0.00138 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00015 0.00000 19 2 Br 1S 0.00000 0.00003 0.00000 0.00000 0.00000 20 2S 0.00000 0.00044 0.00000 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 22 3PY 0.00012 0.00000 0.00000 0.00000 0.00008 23 3PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00096 0.00000 0.00000 25 4PY -0.00001 0.00000 0.00000 0.00000 -0.00051 26 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 27 3 Cl 1S -0.00086 -0.00086 0.00000 0.00000 0.00002 28 2S 0.00312 0.00307 0.00000 0.00000 0.00003 29 2PX 0.00000 0.00000 0.70068 0.70073 0.00000 30 2PY 0.59495 0.59425 0.00000 0.00000 0.36976 31 2PZ -0.36967 -0.37092 0.00000 0.00000 0.59517 32 3S -0.00086 -0.00083 0.00000 0.00000 0.00057 33 3PX 0.00000 0.00000 0.02054 0.02025 0.00000 34 3PY 0.01816 0.01780 0.00000 0.00000 0.01090 35 3PZ -0.01119 -0.01119 0.00000 0.00000 0.01740 36 4S 0.00076 0.00140 0.00000 0.00000 -0.00193 37 4PX 0.00000 0.00000 -0.00649 -0.00559 0.00000 38 4PY -0.00526 -0.00534 0.00000 0.00000 -0.00315 39 4PZ 0.00320 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0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PY 0.16863 57 4PZ 0.00000 0.24513 58 5D 0 0.00000 0.00000 0.00059 59 5D+1 0.00000 0.00000 0.00000 0.00029 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00163 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 5D+2 0.00109 62 5D-2 0.00000 0.00075 Gross orbital populations: 1 1 1 Al 1S 1.99972 2 2S 1.99565 3 2PX 1.98692 4 2PY 1.98830 5 2PZ 1.98828 6 3S 0.85458 7 3PX 0.20843 8 3PY 0.46612 9 3PZ 0.49591 10 4S 0.00043 11 4PX 0.08392 12 4PY 0.03859 13 4PZ 0.00591 14 5D 0 0.07468 15 5D+1 0.03164 16 5D-1 0.09220 17 5D+2 0.03623 18 5D-2 0.03130 19 2 Br 1S 0.48179 20 2S 1.48100 21 3PX 0.95607 22 3PY 0.98787 23 3PZ 0.81137 24 4PX 0.92068 25 4PY 0.91351 26 4PZ 0.59788 27 3 Cl 1S 1.99967 28 2S 1.99699 29 2PX 1.99163 30 2PY 1.99037 31 2PZ 1.99128 32 3S 1.41280 33 3PX 1.24467 34 3PY 1.14350 35 3PZ 1.22520 36 4S 0.53572 37 4PX 0.65249 38 4PY 0.46449 39 4PZ 0.57686 40 5D 0 0.00106 41 5D+1 0.00048 42 5D-1 0.00424 43 5D+2 0.00283 44 5D-2 0.00125 45 4 Cl 1S 1.99967 46 2S 1.99699 47 2PX 1.99163 48 2PY 1.99037 49 2PZ 1.99128 50 3S 1.41280 51 3PX 1.24467 52 3PY 1.14350 53 3PZ 1.22520 54 4S 0.53572 55 4PX 0.65249 56 4PY 0.46449 57 4PZ 0.57686 58 5D 0 0.00106 59 5D+1 0.00048 60 5D-1 0.00424 61 5D+2 0.00283 62 5D-2 0.00125 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.256248 0.408129 0.357212 0.357212 2 Br 0.408129 6.773460 -0.015706 -0.015706 3 Cl 0.357212 -0.015706 16.911240 -0.017234 4 Cl 0.357212 -0.015706 -0.017234 16.911240 Mulliken charges: 1 1 Al 0.621199 2 Br -0.150177 3 Cl -0.235511 4 Cl -0.235511 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.621199 2 Br -0.150177 3 Cl -0.235511 4 Cl -0.235511 Electronic spatial extent (au): = 959.6426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4016 Tot= 0.4016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8125 YY= -57.9079 ZZ= -57.6593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3140 YY= -2.7813 ZZ= -2.5328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 68.7413 XYY= 0.0000 XXY= 0.0000 XXZ= 18.9336 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.5688 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.8667 YYYY= -600.3400 ZZZZ= -783.5453 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -112.5222 XXZZ= -143.3210 YYZZ= -235.0338 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.020724396148D+02 E-N=-3.196664632305D+03 KE= 1.164689781686D+03 Symmetry A1 KE= 6.167345969875D+02 Symmetry A2 KE= 4.562643611092D+01 Symmetry B1 KE= 6.621022873753D+01 Symmetry B2 KE= 4.361185198499D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539123 137.062223 2 (A1)--O -101.539121 137.062399 3 (A1)--O -56.164108 79.225099 4 (B2)--O -9.471549 21.710482 5 (A1)--O -9.471541 21.711176 6 (B2)--O -7.231566 20.536600 7 (A1)--O -7.231545 20.539834 8 (B1)--O -7.226775 20.547602 9 (A2)--O -7.226760 20.550131 10 (B2)--O -7.225998 20.547897 11 (A1)--O -7.225990 20.549134 12 (A1)--O -4.250963 10.841812 13 (B1)--O -2.806887 9.824135 14 (A1)--O -2.802551 9.808162 15 (B2)--O -2.801987 9.810325 16 (A1)--O -0.834477 2.955623 17 (B2)--O -0.824840 3.120634 18 (A1)--O -0.786758 0.547712 19 (A1)--O -0.464451 1.749830 20 (B2)--O -0.400308 2.195066 21 (A1)--O -0.392594 1.313800 22 (B1)--O -0.361906 1.876843 23 (A1)--O -0.349215 2.062718 24 (A2)--O -0.344764 2.263087 25 (B2)--O -0.342800 1.867209 26 (B1)--O -0.331777 0.856534 27 (B2)--O -0.321964 1.208824 28 (A1)--V -0.090470 1.698918 29 (B1)--V -0.069712 1.148964 30 (B2)--V 0.034325 1.078305 31 (A1)--V 0.043602 1.040836 32 (A1)--V 0.083040 0.946375 33 (B1)--V 0.145003 0.925190 34 (A1)--V 0.160635 1.444457 35 (B2)--V 0.161870 1.525944 36 (B2)--V 0.341381 1.771833 37 (A1)--V 0.345806 1.812630 38 (A2)--V 0.359156 1.759696 39 (B1)--V 0.373943 1.433358 40 (A1)--V 0.377239 1.257960 41 (A2)--V 0.467043 2.307472 42 (A1)--V 0.467348 2.391045 43 (B2)--V 0.468385 2.047400 44 (B1)--V 0.487784 2.067256 45 (B2)--V 0.524257 2.177011 46 (A1)--V 0.532318 2.381575 47 (B1)--V 0.555497 1.691327 48 (A1)--V 0.593432 1.935849 49 (B2)--V 0.595134 2.752570 50 (A1)--V 0.606637 2.542853 51 (B2)--V 0.651871 2.571815 52 (A2)--V 0.852809 2.625220 53 (B1)--V 0.853828 2.627699 54 (B2)--V 0.853854 2.626900 55 (A1)--V 0.857743 2.627045 56 (B2)--V 0.882891 2.709645 57 (B1)--V 0.901261 2.667073 58 (A2)--V 0.925260 2.627066 59 (A1)--V 0.968624 2.700627 60 (A1)--V 1.152518 3.013524 61 (B2)--V 1.223446 3.090446 62 (A1)--V 19.013806 4.344710 Total kinetic energy from orbitals= 1.164689781686D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: fragment_opt_freq_2 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 -55.24191 2 Al 1 S Cor( 2S) 1.99992 -5.14461 3 Al 1 S Val( 3S) 0.66659 -0.23768 4 Al 1 S Ryd( 4S) 0.00017 0.11253 5 Al 1 px Cor( 2p) 1.99989 -2.80623 6 Al 1 px Val( 3p) 0.23973 -0.09468 7 Al 1 px Ryd( 4p) 0.00055 0.14031 8 Al 1 py Cor( 2p) 1.99998 -2.79903 9 Al 1 py Val( 3p) 0.30033 -0.01936 10 Al 1 py Ryd( 4p) 0.00471 0.15622 11 Al 1 pz Cor( 2p) 1.99996 -2.79949 12 Al 1 pz Val( 3p) 0.31981 0.02238 13 Al 1 pz Ryd( 4p) 0.00688 0.20755 14 Al 1 dxy Ryd( 3d) 0.00635 0.44250 15 Al 1 dxz Ryd( 3d) 0.00656 0.41957 16 Al 1 dyz Ryd( 3d) 0.01520 0.60266 17 Al 1 dx2y2 Ryd( 3d) 0.00576 0.55127 18 Al 1 dz2 Ryd( 3d) 0.01438 0.54069 19 Br 2 S Val( 4S) 1.91527 -0.73109 20 Br 2 S Ryd( 5S) 0.00006 18.73423 21 Br 2 px Val( 4p) 1.90587 -0.32116 22 Br 2 px Ryd( 5p) 0.00029 0.52246 23 Br 2 py Val( 4p) 1.94217 -0.31839 24 Br 2 py Ryd( 5p) 0.00014 0.55273 25 Br 2 pz Val( 4p) 1.63824 -0.33889 26 Br 2 pz Ryd( 5p) 0.00105 0.56928 27 Cl 3 S Cor( 1S) 2.00000 -100.80902 28 Cl 3 S Cor( 2S) 1.99982 -9.89601 29 Cl 3 S Val( 3S) 1.91668 -1.06881 30 Cl 3 S Ryd( 4S) 0.00049 0.60260 31 Cl 3 px Cor( 2p) 1.99999 -7.22385 32 Cl 3 px Val( 3p) 1.91868 -0.34105 33 Cl 3 px Ryd( 4p) 0.00038 0.47696 34 Cl 3 py Cor( 2p) 1.99996 -7.22679 35 Cl 3 py Val( 3p) 1.77792 -0.35844 36 Cl 3 py Ryd( 4p) 0.00080 0.49829 37 Cl 3 pz Cor( 2p) 1.99998 -7.22452 38 Cl 3 pz Val( 3p) 1.88300 -0.34579 39 Cl 3 pz Ryd( 4p) 0.00041 0.50762 40 Cl 3 dxy Ryd( 3d) 0.00096 0.85801 41 Cl 3 dxz Ryd( 3d) 0.00037 0.85505 42 Cl 3 dyz Ryd( 3d) 0.00291 0.93154 43 Cl 3 dx2y2 Ryd( 3d) 0.00191 0.90618 44 Cl 3 dz2 Ryd( 3d) 0.00081 0.86174 45 Cl 4 S Cor( 1S) 2.00000 -100.80902 46 Cl 4 S Cor( 2S) 1.99982 -9.89601 47 Cl 4 S Val( 3S) 1.91668 -1.06881 48 Cl 4 S Ryd( 4S) 0.00049 0.60260 49 Cl 4 px Cor( 2p) 1.99999 -7.22385 50 Cl 4 px Val( 3p) 1.91868 -0.34105 51 Cl 4 px Ryd( 4p) 0.00038 0.47696 52 Cl 4 py Cor( 2p) 1.99996 -7.22679 53 Cl 4 py Val( 3p) 1.77792 -0.35844 54 Cl 4 py Ryd( 4p) 0.00080 0.49829 55 Cl 4 pz Cor( 2p) 1.99998 -7.22452 56 Cl 4 pz Val( 3p) 1.88300 -0.34579 57 Cl 4 pz Ryd( 4p) 0.00041 0.50762 58 Cl 4 dxy Ryd( 3d) 0.00096 0.85801 59 Cl 4 dxz Ryd( 3d) 0.00037 0.85505 60 Cl 4 dyz Ryd( 3d) 0.00291 0.93154 61 Cl 4 dx2y2 Ryd( 3d) 0.00191 0.90618 62 Cl 4 dz2 Ryd( 3d) 0.00081 0.86174 [ 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 1.41322 9.99975 1.52646 0.06056 11.58678 Br 2 -0.40309 28.00000 7.40154 0.00155 35.40309 Cl 3 -0.50507 9.99976 7.49627 0.00903 17.50507 Cl 4 -0.50507 9.99976 7.49627 0.00903 17.50507 ======================================================================= * Total * 0.00000 57.99928 23.92055 0.08017 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99928 ( 99.9976% of 30) Valence 23.92055 ( 99.6690% of 24) Natural Minimal Basis 81.91983 ( 99.9022% of 82) Natural Rydberg Basis 0.08017 ( 0.0978% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.67)3p( 0.86)3d( 0.05)4p( 0.01) Br 2 [core]4S( 1.92)4p( 5.49) Cl 3 [core]3S( 1.92)3p( 5.58)3d( 0.01) Cl 4 [core]3S( 1.92)3p( 5.58)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.46456 0.53544 15 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 28.00000 Core 29.99928 ( 99.998% of 30) Valence Lewis 23.46528 ( 97.772% of 24) ================== ============================ Total Lewis 81.46456 ( 99.347% of 82) ----------------------------------------------------- Valence non-Lewis 0.47301 ( 0.577% of 82) Rydberg non-Lewis 0.06244 ( 0.076% of 82) ================== ============================ Total non-Lewis 0.53544 ( 0.653% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96786) BD ( 1)Al 1 -Br 2 ( 20.91%) 0.4573*Al 1 s( 33.49%)p 1.90( 63.64%)d 0.09( 2.87%) 0.0000 0.0000 -0.5787 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7952 -0.0640 0.0000 0.0000 0.0000 -0.0487 -0.1622 ( 79.09%) 0.8893*Br 2 s( 16.47%)p 5.07( 83.53%) -0.4058 0.0035 0.0000 0.0000 0.0000 0.0000 0.9136 0.0255 2. (1.97464) BD ( 1)Al 1 -Cl 3 ( 17.33%) 0.4163*Al 1 s( 33.04%)p 1.95( 64.37%)d 0.08( 2.60%) 0.0000 0.0000 -0.5748 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6924 -0.0446 0.0000 0.4017 0.0294 0.0000 0.0000 0.1364 0.0708 0.0486 ( 82.67%) 0.9092*Cl 3 s( 20.52%)p 3.86( 79.23%)d 0.01( 0.25%) 0.0000 0.0000 -0.4529 -0.0087 0.0000 0.0000 0.0000 0.0000 0.7557 -0.0196 0.0000 -0.4698 0.0119 0.0000 0.0000 0.0393 0.0310 0.0049 3. (1.97464) BD ( 1)Al 1 -Cl 4 ( 17.33%) 0.4163*Al 1 s( 33.04%)p 1.95( 64.37%)d 0.08( 2.60%) 0.0000 0.0000 0.5748 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.6924 -0.0446 0.0000 -0.4017 -0.0294 0.0000 0.0000 0.1364 -0.0708 -0.0486 ( 82.67%) 0.9092*Cl 4 s( 20.52%)p 3.86( 79.23%)d 0.01( 0.25%) 0.0000 0.0000 0.4529 0.0087 0.0000 0.0000 0.0000 0.0000 0.7557 -0.0196 0.0000 0.4698 -0.0119 0.0000 0.0000 0.0393 -0.0310 -0.0049 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. (1.99992) 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. (1.99989) 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. (1.99998) 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 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 10. (1.99982) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 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 3 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 12. (1.99996) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (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 14. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99982) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 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 4 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 17. (1.99996) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.24027) LP*( 1)Al 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 20. (1.98327) LP ( 1)Br 2 s( 83.52%)p 0.20( 16.48%) 0.9139 0.0014 0.0000 0.0000 0.0000 0.0000 0.4059 0.0015 21. (1.94230) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0081 0.0000 0.0000 22. (1.90611) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0113 0.0000 0.0000 0.0000 0.0000 23. (1.98700) LP ( 1)Cl 3 s( 79.44%)p 0.26( 20.55%)d 0.00( 0.01%) 0.0000 -0.0003 0.8913 -0.0040 0.0000 0.0000 0.0000 0.0001 0.3946 -0.0061 -0.0001 -0.2232 0.0040 0.0000 0.0000 0.0069 0.0064 0.0008 24. (1.95097) LP ( 2)Cl 3 s( 0.03%)p99.99( 99.91%)d 2.11( 0.06%) 0.0000 0.0000 0.0167 0.0002 0.0000 0.0000 0.0000 0.0000 -0.5204 -0.0042 0.0000 -0.8534 -0.0073 0.0000 0.0000 0.0107 -0.0110 -0.0189 25. (1.92026) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0137 0.0000 0.0000 0.0000 26. (1.98700) LP ( 1)Cl 4 s( 79.44%)p 0.26( 20.55%)d 0.00( 0.01%) 0.0000 -0.0003 0.8913 -0.0040 0.0000 0.0000 0.0000 -0.0001 -0.3946 0.0061 -0.0001 -0.2232 0.0040 0.0000 0.0000 -0.0069 0.0064 0.0008 27. (1.95097) LP ( 2)Cl 4 s( 0.03%)p99.99( 99.91%)d 2.11( 0.06%) 0.0000 0.0000 0.0167 0.0002 0.0000 0.0000 0.0000 0.0000 0.5204 0.0042 0.0000 -0.8534 -0.0073 0.0000 0.0000 -0.0107 -0.0110 -0.0189 28. (1.92026) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 0.0137 0.0000 0.0000 0.0000 29. (0.02140) RY*( 1)Al 1 s( 0.17%)p99.99( 25.59%)d99.99( 74.25%) 0.0000 0.0000 0.0075 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2101 -0.4601 0.0000 0.0000 0.0000 -0.4288 -0.7474 30. (0.02061) RY*( 2)Al 1 s( 0.00%)p 1.00( 21.01%)d 3.76( 78.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2015 -0.4118 0.0000 0.0000 0.0000 0.0000 0.0000 0.8887 0.0000 0.0000 31. (0.00656) RY*( 3)Al 1 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0000 0.0000 0.0000 32. (0.00635) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 33. (0.00350) RY*( 5)Al 1 s( 0.64%)p99.99( 77.52%)d34.29( 21.85%) 0.0000 0.0000 0.0005 0.0798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0263 -0.8800 0.0000 0.0000 0.0000 0.2426 0.3995 34. (0.00223) RY*( 6)Al 1 s( 0.00%)p 1.00( 82.70%)d 0.21( 17.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0234 0.9091 0.0000 0.0000 0.0000 0.0000 0.0000 0.4159 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 97.03%)p 0.01( 0.75%)d 0.02( 2.22%) 0.0000 0.0000 -0.0109 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0862 0.0000 0.0000 0.0000 -0.1305 0.0716 36. (0.00005) RY*( 8)Al 1 s( 2.60%)p 0.02( 0.06%)d37.50( 97.35%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 38. (0.00007) RY*( 1)Br 2 s( 40.34%)p 1.48( 59.66%) 39. (0.00005) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 41. (0.00001) RY*( 4)Br 2 s( 59.67%)p 0.68( 40.33%) 42. (0.00042) RY*( 1)Cl 3 s( 72.39%)p 0.32( 23.09%)d 0.06( 4.51%) 0.0000 0.0000 -0.0011 0.8508 0.0000 0.0000 0.0000 0.0000 0.0053 -0.3997 0.0000 -0.0021 0.2667 0.0000 0.0000 -0.1669 -0.0635 -0.1151 43. (0.00012) RY*( 2)Cl 3 s( 0.00%)p 1.00( 87.43%)d 0.14( 12.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2911 -0.2023 0.0000 0.0000 0.0000 44. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.35%)d73.05( 98.65%) 0.0000 0.0000 -0.0003 0.0029 0.0000 0.0000 0.0000 0.0000 0.0147 0.0316 0.0000 0.0201 -0.1090 0.0000 0.0000 0.4583 -0.4550 -0.7546 45. (0.00005) RY*( 4)Cl 3 s( 0.09%)p99.99( 13.80%)d99.99( 86.12%) 46. (0.00002) RY*( 5)Cl 3 s( 15.43%)p 4.99( 77.02%)d 0.49( 7.55%) 47. (0.00002) RY*( 6)Cl 3 s( 8.99%)p 9.42( 84.73%)d 0.70( 6.28%) 48. (0.00000) RY*( 7)Cl 3 s( 3.11%)p 0.10( 0.32%)d31.08( 96.57%) 49. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 8.90%)d10.24( 91.10%) 50. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 3.74%)d25.74( 96.26%) 51. (0.00042) RY*( 1)Cl 4 s( 72.39%)p 0.32( 23.09%)d 0.06( 4.51%) 0.0000 0.0000 -0.0011 0.8508 0.0000 0.0000 0.0000 0.0000 -0.0053 0.3997 0.0000 -0.0021 0.2667 0.0000 0.0000 0.1669 -0.0635 -0.1151 52. (0.00012) RY*( 2)Cl 4 s( 0.00%)p 1.00( 87.43%)d 0.14( 12.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.9351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2911 -0.2023 0.0000 0.0000 0.0000 53. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.35%)d73.05( 98.65%) 0.0000 0.0000 -0.0003 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0316 0.0000 0.0201 -0.1090 0.0000 0.0000 -0.4583 -0.4550 -0.7546 54. (0.00005) RY*( 4)Cl 4 s( 0.09%)p99.99( 13.80%)d99.99( 86.12%) 55. (0.00002) RY*( 5)Cl 4 s( 15.43%)p 4.99( 77.02%)d 0.49( 7.55%) 56. (0.00002) RY*( 6)Cl 4 s( 8.99%)p 9.42( 84.73%)d 0.70( 6.28%) 57. (0.00000) RY*( 7)Cl 4 s( 3.11%)p 0.10( 0.32%)d31.08( 96.57%) 58. (0.00000) RY*( 8)Cl 4 s( 0.00%)p 1.00( 8.90%)d10.24( 91.10%) 59. (0.00000) RY*( 9)Cl 4 s( 0.00%)p 1.00( 3.74%)d25.74( 96.26%) 60. (0.07148) BD*( 1)Al 1 -Br 2 ( 79.09%) 0.8893*Al 1 s( 33.49%)p 1.90( 63.64%)d 0.09( 2.87%) 0.0000 0.0000 -0.5787 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7952 -0.0640 0.0000 0.0000 0.0000 -0.0487 -0.1622 ( 20.91%) -0.4573*Br 2 s( 16.47%)p 5.07( 83.53%) -0.4058 0.0035 0.0000 0.0000 0.0000 0.0000 0.9136 0.0255 61. (0.08063) BD*( 1)Al 1 -Cl 3 ( 82.67%) 0.9092*Al 1 s( 33.04%)p 1.95( 64.37%)d 0.08( 2.60%) 0.0000 0.0000 -0.5748 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6924 -0.0446 0.0000 0.4017 0.0294 0.0000 0.0000 0.1364 0.0708 0.0486 ( 17.33%) -0.4163*Cl 3 s( 20.52%)p 3.86( 79.23%)d 0.01( 0.25%) 0.0000 0.0000 -0.4529 -0.0087 0.0000 0.0000 0.0000 0.0000 0.7557 -0.0196 0.0000 -0.4698 0.0119 0.0000 0.0000 0.0393 0.0310 0.0049 62. (0.08063) BD*( 1)Al 1 -Cl 4 ( 82.67%) 0.9092*Al 1 s( 33.04%)p 1.95( 64.37%)d 0.08( 2.60%) 0.0000 0.0000 0.5748 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.6924 -0.0446 0.0000 -0.4017 -0.0294 0.0000 0.0000 0.1364 -0.0708 -0.0486 ( 17.33%) -0.4163*Cl 4 s( 20.52%)p 3.86( 79.23%)d 0.01( 0.25%) 0.0000 0.0000 0.4529 0.0087 0.0000 0.0000 0.0000 0.0000 0.7557 -0.0196 0.0000 0.4698 -0.0119 0.0000 0.0000 0.0393 -0.0310 -0.0049 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)Br 2 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 148.6 270.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Cl 4 -- -- 148.6 90.0 -- -- -- -- 28. LP ( 3)Cl 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 -Br 2 / 61. BD*( 1)Al 1 -Cl 3 3.92 0.61 0.044 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Al 1 -Cl 4 3.92 0.61 0.044 2. BD ( 1)Al 1 -Cl 3 / 30. RY*( 2)Al 1 0.70 1.12 0.025 2. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Br 2 2.11 0.71 0.035 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Cl 4 2.45 0.71 0.038 3. BD ( 1)Al 1 -Cl 4 / 30. RY*( 2)Al 1 0.70 1.12 0.025 3. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 2 2.11 0.71 0.035 3. BD ( 1)Al 1 -Cl 4 / 61. BD*( 1)Al 1 -Cl 3 2.45 0.71 0.038 10. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.05 10.38 0.094 15. CR ( 2)Cl 4 / 30. RY*( 2)Al 1 1.05 10.38 0.094 20. LP ( 1)Br 2 / 29. RY*( 1)Al 1 1.59 1.15 0.038 20. LP ( 1)Br 2 / 33. RY*( 5)Al 1 1.00 0.92 0.027 20. LP ( 1)Br 2 / 38. RY*( 1)Br 2 0.69 9.69 0.073 20. LP ( 1)Br 2 / 41. RY*( 4)Br 2 0.68 10.93 0.077 20. LP ( 1)Br 2 / 60. BD*( 1)Al 1 -Br 2 0.50 0.73 0.017 20. LP ( 1)Br 2 / 61. BD*( 1)Al 1 -Cl 3 0.60 0.74 0.019 20. LP ( 1)Br 2 / 62. BD*( 1)Al 1 -Cl 4 0.60 0.74 0.019 21. LP ( 2)Br 2 / 30. RY*( 2)Al 1 1.77 0.81 0.034 21. LP ( 2)Br 2 / 61. BD*( 1)Al 1 -Cl 3 4.81 0.40 0.039 21. LP ( 2)Br 2 / 62. BD*( 1)Al 1 -Cl 4 4.81 0.40 0.039 22. LP ( 3)Br 2 / 19. LP*( 1)Al 1 16.46 0.22 0.056 22. LP ( 3)Br 2 / 31. RY*( 3)Al 1 1.70 0.74 0.032 23. LP ( 1)Cl 3 / 29. RY*( 1)Al 1 0.53 1.41 0.025 23. LP ( 1)Cl 3 / 30. RY*( 2)Al 1 0.98 1.41 0.033 23. LP ( 1)Cl 3 / 34. RY*( 6)Al 1 0.75 1.14 0.026 23. LP ( 1)Cl 3 / 60. BD*( 1)Al 1 -Br 2 0.85 1.00 0.026 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 0.53 1.00 0.021 24. LP ( 2)Cl 3 / 29. RY*( 1)Al 1 2.41 0.83 0.040 24. LP ( 2)Cl 3 / 38. RY*( 1)Br 2 0.59 9.37 0.067 24. LP ( 2)Cl 3 / 41. RY*( 4)Br 2 0.57 10.61 0.070 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Br 2 4.92 0.41 0.040 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 4.75 0.42 0.040 25. LP ( 3)Cl 3 / 19. LP*( 1)Al 1 14.94 0.24 0.056 25. LP ( 3)Cl 3 / 31. RY*( 3)Al 1 0.65 0.76 0.020 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 1.52 0.78 0.031 26. LP ( 1)Cl 4 / 29. RY*( 1)Al 1 0.53 1.41 0.025 26. LP ( 1)Cl 4 / 30. RY*( 2)Al 1 0.98 1.41 0.033 26. LP ( 1)Cl 4 / 34. RY*( 6)Al 1 0.75 1.14 0.026 26. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 2 0.85 1.00 0.026 26. LP ( 1)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 0.53 1.00 0.021 27. LP ( 2)Cl 4 / 29. RY*( 1)Al 1 2.41 0.83 0.040 27. LP ( 2)Cl 4 / 38. RY*( 1)Br 2 0.59 9.37 0.067 27. LP ( 2)Cl 4 / 41. RY*( 4)Br 2 0.57 10.61 0.070 27. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 2 4.92 0.41 0.040 27. LP ( 2)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 4.75 0.42 0.040 28. LP ( 3)Cl 4 / 19. LP*( 1)Al 1 14.94 0.24 0.056 28. LP ( 3)Cl 4 / 31. RY*( 3)Al 1 0.65 0.76 0.020 28. LP ( 3)Cl 4 / 32. RY*( 4)Al 1 1.52 0.78 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.96786 -0.53526 61(g),62(g) 2. BD ( 1)Al 1 -Cl 3 1.97464 -0.63321 62(g),60(g),30(g) 3. BD ( 1)Al 1 -Cl 4 1.97464 -0.63321 61(g),60(g),30(g) 4. CR ( 1)Al 1 2.00000 -55.24191 5. CR ( 2)Al 1 1.99992 -5.14461 6. CR ( 3)Al 1 1.99989 -2.80623 7. CR ( 4)Al 1 1.99998 -2.79903 8. CR ( 5)Al 1 1.99996 -2.79949 9. CR ( 1)Cl 3 2.00000 -100.80905 10. CR ( 2)Cl 3 1.99982 -9.89678 30(v) 11. CR ( 3)Cl 3 1.99999 -7.22384 12. CR ( 4)Cl 3 1.99996 -7.22678 13. CR ( 5)Cl 3 1.99998 -7.22452 14. CR ( 1)Cl 4 2.00000 -100.80905 15. CR ( 2)Cl 4 1.99982 -9.89678 30(v) 16. CR ( 3)Cl 4 1.99999 -7.22384 17. CR ( 4)Cl 4 1.99996 -7.22678 18. CR ( 5)Cl 4 1.99998 -7.22452 19. LP*( 1)Al 1 0.24027 -0.09768 20. LP ( 1)Br 2 1.98327 -0.65946 29(v),33(v),38(g),41(g) 61(v),62(v),60(g) 21. LP ( 2)Br 2 1.94230 -0.31847 61(v),62(v),30(v) 22. LP ( 3)Br 2 1.90611 -0.32129 19(v),31(v) 23. LP ( 1)Cl 3 1.98700 -0.92319 30(v),60(v),34(v),62(v) 29(v) 24. LP ( 2)Cl 3 1.95097 -0.33845 60(v),62(v),29(v),38(r) 41(r) 25. LP ( 3)Cl 3 1.92026 -0.34127 19(v),32(v),31(v) 26. LP ( 1)Cl 4 1.98700 -0.92319 30(v),60(v),34(v),61(v) 29(v) 27. LP ( 2)Cl 4 1.95097 -0.33845 60(v),61(v),29(v),38(r) 41(r) 28. LP ( 3)Cl 4 1.92026 -0.34127 19(v),32(v),31(v) 29. RY*( 1)Al 1 0.02140 0.49163 30. RY*( 2)Al 1 0.02061 0.48810 31. RY*( 3)Al 1 0.00656 0.41944 32. RY*( 4)Al 1 0.00635 0.44250 33. RY*( 5)Al 1 0.00350 0.25821 34. RY*( 6)Al 1 0.00223 0.21298 35. RY*( 7)Al 1 0.00010 0.11907 36. RY*( 8)Al 1 0.00005 0.51160 37. RY*( 9)Al 1 0.00001 0.14343 38. RY*( 1)Br 2 0.00007 9.03442 39. RY*( 2)Br 2 0.00005 0.52259 40. RY*( 3)Br 2 0.00001 0.55281 41. RY*( 4)Br 2 0.00001 10.26890 42. RY*( 1)Cl 3 0.00042 0.73670 43. RY*( 2)Cl 3 0.00012 0.49893 44. RY*( 3)Cl 3 0.00011 0.86793 45. RY*( 4)Cl 3 0.00005 0.80925 46. RY*( 5)Cl 3 0.00002 0.52567 47. RY*( 6)Cl 3 0.00002 0.52546 48. RY*( 7)Cl 3 0.00000 0.84117 49. RY*( 8)Cl 3 0.00000 0.84361 50. RY*( 9)Cl 3 0.00000 0.84768 51. RY*( 1)Cl 4 0.00042 0.73670 52. RY*( 2)Cl 4 0.00012 0.49893 53. RY*( 3)Cl 4 0.00011 0.86793 54. RY*( 4)Cl 4 0.00005 0.80925 55. RY*( 5)Cl 4 0.00002 0.52567 56. RY*( 6)Cl 4 0.00002 0.52546 57. RY*( 7)Cl 4 0.00000 0.84117 58. RY*( 8)Cl 4 0.00000 0.84361 59. RY*( 9)Cl 4 0.00000 0.84768 60. BD*( 1)Al 1 -Br 2 0.07148 0.07196 61. BD*( 1)Al 1 -Cl 3 0.08063 0.07821 62. BD*( 1)Al 1 -Cl 4 0.08063 0.07821 ------------------------------- Total Lewis 81.46456 ( 99.3470%) Valence non-Lewis 0.47301 ( 0.5768%) Rydberg non-Lewis 0.06244 ( 0.0761%) ------------------------------- 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= 1309. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.019722207 2 35 0.000000000 0.000000000 -0.007075110 3 17 0.000000000 -0.020345148 0.013398658 4 17 0.000000000 0.020345148 0.013398658 ------------------------------------------------------------------- Cartesian Forces: Max 0.020345148 RMS 0.011640163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024344075 RMS 0.013333649 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11052 R2 0.00000 0.20373 R3 0.00000 0.00000 0.20373 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.01764 ITU= 0 Eigenvalues --- 0.01764 0.11052 0.20373 0.20373 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-6.11345979D-03 EMin= 1.76426965D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06458018 RMS(Int)= 0.00013249 Iteration 2 RMS(Cart)= 0.00024649 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.86D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32724 -0.00708 0.00000 -0.06066 -0.06066 4.26658 R2 4.10974 -0.02434 0.00000 -0.11601 -0.11601 3.99373 R3 4.10974 -0.02434 0.00000 -0.11601 -0.11601 3.99373 A1 2.11610 -0.00124 0.00000 -0.00483 -0.00483 2.11127 A2 2.11610 -0.00124 0.00000 -0.00483 -0.00483 2.11127 A3 2.05098 0.00247 0.00000 0.00966 0.00966 2.06064 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.024344 0.000450 NO RMS Force 0.013334 0.000300 NO Maximum Displacement 0.089224 0.001800 NO RMS Displacement 0.064602 0.001200 NO Predicted change in Energy=-3.150689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.521938 2 35 0 0.000000 0.000000 1.735836 3 17 0 0.000000 1.812156 -1.609370 4 17 0 0.000000 -1.812156 -1.609370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.257774 0.000000 3 Cl 2.113390 3.804513 0.000000 4 Cl 2.113390 3.804513 3.624312 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 -0.512798 2 35 0 0.000000 0.000000 1.744977 3 17 0 0.000000 1.812156 -1.600230 4 17 0 0.000000 -1.812156 -1.600230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2004663 1.1872394 0.7711651 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 207.3022070846 Hartrees. Warning! Br atom 2 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= 3.72D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.18969643 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.011590246 2 35 0.000000000 0.000000000 0.002259980 3 17 0.000000000 -0.006103908 0.004665133 4 17 0.000000000 0.006103908 0.004665133 ------------------------------------------------------------------- Cartesian Forces: Max 0.011590246 RMS 0.004632167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007634297 RMS 0.004301609 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.99D-03 DEPred=-3.15D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2596D-01 Trust test= 1.27D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12253 R2 0.00834 0.17226 R3 0.00834 -0.03147 0.17226 A1 -0.00117 -0.00447 -0.00447 0.24976 A2 -0.00117 -0.00447 -0.00447 -0.00024 0.24976 A3 0.00234 0.00893 0.00893 0.00049 0.00049 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24902 D1 0.00000 0.01764 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01764 0.11660 0.14439 0.20373 0.25000 Eigenvalues --- 0.25087 RFO step: Lambda=-3.42014095D-04 EMin= 1.76426965D-02 Quartic linear search produced a step of 0.31833. Iteration 1 RMS(Cart)= 0.02182893 RMS(Int)= 0.00008263 Iteration 2 RMS(Cart)= 0.00014590 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.04D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26658 0.00226 -0.01931 0.04818 0.02887 4.29545 R2 3.99373 -0.00763 -0.03693 -0.01338 -0.05031 3.94342 R3 3.99373 -0.00763 -0.03693 -0.01338 -0.05031 3.94342 A1 2.11127 -0.00114 -0.00154 -0.00457 -0.00611 2.10516 A2 2.11127 -0.00114 -0.00154 -0.00457 -0.00611 2.10516 A3 2.06064 0.00229 0.00307 0.00915 0.01222 2.07286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007634 0.000450 NO RMS Force 0.004302 0.000300 NO Maximum Displacement 0.030804 0.001800 NO RMS Displacement 0.021870 0.001200 NO Predicted change in Energy=-4.795827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.538084 2 35 0 0.000000 0.000000 1.734968 3 17 0 0.000000 1.795855 -1.600864 4 17 0 0.000000 -1.795855 -1.600864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.273052 0.000000 3 Cl 2.086767 3.788518 0.000000 4 Cl 2.086767 3.788518 3.591711 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 -0.529540 2 35 0 0.000000 0.000000 1.743512 3 17 0 0.000000 1.795855 -1.592320 4 17 0 0.000000 -1.795855 -1.592320 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2405939 1.1919902 0.7780628 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 209.0935790117 Hartrees. Warning! Br atom 2 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= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.63D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. 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) = -1176.19010040 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000773443 2 35 0.000000000 0.000000000 -0.001187540 3 17 0.000000000 0.001092076 0.000207049 4 17 0.000000000 -0.001092076 0.000207049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187540 RMS 0.000610973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930627 RMS 0.001095029 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.04D-04 DEPred=-4.80D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 8.4853D-01 2.3468D-01 Trust test= 8.42D-01 RLast= 7.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12352 R2 0.00106 0.19102 R3 0.00106 -0.01271 0.19102 A1 0.00033 -0.01286 -0.01286 0.24876 A2 0.00033 -0.01286 -0.01286 -0.00124 0.24876 A3 -0.00067 0.02572 0.02572 0.00247 0.00247 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24505 D1 0.00000 0.01764 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01764 0.12343 0.15561 0.20373 0.25000 Eigenvalues --- 0.26537 RFO step: Lambda=-3.06359694D-05 EMin= 1.76426965D-02 Quartic linear search produced a step of -0.08277. Iteration 1 RMS(Cart)= 0.00833504 RMS(Int)= 0.00001411 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.66D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29545 -0.00119 -0.00239 -0.00708 -0.00947 4.28598 R2 3.94342 0.00083 0.00416 -0.00118 0.00299 3.94641 R3 3.94342 0.00083 0.00416 -0.00118 0.00299 3.94641 A1 2.10516 -0.00097 0.00051 -0.00417 -0.00366 2.10150 A2 2.10516 -0.00097 0.00051 -0.00417 -0.00366 2.10150 A3 2.07286 0.00193 -0.00101 0.00834 0.00733 2.08019 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001931 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.012569 0.001800 NO RMS Displacement 0.008340 0.001200 NO Predicted change in Energy=-1.885446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.539724 2 35 0 0.000000 0.000000 1.728317 3 17 0 0.000000 1.801100 -1.596718 4 17 0 0.000000 -1.801100 -1.596718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.268041 0.000000 3 Cl 2.088348 3.781510 0.000000 4 Cl 2.088348 3.781510 3.602201 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 -0.529801 2 35 0 0.000000 0.000000 1.738240 3 17 0 0.000000 1.801100 -1.586794 4 17 0 0.000000 -1.801100 -1.586794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2275630 1.1995292 0.7796776 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 208.9931519316 Hartrees. Warning! Br atom 2 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= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.65D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19012542 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000659466 2 35 0.000000000 0.000000000 0.000186353 3 17 0.000000000 0.000461290 0.000236556 4 17 0.000000000 -0.000461290 0.000236556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659466 RMS 0.000289700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151022 RMS 0.000557635 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.50D-05 DEPred=-1.89D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 8.4853D-01 4.1139D-02 Trust test= 1.33D+00 RLast= 1.37D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16149 R2 0.00132 0.18717 R3 0.00132 -0.01656 0.18717 A1 -0.00670 -0.00269 -0.00269 0.22822 A2 -0.00670 -0.00269 -0.00269 -0.02178 0.22822 A3 0.01341 0.00538 0.00538 0.04355 0.04355 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16289 D1 0.00000 0.01764 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01764 0.11253 0.16418 0.17473 0.20373 Eigenvalues --- 0.25000 RFO step: Lambda=-1.07915877D-05 EMin= 1.76426965D-02 Quartic linear search produced a step of 0.50164. Iteration 1 RMS(Cart)= 0.00815399 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.53D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28598 0.00019 -0.00475 0.00472 -0.00003 4.28594 R2 3.94641 0.00028 0.00150 -0.00032 0.00117 3.94758 R3 3.94641 0.00028 0.00150 -0.00032 0.00117 3.94758 A1 2.10150 -0.00058 -0.00184 -0.00292 -0.00476 2.09674 A2 2.10150 -0.00058 -0.00184 -0.00292 -0.00476 2.09674 A3 2.08019 0.00115 0.00368 0.00585 0.00952 2.08971 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.010489 0.001800 NO RMS Displacement 0.008152 0.001200 NO Predicted change in Energy=-8.562562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.543858 2 35 0 0.000000 0.000000 1.724165 3 17 0 0.000000 1.806651 -1.592575 4 17 0 0.000000 -1.806651 -1.592575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.268023 0.000000 3 Cl 2.088970 3.776870 0.000000 4 Cl 2.088970 3.776870 3.613302 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 -0.533225 2 35 0 0.000000 0.000000 1.734798 3 17 0 0.000000 1.806651 -1.581942 4 17 0 0.000000 -1.806651 -1.581942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2138963 1.2050130 0.7802997 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 208.8704630278 Hartrees. Warning! Br atom 2 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= 1324. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.66D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19013591 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000486722 2 35 0.000000000 0.000000000 0.000299495 3 17 0.000000000 0.000048077 0.000093613 4 17 0.000000000 -0.000048077 0.000093613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486722 RMS 0.000170476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299495 RMS 0.000170925 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.05D-05 DEPred=-8.56D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5347D-02 Trust test= 1.23D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16797 R2 0.00838 0.18930 R3 0.00838 -0.01442 0.18930 A1 0.00445 -0.00274 -0.00274 0.22340 A2 0.00445 -0.00274 -0.00274 -0.02660 0.22340 A3 -0.00889 0.00548 0.00548 0.05319 0.05319 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14362 D1 0.00000 0.01764 ITU= 1 1 1 1 0 Eigenvalues --- 0.01764 0.08751 0.16199 0.18378 0.20373 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.31666450D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29846 -0.29846 Iteration 1 RMS(Cart)= 0.00247316 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.41D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28594 0.00030 -0.00001 0.00208 0.00207 4.28802 R2 3.94758 -0.00001 0.00035 -0.00064 -0.00029 3.94730 R3 3.94758 -0.00001 0.00035 -0.00064 -0.00029 3.94730 A1 2.09674 -0.00014 -0.00142 -0.00023 -0.00165 2.09509 A2 2.09674 -0.00014 -0.00142 -0.00023 -0.00165 2.09509 A3 2.08971 0.00028 0.00284 0.00045 0.00330 2.09301 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.003405 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-9.960026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.545660 2 35 0 0.000000 0.000000 1.723460 3 17 0 0.000000 1.808247 -1.591321 4 17 0 0.000000 -1.808247 -1.591321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.269120 0.000000 3 Cl 2.088819 3.775915 0.000000 4 Cl 2.088819 3.775915 3.616493 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 -0.534960 2 35 0 0.000000 0.000000 1.734160 3 17 0 0.000000 1.808247 -1.580621 4 17 0 0.000000 -1.808247 -1.580621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2099907 1.2062095 0.7803149 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 208.8393827090 Hartrees. Warning! Br atom 2 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= 1324. 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19013696 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1324. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000042093 2 35 0.000000000 0.000000000 0.000054406 3 17 0.000000000 0.000010828 -0.000006156 4 17 0.000000000 -0.000010828 -0.000006156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054406 RMS 0.000020498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054406 RMS 0.000021615 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.05D-06 DEPred=-9.96D-07 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-03 DXNew= 8.4853D-01 1.3672D-02 Trust test= 1.05D+00 RLast= 4.56D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14610 R2 0.00566 0.18917 R3 0.00566 -0.01456 0.18917 A1 0.00552 -0.00205 -0.00205 0.22358 A2 0.00552 -0.00205 -0.00205 -0.02642 0.22358 A3 -0.01104 0.00409 0.00409 0.05285 0.05285 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14431 D1 0.00000 0.01764 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01764 0.08742 0.14790 0.17685 0.20373 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13113 -0.16685 0.03572 Iteration 1 RMS(Cart)= 0.00012719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.91D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28802 0.00005 0.00027 0.00011 0.00038 4.28840 R2 3.94730 0.00001 -0.00008 0.00014 0.00006 3.94736 R3 3.94730 0.00001 -0.00008 0.00014 0.00006 3.94736 A1 2.09509 0.00000 -0.00005 0.00003 -0.00002 2.09507 A2 2.09509 0.00000 -0.00005 0.00003 -0.00002 2.09507 A3 2.09301 0.00000 0.00009 -0.00005 0.00004 2.09305 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.085796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2691 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0888 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0397 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0397 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9207 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.545660 2 35 0 0.000000 0.000000 1.723460 3 17 0 0.000000 1.808247 -1.591321 4 17 0 0.000000 -1.808247 -1.591321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.269120 0.000000 3 Cl 2.088819 3.775915 0.000000 4 Cl 2.088819 3.775915 3.616493 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 -0.534960 2 35 0 0.000000 0.000000 1.734160 3 17 0 0.000000 1.808247 -1.580621 4 17 0 0.000000 -1.808247 -1.580621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2099907 1.2062095 0.7803149 ********************************************************************** 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 -- -101.53979-101.53978 -56.14791 -9.47375 -9.47373 Alpha occ. eigenvalues -- -7.23333 -7.23331 -7.22902 -7.22901 -7.22818 Alpha occ. eigenvalues -- -7.22818 -4.23869 -2.79422 -2.79026 -2.78977 Alpha occ. eigenvalues -- -0.84471 -0.83298 -0.78133 -0.46806 -0.40761 Alpha occ. eigenvalues -- -0.39279 -0.36952 -0.35309 -0.35103 -0.34730 Alpha occ. eigenvalues -- -0.32706 -0.31724 Alpha virt. eigenvalues -- -0.07135 -0.05944 0.04787 0.05086 0.08903 Alpha virt. eigenvalues -- 0.14390 0.16491 0.17415 0.33291 0.33741 Alpha virt. eigenvalues -- 0.36288 0.37748 0.37988 0.45470 0.45954 Alpha virt. eigenvalues -- 0.46148 0.48498 0.53258 0.55051 0.56070 Alpha virt. eigenvalues -- 0.59616 0.61724 0.62007 0.65782 0.84727 Alpha virt. eigenvalues -- 0.84886 0.84920 0.85562 0.89729 0.91332 Alpha virt. eigenvalues -- 0.95094 0.99834 1.19929 1.27344 19.06163 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.53979-101.53978 -56.14791 -9.47375 -9.47373 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 0.00129 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 0.00770 0.00000 13 4PZ 0.00000 0.00081 0.00022 0.00000 -0.00448 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 -0.00025 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00002 20 2S 0.00000 0.00000 0.00019 0.00000 0.00001 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.00013 0.00000 0.00000 0.00070 0.00000 23 3PZ 0.00000 -0.00002 -0.00009 0.00000 0.00010 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY 0.00045 0.00000 0.00000 -0.00243 0.00000 26 4PZ 0.00000 -0.00007 -0.00038 0.00000 0.00038 27 3 Cl 1S 0.70462 0.70462 0.00000 -0.20200 -0.20201 28 2S 0.00899 0.00898 -0.00006 0.72666 0.72669 29 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PY -0.00004 -0.00005 0.00004 -0.00228 -0.00226 31 2PZ 0.00004 0.00002 -0.00003 0.00126 0.00136 32 3S -0.00354 -0.00352 -0.00026 0.02940 0.02931 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00013 0.00016 -0.00014 -0.00090 -0.00106 35 3PZ -0.00014 -0.00003 0.00010 0.00088 0.00026 36 4S 0.00291 0.00294 0.00104 -0.01700 -0.01714 37 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PY -0.00038 -0.00069 -0.00071 0.00204 0.00368 39 4PZ 0.00048 0.00013 0.00032 -0.00259 -0.00071 40 5D 0 0.00002 -0.00003 -0.00004 -0.00012 0.00010 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 -0.00003 -0.00003 -0.00022 -0.00001 -0.00002 43 5D+2 -0.00001 -0.00005 -0.00020 -0.00008 0.00009 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S -0.70462 0.70462 0.00000 0.20200 -0.20201 46 2S -0.00899 0.00898 -0.00006 -0.72666 0.72669 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY -0.00004 0.00005 -0.00004 -0.00228 0.00226 49 2PZ -0.00004 0.00002 -0.00003 -0.00126 0.00136 50 3S 0.00354 -0.00352 -0.00026 -0.02940 0.02931 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00013 -0.00016 0.00014 -0.00090 0.00106 53 3PZ 0.00014 -0.00003 0.00010 -0.00088 0.00026 54 4S -0.00291 0.00294 0.00104 0.01700 -0.01714 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY -0.00038 0.00069 0.00071 0.00204 -0.00368 57 4PZ -0.00048 0.00013 0.00032 0.00259 -0.00071 58 5D 0 -0.00002 -0.00003 -0.00004 0.00012 0.00010 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 -0.00003 0.00003 0.00022 -0.00001 0.00002 61 5D+2 0.00001 -0.00005 -0.00020 0.00008 0.00009 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A2)--O (B2)--O Eigenvalues -- -7.23333 -7.23331 -7.22902 -7.22901 -7.22818 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 -0.00073 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 -0.00023 0.00000 0.00000 0.00000 0.00302 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 -0.00186 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.00000 0.00004 0.00000 0.00000 0.00000 20 2S 0.00000 0.00050 0.00000 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 22 3PY 0.00020 0.00000 0.00000 0.00000 0.00003 23 3PZ 0.00000 -0.00034 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 -0.00101 0.00000 0.00000 25 4PY -0.00026 0.00000 0.00000 0.00000 -0.00042 26 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 27 3 Cl 1S -0.00085 -0.00084 0.00000 0.00000 0.00001 28 2S 0.00312 0.00307 0.00000 0.00000 0.00005 29 2PX 0.00000 0.00000 0.70065 0.70071 0.00000 30 2PY 0.60532 0.60430 0.00000 0.00000 0.35241 31 2PZ -0.35232 -0.35422 0.00000 0.00000 0.60558 32 3S -0.00078 -0.00070 0.00000 0.00000 0.00060 33 3PX 0.00000 0.00000 0.02065 0.02032 0.00000 34 3PY 0.01871 0.01822 0.00000 0.00000 0.01048 35 3PZ -0.01075 -0.01081 0.00000 0.00000 0.01776 36 4S -0.00002 0.00074 0.00000 0.00000 -0.00211 37 4PX 0.00000 0.00000 -0.00663 -0.00562 0.00000 38 4PY -0.00508 -0.00508 0.00000 0.00000 -0.00306 39 4PZ 0.00279 0.00311 0.00000 0.00000 -0.00572 40 5D 0 0.00015 0.00001 0.00000 0.00000 0.00012 41 5D+1 0.00000 0.00000 0.00006 0.00010 0.00000 42 5D-1 0.00052 0.00042 0.00000 0.00000 -0.00003 43 5D+2 0.00046 0.00034 0.00000 0.00000 0.00007 44 5D-2 0.00000 0.00000 -0.00012 -0.00017 0.00000 45 4 Cl 1S 0.00085 -0.00084 0.00000 0.00000 -0.00001 46 2S -0.00312 0.00307 0.00000 0.00000 -0.00005 47 2PX 0.00000 0.00000 0.70065 -0.70071 0.00000 48 2PY 0.60532 -0.60430 0.00000 0.00000 0.35241 49 2PZ 0.35232 -0.35422 0.00000 0.00000 -0.60558 50 3S 0.00078 -0.00070 0.00000 0.00000 -0.00060 51 3PX 0.00000 0.00000 0.02065 -0.02032 0.00000 52 3PY 0.01871 -0.01822 0.00000 0.00000 0.01048 53 3PZ 0.01075 -0.01081 0.00000 0.00000 -0.01776 54 4S 0.00002 0.00074 0.00000 0.00000 0.00211 55 4PX 0.00000 0.00000 -0.00663 0.00562 0.00000 56 4PY -0.00508 0.00508 0.00000 0.00000 -0.00306 57 4PZ -0.00279 0.00311 0.00000 0.00000 0.00572 58 5D 0 -0.00015 0.00001 0.00000 0.00000 -0.00012 59 5D+1 0.00000 0.00000 0.00006 -0.00010 0.00000 60 5D-1 0.00052 -0.00042 0.00000 0.00000 -0.00003 61 5D+2 -0.00046 0.00034 0.00000 0.00000 -0.00007 62 5D-2 0.00000 0.00000 0.00012 -0.00017 0.00000 11 12 13 14 15 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -7.22818 -4.23869 -2.79422 -2.79026 -2.78977 1 1 Al 1S -0.00001 -0.26240 0.00000 0.00013 0.00000 2 2S 0.00001 1.02673 0.00000 -0.00064 0.00000 3 2PX 0.00000 0.00000 0.99292 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99184 5 2PZ 0.00004 0.00058 0.00000 0.99189 0.00000 6 3S -0.00023 0.02752 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 0.03580 9 3PZ 0.00001 -0.00094 0.00000 0.03484 0.00000 10 4S -0.00116 -0.00573 0.00000 -0.00178 0.00000 11 4PX 0.00000 0.00000 -0.00852 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00584 13 4PZ 0.00394 -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 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0.00000 -0.00001 0.00000 -0.00004 53 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00077 54 4S 0.00000 -0.00021 -0.00003 0.00000 -0.00179 55 4PX -0.00011 0.00000 0.00000 -0.00132 0.00000 56 4PY 0.00000 -0.00006 -0.00029 0.00000 -0.00018 57 4PZ 0.00000 -0.00056 -0.00087 0.00000 -0.00386 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00002 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4PZ 0.23892 27 3 Cl 1S 0.00000 2.16363 28 2S 0.00001 -0.16757 2.40716 29 2PX 0.00000 0.00000 0.00000 2.11575 30 2PY 0.00001 0.00000 0.00000 0.00000 2.10201 31 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 32 3S -0.00022 0.00107 -0.16709 0.00000 0.00000 33 3PX 0.00000 0.00000 0.00000 -0.10731 0.00000 34 3PY -0.00053 0.00000 0.00000 0.00000 -0.09521 35 3PZ -0.00159 0.00000 0.00000 0.00000 0.00000 36 4S -0.00006 0.00262 -0.07613 0.00000 0.00000 37 4PX 0.00000 0.00000 0.00000 -0.01611 0.00000 38 4PY -0.00128 0.00000 0.00000 0.00000 -0.01137 39 4PZ -0.00480 0.00000 0.00000 0.00000 0.00000 40 5D 0 0.00001 0.00000 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00001 0.00000 0.00000 0.00000 0.00000 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 49 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 50 3S -0.00022 0.00000 0.00000 0.00000 0.00000 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY -0.00053 0.00000 0.00000 0.00000 0.00000 53 3PZ -0.00159 0.00000 0.00000 0.00000 0.00000 54 4S -0.00006 0.00000 0.00000 0.00000 0.00000 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY -0.00128 0.00000 0.00001 0.00000 0.00004 57 4PZ -0.00480 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00001 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PZ 2.11425 32 3S 0.00000 1.15652 33 3PX 0.00000 0.00000 0.98808 34 3PY 0.00000 0.00000 0.00000 0.89117 35 3PZ -0.10612 0.00000 0.00000 0.00000 0.98081 36 4S 0.00000 0.40394 0.00000 0.00000 0.00000 37 4PX 0.00000 0.00000 0.33129 0.00000 0.00000 38 4PY 0.00000 0.00000 0.00000 0.22481 0.00000 39 4PZ -0.01464 0.00000 0.00000 0.00000 0.29807 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 -0.00001 0.00000 -0.00008 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00006 0.00000 -0.00036 0.00000 55 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000 56 4PY 0.00000 -0.00023 0.00000 -0.00269 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4S 0.23945 37 4PX 0.00000 0.28716 38 4PY 0.00000 0.00000 0.15354 39 4PZ 0.00000 0.00000 0.00000 0.23934 40 5D 0 0.00000 0.00000 0.00000 0.00000 0.00070 41 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00001 0.00000 0.00000 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY 0.00000 0.00000 0.00004 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00006 0.00000 -0.00023 0.00000 0.00000 51 3PX 0.00000 -0.00018 0.00000 0.00000 0.00000 52 3PY -0.00036 0.00000 -0.00269 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 54 4S 0.00010 0.00000 -0.00149 0.00000 -0.00001 55 4PX 0.00000 -0.00126 0.00000 0.00000 0.00000 56 4PY -0.00149 0.00000 -0.00848 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 58 5D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 -0.00001 0.00000 0.00001 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5D+1 0.00032 42 5D-1 0.00000 0.00173 43 5D+2 0.00000 0.00000 0.00123 44 5D-2 0.00000 0.00000 0.00000 0.00095 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16363 46 2S 0.00000 0.00000 0.00000 0.00000 -0.16757 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 0.00000 0.00000 0.00107 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 -0.00001 0.00000 0.00262 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 2.40716 47 2PX 0.00000 2.11575 48 2PY 0.00000 0.00000 2.10201 49 2PZ 0.00000 0.00000 0.00000 2.11425 50 3S -0.16709 0.00000 0.00000 0.00000 1.15652 51 3PX 0.00000 -0.10731 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 -0.09521 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 -0.10612 0.00000 54 4S -0.07613 0.00000 0.00000 0.00000 0.40394 55 4PX 0.00000 -0.01611 0.00000 0.00000 0.00000 56 4PY 0.00000 0.00000 -0.01137 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 -0.01464 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.98808 52 3PY 0.00000 0.89117 53 3PZ 0.00000 0.00000 0.98081 54 4S 0.00000 0.00000 0.00000 0.23945 55 4PX 0.33129 0.00000 0.00000 0.00000 0.28716 56 4PY 0.00000 0.22481 0.00000 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.29807 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PY 0.15354 57 4PZ 0.00000 0.23934 58 5D 0 0.00000 0.00000 0.00070 59 5D+1 0.00000 0.00000 0.00000 0.00032 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00173 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 5D+2 0.00123 62 5D-2 0.00000 0.00095 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 0.84389 7 3PX 0.22837 8 3PY 0.49787 9 3PZ 0.51000 10 4S -0.00867 11 4PX 0.08107 12 4PY 0.03925 13 4PZ 0.00685 14 5D 0 0.08398 15 5D+1 0.03479 16 5D-1 0.10240 17 5D+2 0.04332 18 5D-2 0.04013 19 2 Br 1S 0.48111 20 2S 1.47755 21 3PX 0.95312 22 3PY 0.98709 23 3PZ 0.82239 24 4PX 0.92103 25 4PY 0.91340 26 4PZ 0.60035 27 3 Cl 1S 1.99966 28 2S 1.99695 29 2PX 1.99156 30 2PY 1.99040 31 2PZ 1.99133 32 3S 1.41134 33 3PX 1.24241 34 3PY 1.15689 35 3PZ 1.23668 36 4S 0.52020 37 4PX 0.64113 38 4PY 0.43556 39 4PZ 0.56536 40 5D 0 0.00134 41 5D+1 0.00057 42 5D-1 0.00458 43 5D+2 0.00329 44 5D-2 0.00165 45 4 Cl 1S 1.99966 46 2S 1.99695 47 2PX 1.99156 48 2PY 1.99040 49 2PZ 1.99133 50 3S 1.41134 51 3PX 1.24241 52 3PY 1.15689 53 3PZ 1.23668 54 4S 0.52020 55 4PX 0.64113 56 4PY 0.43556 57 4PZ 0.56536 58 5D 0 0.00134 59 5D+1 0.00057 60 5D-1 0.00458 61 5D+2 0.00329 62 5D-2 0.00165 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271549 0.419513 0.385542 0.385542 2 Br 0.419513 6.775440 -0.019454 -0.019454 3 Cl 0.385542 -0.019454 16.844291 -0.019475 4 Cl 0.385542 -0.019454 -0.019475 16.844291 Mulliken charges: 1 1 Al 0.537854 2 Br -0.156044 3 Cl -0.190905 4 Cl -0.190905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537854 2 Br -0.156044 3 Cl -0.190905 4 Cl -0.190905 Electronic spatial extent (au): = 910.1135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1124 Tot= 0.1124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5834 YY= -56.7515 ZZ= -56.8304 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8050 YY= -2.3630 ZZ= -2.4420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1451 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8961 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2401 YYYY= -564.1501 ZZZZ= -739.3262 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6249 XXZZ= -135.5171 YYZZ= -220.8491 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088393827090D+02 E-N=-3.210440614230D+03 KE= 1.164928401193D+03 Symmetry A1 KE= 6.168583482195D+02 Symmetry A2 KE= 4.563135062674D+01 Symmetry B1 KE= 6.619384403935D+01 Symmetry B2 KE= 4.362448583074D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539787 137.061500 2 (A1)--O -101.539782 137.062122 3 (A1)--O -56.147911 79.224137 4 (B2)--O -9.473745 21.707925 5 (A1)--O -9.473728 21.709791 6 (B2)--O -7.233331 20.533707 7 (A1)--O -7.233307 20.537530 8 (B1)--O -7.229022 20.546165 9 (A2)--O -7.229005 20.548957 10 (B2)--O -7.228182 20.546727 11 (A1)--O -7.228177 20.547627 12 (A1)--O -4.238686 10.838656 13 (B1)--O -2.794217 9.821796 14 (A1)--O -2.790256 9.803756 15 (B2)--O -2.789771 9.802802 16 (A1)--O -0.844706 2.956590 17 (B2)--O -0.832983 3.127427 18 (A1)--O -0.781330 0.542704 19 (A1)--O -0.468059 1.897982 20 (B2)--O -0.407606 2.267355 21 (A1)--O -0.392792 1.349063 22 (B1)--O -0.369518 1.947085 23 (A1)--O -0.353085 1.959217 24 (A2)--O -0.351034 2.266718 25 (B2)--O -0.347300 2.051213 26 (B1)--O -0.327064 0.781876 27 (B2)--O -0.317244 1.023774 28 (A1)--V -0.071353 1.581685 29 (B1)--V -0.059438 1.180739 30 (B2)--V 0.047869 0.953267 31 (A1)--V 0.050857 0.994680 32 (A1)--V 0.089034 1.066116 33 (B1)--V 0.143905 0.918492 34 (A1)--V 0.164913 1.486207 35 (B2)--V 0.174154 1.650111 36 (B2)--V 0.332909 1.696971 37 (A1)--V 0.337410 1.770251 38 (A2)--V 0.362883 1.712072 39 (A1)--V 0.377481 1.223450 40 (B1)--V 0.379883 1.414378 41 (A2)--V 0.454700 2.384680 42 (A1)--V 0.459539 2.401805 43 (B2)--V 0.461480 2.148220 44 (B1)--V 0.484981 2.114126 45 (B2)--V 0.532580 2.124663 46 (A1)--V 0.550509 2.267575 47 (B1)--V 0.560705 1.676929 48 (A1)--V 0.596161 2.491943 49 (A1)--V 0.617239 2.283301 50 (B2)--V 0.620075 2.559730 51 (B2)--V 0.657821 2.883443 52 (A2)--V 0.847274 2.625325 53 (B2)--V 0.848859 2.628323 54 (B1)--V 0.849197 2.628969 55 (A1)--V 0.855621 2.627270 56 (B2)--V 0.897288 2.751221 57 (B1)--V 0.913317 2.679140 58 (A2)--V 0.950939 2.635621 59 (A1)--V 0.998342 2.738692 60 (A1)--V 1.199287 3.074834 61 (B2)--V 1.273444 3.217166 62 (A1)--V 19.061627 4.346028 Total kinetic energy from orbitals= 1.164928401193D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: fragment_opt_freq_2 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 -55.20146 2 Al 1 S Cor( 2S) 1.99990 -5.15038 3 Al 1 S Val( 3S) 0.63024 -0.21512 4 Al 1 S Ryd( 4S) 0.00018 0.11139 5 Al 1 px Cor( 2p) 1.99986 -2.79334 6 Al 1 px Val( 3p) 0.25640 -0.08585 7 Al 1 px Ryd( 4p) 0.00057 0.13803 8 Al 1 py Cor( 2p) 1.99996 -2.78569 9 Al 1 py Val( 3p) 0.31436 -0.00079 10 Al 1 py Ryd( 4p) 0.00456 0.15891 11 Al 1 pz Cor( 2p) 1.99996 -2.78667 12 Al 1 pz Val( 3p) 0.33851 0.03237 13 Al 1 pz Ryd( 4p) 0.00612 0.20766 14 Al 1 dxy Ryd( 3d) 0.00800 0.45700 15 Al 1 dxz Ryd( 3d) 0.00718 0.42661 16 Al 1 dyz Ryd( 3d) 0.01645 0.64327 17 Al 1 dx2y2 Ryd( 3d) 0.00662 0.58597 18 Al 1 dz2 Ryd( 3d) 0.01568 0.55139 19 Br 2 S Val( 4S) 1.91207 -0.72329 20 Br 2 S Ryd( 5S) 0.00006 18.78425 21 Br 2 px Val( 4p) 1.90443 -0.31529 22 Br 2 px Ryd( 5p) 0.00032 0.52804 23 Br 2 py Val( 4p) 1.94312 -0.31231 24 Br 2 py Ryd( 5p) 0.00016 0.55800 25 Br 2 pz Val( 4p) 1.64683 -0.33109 26 Br 2 pz Ryd( 5p) 0.00117 0.57230 27 Cl 3 S Cor( 1S) 2.00000 -100.82530 28 Cl 3 S Cor( 2S) 1.99979 -9.86647 29 Cl 3 S Val( 3S) 1.90376 -1.08134 30 Cl 3 S Ryd( 4S) 0.00040 0.61292 31 Cl 3 px Cor( 2p) 1.99999 -7.22530 32 Cl 3 px Val( 3p) 1.90943 -0.34645 33 Cl 3 px Ryd( 4p) 0.00051 0.47712 34 Cl 3 py Cor( 2p) 1.99995 -7.22791 35 Cl 3 py Val( 3p) 1.78217 -0.36678 36 Cl 3 py Ryd( 4p) 0.00114 0.48878 37 Cl 3 pz Cor( 2p) 1.99998 -7.22564 38 Cl 3 pz Val( 3p) 1.88766 -0.35119 39 Cl 3 pz Ryd( 4p) 0.00055 0.50608 40 Cl 3 dxy Ryd( 3d) 0.00126 0.85927 41 Cl 3 dxz Ryd( 3d) 0.00043 0.85201 42 Cl 3 dyz Ryd( 3d) 0.00329 0.94252 43 Cl 3 dx2y2 Ryd( 3d) 0.00232 0.91758 44 Cl 3 dz2 Ryd( 3d) 0.00101 0.86308 45 Cl 4 S Cor( 1S) 2.00000 -100.82530 46 Cl 4 S Cor( 2S) 1.99979 -9.86647 47 Cl 4 S Val( 3S) 1.90376 -1.08134 48 Cl 4 S Ryd( 4S) 0.00040 0.61292 49 Cl 4 px Cor( 2p) 1.99999 -7.22530 50 Cl 4 px Val( 3p) 1.90943 -0.34645 51 Cl 4 px Ryd( 4p) 0.00051 0.47712 52 Cl 4 py Cor( 2p) 1.99995 -7.22791 53 Cl 4 py Val( 3p) 1.78217 -0.36678 54 Cl 4 py Ryd( 4p) 0.00114 0.48878 55 Cl 4 pz Cor( 2p) 1.99998 -7.22564 56 Cl 4 pz Val( 3p) 1.88766 -0.35119 57 Cl 4 pz Ryd( 4p) 0.00055 0.50608 58 Cl 4 dxy Ryd( 3d) 0.00126 0.85927 59 Cl 4 dxz Ryd( 3d) 0.00043 0.85201 60 Cl 4 dyz Ryd( 3d) 0.00329 0.94252 61 Cl 4 dx2y2 Ryd( 3d) 0.00232 0.91758 62 Cl 4 dz2 Ryd( 3d) 0.00101 0.86308 [ 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 1.39545 9.99969 1.53951 0.06536 11.60455 Br 2 -0.40816 28.00000 7.40645 0.00171 35.40816 Cl 3 -0.49364 9.99971 7.48302 0.01092 17.49364 Cl 4 -0.49364 9.99971 7.48302 0.01092 17.49364 ======================================================================= * Total * 0.00000 57.99911 23.91199 0.08890 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.9970% of 30) Valence 23.91199 ( 99.6333% of 24) Natural Minimal Basis 81.91110 ( 99.8916% of 82) Natural Rydberg Basis 0.08890 ( 0.1084% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.91)3d( 0.05)4p( 0.01) Br 2 [core]4S( 1.91)4p( 5.49) Cl 3 [core]3S( 1.90)3p( 5.58)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.58)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.45256 0.54744 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 23.45346 ( 97.723% of 24) ================== ============================ Total Lewis 81.45256 ( 99.332% of 82) ----------------------------------------------------- Valence non-Lewis 0.47939 ( 0.585% of 82) Rydberg non-Lewis 0.06804 ( 0.083% of 82) ================== ============================ Total non-Lewis 0.54744 ( 0.668% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97422) BD ( 1)Al 1 -Br 2 ( 20.96%) 0.4578*Al 1 s( 33.01%)p 1.94( 64.15%)d 0.09( 2.85%) 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 2 s( 17.70%)p 4.65( 82.30%) -0.4207 0.0032 0.0000 0.0000 0.0000 0.0000 0.9068 0.0269 2. (1.98043) BD ( 1)Al 1 -Cl 3 ( 17.34%) 0.4164*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 0.0757 0.0488 ( 82.66%) 0.9092*Cl 3 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 -0.4956 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 -0.4373 0.0137 0.0000 0.0000 0.0405 0.0338 0.0071 3. (1.98043) BD ( 1)Al 1 -Cl 4 ( 17.34%) 0.4164*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 -0.0757 -0.0488 ( 82.66%) 0.9092*Cl 4 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 0.4956 0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 0.4373 -0.0137 0.0000 0.0000 0.0405 -0.0338 -0.0071 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 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 10. (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 11. (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 12. (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 13. (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 14. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 2)Cl 4 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 4 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 4 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 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.25689) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 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 -0.0001 0.0000 0.0000 0.0000 20. (1.98468) LP ( 1)Br 2 s( 82.30%)p 0.22( 17.70%) 0.9072 0.0013 0.0000 0.0000 0.0000 0.0000 0.4208 0.0017 21. (1.94326) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 22. (1.90470) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0120 0.0000 0.0000 0.0000 0.0000 23. (1.98706) LP ( 1)Cl 3 s( 75.41%)p 0.33( 24.58%)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 -0.2430 0.0044 0.0000 0.0000 0.0090 0.0083 0.0014 24. (1.94434) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5009 -0.0050 0.0000 -0.8650 -0.0089 0.0000 0.0000 0.0135 -0.0120 -0.0206 25. (1.91147) 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 -0.0256 0.0148 0.0000 0.0000 0.0000 26. (1.98706) LP ( 1)Cl 4 s( 75.41%)p 0.33( 24.58%)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 -0.2430 0.0044 0.0000 0.0000 -0.0090 0.0083 0.0014 27. (1.94434) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 0.5009 0.0050 0.0000 -0.8650 -0.0089 0.0000 0.0000 -0.0135 -0.0120 -0.0206 28. (1.91147) LP ( 3)Cl 4 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 0.0256 0.0148 0.0000 0.0000 0.0000 29. (0.02346) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.29%)d 4.18( 80.71%) 0.0000 0.0000 0.0029 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2105 0.3855 0.0000 0.0000 0.0000 -0.4498 -0.7776 30. (0.02166) RY*( 2)Al 1 s( 0.00%)p 1.00( 18.79%)d 4.32( 81.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1988 0.3852 0.0000 0.0000 0.0000 0.0000 0.0000 0.9011 0.0000 0.0000 31. (0.00800) 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 -0.0041 0.0971 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( 0.58%)p99.99( 84.22%)d26.26( 15.20%) 0.0000 0.0000 0.0020 0.0761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9176 0.0000 0.0000 0.0000 0.1900 0.3404 34. (0.00223) RY*( 6)Al 1 s( 0.00%)p 1.00( 84.88%)d 0.18( 15.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3888 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 94.63%)p 0.00( 0.44%)d 0.05( 4.93%) 36. (0.00004) RY*( 8)Al 1 s( 5.26%)p 0.01( 0.04%)d18.00( 94.70%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 38. (0.00008) RY*( 1)Br 2 s( 36.80%)p 1.72( 63.20%) 39. (0.00005) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 41. (0.00001) RY*( 4)Br 2 s( 63.20%)p 0.58( 36.80%) 42. (0.00044) RY*( 1)Cl 3 s( 72.31%)p 0.29( 21.19%)d 0.09( 6.50%) 0.0000 0.0000 -0.0006 0.8503 0.0000 0.0000 0.0000 0.0000 0.0037 -0.3913 0.0000 0.0004 0.2423 0.0000 0.0000 -0.1737 -0.0837 -0.1668 43. (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 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2753 -0.1959 0.0000 0.0000 0.0000 44. (0.00015) RY*( 3)Cl 3 s( 0.05%)p37.14( 1.75%)d99.99( 98.20%) 0.0000 0.0000 -0.0006 0.0217 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.1251 0.0000 -0.0233 -0.0344 0.0000 0.0000 -0.5473 0.3832 0.7318 45. (0.00006) RY*( 4)Cl 3 s( 0.33%)p73.93( 24.42%)d99.99( 75.25%) 46. (0.00004) RY*( 5)Cl 3 s( 0.20%)p99.99( 97.52%)d11.37( 2.28%) 47. (0.00001) RY*( 6)Cl 3 s( 0.00%)p 1.00( 3.55%)d27.18( 96.45%) 48. (0.00000) RY*( 7)Cl 3 s( 18.16%)p 0.99( 18.04%)d 3.51( 63.79%) 49. (0.00001) RY*( 8)Cl 3 s( 8.97%)p 4.17( 37.42%)d 5.97( 53.61%) 50. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 7.95%)d11.57( 92.05%) 51. (0.00044) RY*( 1)Cl 4 s( 72.31%)p 0.29( 21.19%)d 0.09( 6.50%) 0.0000 0.0000 -0.0006 0.8503 0.0000 0.0000 0.0000 0.0000 -0.0037 0.3913 0.0000 0.0004 0.2423 0.0000 0.0000 0.1737 -0.0837 -0.1668 52. (0.00016) RY*( 2)Cl 4 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 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2753 -0.1959 0.0000 0.0000 0.0000 53. (0.00015) RY*( 3)Cl 4 s( 0.05%)p37.14( 1.75%)d99.99( 98.20%) 0.0000 0.0000 -0.0006 0.0217 0.0000 0.0000 0.0000 0.0000 0.0119 0.1251 0.0000 -0.0233 -0.0344 0.0000 0.0000 0.5473 0.3832 0.7318 54. (0.00006) RY*( 4)Cl 4 s( 0.33%)p73.93( 24.42%)d99.99( 75.25%) 55. (0.00004) RY*( 5)Cl 4 s( 0.20%)p99.99( 97.52%)d11.37( 2.28%) 56. (0.00001) RY*( 6)Cl 4 s( 0.00%)p 1.00( 3.55%)d27.18( 96.45%) 57. (0.00000) RY*( 7)Cl 4 s( 18.16%)p 0.99( 18.04%)d 3.51( 63.79%) 58. (0.00001) RY*( 8)Cl 4 s( 8.97%)p 4.17( 37.42%)d 5.97( 53.61%) 59. (0.00000) RY*( 9)Cl 4 s( 0.00%)p 1.00( 7.95%)d11.57( 92.05%) 60. (0.07140) BD*( 1)Al 1 -Br 2 ( 79.04%) 0.8890*Al 1 s( 33.01%)p 1.94( 64.15%)d 0.09( 2.85%) 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%) -0.4578*Br 2 s( 17.70%)p 4.65( 82.30%) -0.4207 0.0032 0.0000 0.0000 0.0000 0.0000 0.9068 0.0269 61. (0.07555) BD*( 1)Al 1 -Cl 3 ( 82.66%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 0.0757 0.0488 ( 17.34%) -0.4164*Cl 3 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 -0.4956 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 -0.4373 0.0137 0.0000 0.0000 0.0405 0.0338 0.0071 62. (0.07555) BD*( 1)Al 1 -Cl 4 ( 82.66%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 -0.0757 -0.0488 ( 17.34%) -0.4164*Cl 4 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 0.4956 0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 0.4373 -0.0137 0.0000 0.0000 0.0405 -0.0338 -0.0071 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)Br 2 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 149.9 270.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Cl 4 -- -- 149.9 90.0 -- -- -- -- 28. LP ( 3)Cl 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 -Br 2 / 61. BD*( 1)Al 1 -Cl 3 3.27 0.66 0.042 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Al 1 -Cl 4 3.27 0.66 0.042 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 -Br 2 1.80 0.78 0.034 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Cl 4 1.83 0.81 0.035 3. BD ( 1)Al 1 -Cl 4 / 30. RY*( 2)Al 1 0.73 1.22 0.027 3. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 2 1.80 0.78 0.034 3. BD ( 1)Al 1 -Cl 4 / 61. BD*( 1)Al 1 -Cl 3 1.83 0.81 0.035 6. CR ( 3)Al 1 / 19. LP*( 1)Al 1 0.52 2.70 0.036 10. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.19 10.40 0.100 10. CR ( 2)Cl 3 / 34. RY*( 6)Al 1 0.54 10.07 0.066 15. CR ( 2)Cl 4 / 30. RY*( 2)Al 1 1.19 10.40 0.100 15. CR ( 2)Cl 4 / 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)Br 2 / 29. RY*( 1)Al 1 1.23 1.18 0.034 20. LP ( 1)Br 2 / 33. RY*( 5)Al 1 1.04 0.89 0.027 20. LP ( 1)Br 2 / 38. RY*( 1)Br 2 0.61 9.03 0.066 20. LP ( 1)Br 2 / 41. RY*( 4)Br 2 0.62 11.62 0.076 20. LP ( 1)Br 2 / 61. BD*( 1)Al 1 -Cl 3 0.63 0.77 0.020 20. LP ( 1)Br 2 / 62. BD*( 1)Al 1 -Cl 4 0.63 0.77 0.020 21. LP ( 2)Br 2 / 30. RY*( 2)Al 1 1.67 0.84 0.034 21. LP ( 2)Br 2 / 61. BD*( 1)Al 1 -Cl 3 5.01 0.43 0.042 21. LP ( 2)Br 2 / 62. BD*( 1)Al 1 -Cl 4 5.01 0.43 0.042 22. LP ( 3)Br 2 / 19. LP*( 1)Al 1 17.07 0.23 0.058 22. LP ( 3)Br 2 / 32. RY*( 4)Al 1 1.81 0.74 0.033 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 -Br 2 0.87 1.00 0.027 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 0.78 1.03 0.026 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 0.57 0.87 0.020 24. LP ( 2)Cl 3 / 38. RY*( 1)Br 2 0.63 8.73 0.067 24. LP ( 2)Cl 3 / 41. RY*( 4)Br 2 0.61 11.31 0.075 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Br 2 5.97 0.44 0.046 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 5.58 0.46 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 1.97 0.80 0.036 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 0.77 0.77 0.022 26. LP ( 1)Cl 4 / 29. RY*( 1)Al 1 0.52 1.44 0.025 26. LP ( 1)Cl 4 / 30. RY*( 2)Al 1 1.07 1.44 0.035 26. LP ( 1)Cl 4 / 34. RY*( 6)Al 1 0.71 1.11 0.025 26. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 2 0.87 1.00 0.027 26. LP ( 1)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 0.78 1.03 0.026 27. LP ( 2)Cl 4 / 29. RY*( 1)Al 1 2.78 0.87 0.044 27. LP ( 2)Cl 4 / 30. RY*( 2)Al 1 0.57 0.87 0.020 27. LP ( 2)Cl 4 / 38. RY*( 1)Br 2 0.63 8.73 0.067 27. LP ( 2)Cl 4 / 41. RY*( 4)Br 2 0.61 11.31 0.075 27. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 2 5.97 0.44 0.046 27. LP ( 2)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 5.58 0.46 0.046 28. LP ( 3)Cl 4 / 19. LP*( 1)Al 1 17.90 0.26 0.063 28. LP ( 3)Cl 4 / 31. RY*( 3)Al 1 1.97 0.80 0.036 28. LP ( 3)Cl 4 / 32. RY*( 4)Al 1 0.77 0.77 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.97422 -0.53717 61(g),62(g) 2. BD ( 1)Al 1 -Cl 3 1.98043 -0.68580 62(g),60(g),30(g) 3. BD ( 1)Al 1 -Cl 4 1.98043 -0.68580 61(g),60(g),30(g) 4. CR ( 1)Al 1 2.00000 -55.20146 5. CR ( 2)Al 1 1.99990 -5.15038 6. CR ( 3)Al 1 1.99986 -2.79334 19(g) 7. CR ( 4)Al 1 1.99996 -2.78569 8. CR ( 5)Al 1 1.99996 -2.78667 9. CR ( 1)Cl 3 2.00000 -100.82533 10. CR ( 2)Cl 3 1.99979 -9.86732 30(v),34(v) 11. CR ( 3)Cl 3 1.99999 -7.22527 12. CR ( 4)Cl 3 1.99995 -7.22790 13. CR ( 5)Cl 3 1.99998 -7.22564 14. CR ( 1)Cl 4 2.00000 -100.82533 15. CR ( 2)Cl 4 1.99979 -9.86732 30(v),34(v) 16. CR ( 3)Cl 4 1.99999 -7.22527 17. CR ( 4)Cl 4 1.99995 -7.22790 18. CR ( 5)Cl 4 1.99998 -7.22564 19. LP*( 1)Al 1 0.25689 -0.08892 37(g) 20. LP ( 1)Br 2 1.98468 -0.64798 29(v),33(v),61(v),62(v) 41(g),38(g) 21. LP ( 2)Br 2 1.94326 -0.31240 61(v),62(v),30(v) 22. LP ( 3)Br 2 1.90470 -0.31543 19(v),32(v) 23. LP ( 1)Cl 3 1.98706 -0.90784 30(v),60(v),62(v),34(v) 29(v) 24. LP ( 2)Cl 3 1.94434 -0.34331 60(v),62(v),29(v),38(r) 41(r),30(v) 25. LP ( 3)Cl 3 1.91147 -0.34670 19(v),31(v),32(v) 26. LP ( 1)Cl 4 1.98706 -0.90784 30(v),60(v),61(v),34(v) 29(v) 27. LP ( 2)Cl 4 1.94434 -0.34331 60(v),61(v),29(v),38(r) 41(r),30(v) 28. LP ( 3)Cl 4 1.91147 -0.34670 19(v),31(v),32(v) 29. RY*( 1)Al 1 0.02346 0.52744 30. RY*( 2)Al 1 0.02166 0.53157 31. RY*( 3)Al 1 0.00800 0.45700 32. RY*( 4)Al 1 0.00725 0.42453 33. RY*( 5)Al 1 0.00342 0.24164 34. RY*( 6)Al 1 0.00223 0.20616 35. RY*( 7)Al 1 0.00010 0.12310 36. RY*( 8)Al 1 0.00004 0.52535 37. RY*( 9)Al 1 0.00001 0.14319 38. RY*( 1)Br 2 0.00008 8.38676 39. RY*( 2)Br 2 0.00005 0.52819 40. RY*( 3)Br 2 0.00001 0.55809 41. RY*( 4)Br 2 0.00001 10.96929 42. RY*( 1)Cl 3 0.00044 0.75913 43. RY*( 2)Cl 3 0.00016 0.49245 44. RY*( 3)Cl 3 0.00015 0.85618 45. RY*( 4)Cl 3 0.00006 0.74828 46. RY*( 5)Cl 3 0.00004 0.52789 47. RY*( 6)Cl 3 0.00001 0.84569 48. RY*( 7)Cl 3 0.00000 0.73042 49. RY*( 8)Cl 3 0.00001 0.70650 50. RY*( 9)Cl 3 0.00000 0.85047 51. RY*( 1)Cl 4 0.00044 0.75913 52. RY*( 2)Cl 4 0.00016 0.49245 53. RY*( 3)Cl 4 0.00015 0.85618 54. RY*( 4)Cl 4 0.00006 0.74828 55. RY*( 5)Cl 4 0.00004 0.52789 56. RY*( 6)Cl 4 0.00001 0.84569 57. RY*( 7)Cl 4 0.00000 0.73042 58. RY*( 8)Cl 4 0.00001 0.70650 59. RY*( 9)Cl 4 0.00000 0.85047 60. BD*( 1)Al 1 -Br 2 0.07140 0.09312 61. BD*( 1)Al 1 -Cl 3 0.07555 0.12005 62. BD*( 1)Al 1 -Cl 4 0.07555 0.12005 ------------------------------- Total Lewis 81.45256 ( 99.3324%) Valence non-Lewis 0.47939 ( 0.5846%) Rydberg non-Lewis 0.06804 ( 0.0830%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|Gen|Al1Br1Cl2|MG4417|14 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput pseudo=read||fragment_opt_freq_2||0,1|Al,0.,0.,-0.5456600242|Br,0 .,0.,1.7234599735|Cl,0.,1.8082467306,-1.5913214747|Cl,0.,-1.8082467306 ,-1.5913214747||Version=EM64W-G09RevD.01|State=1-A1|HF=-1176.190137|RM SD=5.480e-009|RMSF=2.050e-005|Dipole=0.,0.,-0.0442207|Quadrupole=3.572 4325,-1.7568677,-1.8155648,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:49:20 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" ------------------- fragment_opt_freq_2 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-0.5456600242 Br,0,0.,0.,1.7234599735 Cl,0,0.,1.8082467306,-1.5913214747 Cl,0,0.,-1.8082467306,-1.5913214747 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2691 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0888 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0888 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0397 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0397 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9207 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.545660 2 35 0 0.000000 0.000000 1.723460 3 17 0 0.000000 1.808247 -1.591321 4 17 0 0.000000 -1.808247 -1.591321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.269120 0.000000 3 Cl 2.088819 3.775915 0.000000 4 Cl 2.088819 3.775915 3.616493 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 -0.534960 2 35 0 0.000000 0.000000 1.734160 3 17 0 0.000000 1.808247 -1.580621 4 17 0 0.000000 -1.808247 -1.580621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2099907 1.2062095 0.7803149 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 I norganic\Project\Gau-2988.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 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 **** 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 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 **** 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 208.8393827090 Hartrees. Warning! Br atom 2 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= 1324. 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Gau-2988.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Keep R1 ints in memory in symmetry-blocked form, NReq=2831398. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1176.19013696 A.U. after 1 cycles NFock= 1 Conv=0.16D-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= 1324. 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=2799180. 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= 6.21D+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 7.17D-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= 5.03D-06 7.25D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.44D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.11D-11 1.45D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.59D-14 5.30D-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 51.21 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. 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0.00123 44 5D-2 0.00000 0.00000 0.00000 0.00095 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16363 46 2S 0.00000 0.00000 0.00000 0.00000 -0.16757 47 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 3S 0.00000 0.00000 0.00000 0.00000 0.00107 51 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4S 0.00000 0.00000 -0.00001 0.00000 0.00262 55 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 2.40716 47 2PX 0.00000 2.11575 48 2PY 0.00000 0.00000 2.10201 49 2PZ 0.00000 0.00000 0.00000 2.11425 50 3S -0.16709 0.00000 0.00000 0.00000 1.15652 51 3PX 0.00000 -0.10731 0.00000 0.00000 0.00000 52 3PY 0.00000 0.00000 -0.09521 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 -0.10612 0.00000 54 4S -0.07613 0.00000 0.00000 0.00000 0.40394 55 4PX 0.00000 -0.01611 0.00000 0.00000 0.00000 56 4PY 0.00000 0.00000 -0.01137 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.00000 -0.01464 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3PX 0.98808 52 3PY 0.00000 0.89117 53 3PZ 0.00000 0.00000 0.98081 54 4S 0.00000 0.00000 0.00000 0.23945 55 4PX 0.33129 0.00000 0.00000 0.00000 0.28716 56 4PY 0.00000 0.22481 0.00000 0.00000 0.00000 57 4PZ 0.00000 0.00000 0.29807 0.00000 0.00000 58 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PY 0.15354 57 4PZ 0.00000 0.23934 58 5D 0 0.00000 0.00000 0.00070 59 5D+1 0.00000 0.00000 0.00000 0.00032 60 5D-1 0.00000 0.00000 0.00000 0.00000 0.00173 61 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 5D+2 0.00123 62 5D-2 0.00000 0.00095 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 0.84389 7 3PX 0.22837 8 3PY 0.49787 9 3PZ 0.51000 10 4S -0.00867 11 4PX 0.08107 12 4PY 0.03925 13 4PZ 0.00685 14 5D 0 0.08398 15 5D+1 0.03479 16 5D-1 0.10240 17 5D+2 0.04332 18 5D-2 0.04013 19 2 Br 1S 0.48111 20 2S 1.47755 21 3PX 0.95312 22 3PY 0.98709 23 3PZ 0.82239 24 4PX 0.92103 25 4PY 0.91340 26 4PZ 0.60035 27 3 Cl 1S 1.99966 28 2S 1.99695 29 2PX 1.99156 30 2PY 1.99040 31 2PZ 1.99133 32 3S 1.41134 33 3PX 1.24241 34 3PY 1.15689 35 3PZ 1.23668 36 4S 0.52020 37 4PX 0.64113 38 4PY 0.43556 39 4PZ 0.56536 40 5D 0 0.00134 41 5D+1 0.00057 42 5D-1 0.00458 43 5D+2 0.00329 44 5D-2 0.00165 45 4 Cl 1S 1.99966 46 2S 1.99695 47 2PX 1.99156 48 2PY 1.99040 49 2PZ 1.99133 50 3S 1.41134 51 3PX 1.24241 52 3PY 1.15689 53 3PZ 1.23668 54 4S 0.52020 55 4PX 0.64113 56 4PY 0.43556 57 4PZ 0.56536 58 5D 0 0.00134 59 5D+1 0.00057 60 5D-1 0.00458 61 5D+2 0.00329 62 5D-2 0.00165 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271549 0.419513 0.385542 0.385542 2 Br 0.419513 6.775440 -0.019454 -0.019454 3 Cl 0.385542 -0.019454 16.844291 -0.019475 4 Cl 0.385542 -0.019454 -0.019475 16.844291 Mulliken charges: 1 1 Al 0.537854 2 Br -0.156044 3 Cl -0.190905 4 Cl -0.190905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.537854 2 Br -0.156044 3 Cl -0.190905 4 Cl -0.190905 APT charges: 1 1 Al 1.647458 2 Br -0.507338 3 Cl -0.570060 4 Cl -0.570060 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647458 2 Br -0.507338 3 Cl -0.570060 4 Cl -0.570060 Electronic spatial extent (au): = 910.1135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1124 Tot= 0.1124 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5834 YY= -56.7515 ZZ= -56.8304 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8050 YY= -2.3630 ZZ= -2.4420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1451 XYY= 0.0000 XXY= 0.0000 XXZ= 17.8961 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2401 YYYY= -564.1501 ZZZZ= -739.3262 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.6249 XXZZ= -135.5171 YYZZ= -220.8491 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088393827090D+02 E-N=-3.210440614589D+03 KE= 1.164928401234D+03 Symmetry A1 KE= 6.168583482613D+02 Symmetry A2 KE= 4.563135064151D+01 Symmetry B1 KE= 6.619384402280D+01 Symmetry B2 KE= 4.362448583080D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -101.539787 137.061500 2 (A1)--O -101.539782 137.062122 3 (A1)--O -56.147911 79.224137 4 (B2)--O -9.473745 21.707925 5 (A1)--O -9.473728 21.709791 6 (B2)--O -7.233331 20.533707 7 (A1)--O -7.233307 20.537530 8 (B1)--O -7.229022 20.546165 9 (A2)--O -7.229005 20.548957 10 (B2)--O -7.228182 20.546727 11 (A1)--O -7.228177 20.547626 12 (A1)--O -4.238686 10.838656 13 (B1)--O -2.794217 9.821796 14 (A1)--O -2.790256 9.803756 15 (B2)--O -2.789771 9.802802 16 (A1)--O -0.844706 2.956590 17 (B2)--O -0.832983 3.127427 18 (A1)--O -0.781330 0.542704 19 (A1)--O -0.468059 1.897983 20 (B2)--O -0.407606 2.267355 21 (A1)--O -0.392792 1.349063 22 (B1)--O -0.369518 1.947085 23 (A1)--O -0.353085 1.959217 24 (A2)--O -0.351034 2.266718 25 (B2)--O -0.347300 2.051214 26 (B1)--O -0.327064 0.781876 27 (B2)--O -0.317243 1.023773 28 (A1)--V -0.071353 1.581685 29 (B1)--V -0.059438 1.180739 30 (B2)--V 0.047869 0.953267 31 (A1)--V 0.050857 0.994680 32 (A1)--V 0.089034 1.066116 33 (B1)--V 0.143905 0.918492 34 (A1)--V 0.164913 1.486207 35 (B2)--V 0.174154 1.650111 36 (B2)--V 0.332909 1.696972 37 (A1)--V 0.337410 1.770251 38 (A2)--V 0.362883 1.712072 39 (A1)--V 0.377481 1.223450 40 (B1)--V 0.379883 1.414379 41 (A2)--V 0.454700 2.384680 42 (A1)--V 0.459539 2.401805 43 (B2)--V 0.461480 2.148221 44 (B1)--V 0.484981 2.114126 45 (B2)--V 0.532580 2.124662 46 (A1)--V 0.550509 2.267576 47 (B1)--V 0.560705 1.676928 48 (A1)--V 0.596161 2.491943 49 (A1)--V 0.617239 2.283301 50 (B2)--V 0.620075 2.559730 51 (B2)--V 0.657821 2.883443 52 (A2)--V 0.847274 2.625325 53 (B2)--V 0.848858 2.628323 54 (B1)--V 0.849197 2.628969 55 (A1)--V 0.855621 2.627270 56 (B2)--V 0.897288 2.751221 57 (B1)--V 0.913317 2.679140 58 (A2)--V 0.950939 2.635621 59 (A1)--V 0.998342 2.738692 60 (A1)--V 1.199287 3.074834 61 (B2)--V 1.273444 3.217166 62 (A1)--V 19.061627 4.346028 Total kinetic energy from orbitals= 1.164928401234D+03 Exact polarizability: 32.506 0.000 55.400 0.000 0.000 65.729 Approx polarizability: 42.122 0.000 74.837 0.000 0.000 91.702 ******************************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: fragment_opt_freq_2 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 -55.20146 2 Al 1 S Cor( 2S) 1.99990 -5.15038 3 Al 1 S Val( 3S) 0.63024 -0.21512 4 Al 1 S Ryd( 4S) 0.00018 0.11139 5 Al 1 px Cor( 2p) 1.99986 -2.79334 6 Al 1 px Val( 3p) 0.25640 -0.08585 7 Al 1 px Ryd( 4p) 0.00057 0.13803 8 Al 1 py Cor( 2p) 1.99996 -2.78569 9 Al 1 py Val( 3p) 0.31436 -0.00079 10 Al 1 py Ryd( 4p) 0.00456 0.15891 11 Al 1 pz Cor( 2p) 1.99996 -2.78667 12 Al 1 pz Val( 3p) 0.33851 0.03237 13 Al 1 pz Ryd( 4p) 0.00612 0.20766 14 Al 1 dxy Ryd( 3d) 0.00800 0.45700 15 Al 1 dxz Ryd( 3d) 0.00718 0.42661 16 Al 1 dyz Ryd( 3d) 0.01645 0.64327 17 Al 1 dx2y2 Ryd( 3d) 0.00662 0.58597 18 Al 1 dz2 Ryd( 3d) 0.01568 0.55139 19 Br 2 S Val( 4S) 1.91207 -0.72329 20 Br 2 S Ryd( 5S) 0.00006 18.78425 21 Br 2 px Val( 4p) 1.90443 -0.31529 22 Br 2 px Ryd( 5p) 0.00032 0.52804 23 Br 2 py Val( 4p) 1.94312 -0.31231 24 Br 2 py Ryd( 5p) 0.00016 0.55800 25 Br 2 pz Val( 4p) 1.64683 -0.33109 26 Br 2 pz Ryd( 5p) 0.00117 0.57230 27 Cl 3 S Cor( 1S) 2.00000 -100.82530 28 Cl 3 S Cor( 2S) 1.99979 -9.86647 29 Cl 3 S Val( 3S) 1.90376 -1.08134 30 Cl 3 S Ryd( 4S) 0.00040 0.61292 31 Cl 3 px Cor( 2p) 1.99999 -7.22530 32 Cl 3 px Val( 3p) 1.90943 -0.34645 33 Cl 3 px Ryd( 4p) 0.00051 0.47712 34 Cl 3 py Cor( 2p) 1.99995 -7.22791 35 Cl 3 py Val( 3p) 1.78217 -0.36678 36 Cl 3 py Ryd( 4p) 0.00114 0.48878 37 Cl 3 pz Cor( 2p) 1.99998 -7.22564 38 Cl 3 pz Val( 3p) 1.88766 -0.35119 39 Cl 3 pz Ryd( 4p) 0.00055 0.50608 40 Cl 3 dxy Ryd( 3d) 0.00126 0.85927 41 Cl 3 dxz Ryd( 3d) 0.00043 0.85201 42 Cl 3 dyz Ryd( 3d) 0.00329 0.94252 43 Cl 3 dx2y2 Ryd( 3d) 0.00232 0.91758 44 Cl 3 dz2 Ryd( 3d) 0.00101 0.86308 45 Cl 4 S Cor( 1S) 2.00000 -100.82530 46 Cl 4 S Cor( 2S) 1.99979 -9.86647 47 Cl 4 S Val( 3S) 1.90376 -1.08134 48 Cl 4 S Ryd( 4S) 0.00040 0.61292 49 Cl 4 px Cor( 2p) 1.99999 -7.22530 50 Cl 4 px Val( 3p) 1.90943 -0.34645 51 Cl 4 px Ryd( 4p) 0.00051 0.47712 52 Cl 4 py Cor( 2p) 1.99995 -7.22791 53 Cl 4 py Val( 3p) 1.78217 -0.36678 54 Cl 4 py Ryd( 4p) 0.00114 0.48878 55 Cl 4 pz Cor( 2p) 1.99998 -7.22564 56 Cl 4 pz Val( 3p) 1.88766 -0.35119 57 Cl 4 pz Ryd( 4p) 0.00055 0.50608 58 Cl 4 dxy Ryd( 3d) 0.00126 0.85927 59 Cl 4 dxz Ryd( 3d) 0.00043 0.85201 60 Cl 4 dyz Ryd( 3d) 0.00329 0.94252 61 Cl 4 dx2y2 Ryd( 3d) 0.00232 0.91758 62 Cl 4 dz2 Ryd( 3d) 0.00101 0.86308 [ 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 1.39545 9.99969 1.53951 0.06536 11.60455 Br 2 -0.40816 28.00000 7.40645 0.00171 35.40816 Cl 3 -0.49364 9.99971 7.48302 0.01092 17.49364 Cl 4 -0.49364 9.99971 7.48302 0.01092 17.49364 ======================================================================= * Total * 0.00000 57.99911 23.91199 0.08890 82.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 29.99911 ( 99.9970% of 30) Valence 23.91199 ( 99.6333% of 24) Natural Minimal Basis 81.91110 ( 99.8916% of 82) Natural Rydberg Basis 0.08890 ( 0.1084% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.91)3d( 0.05)4p( 0.01) Br 2 [core]4S( 1.91)4p( 5.49) Cl 3 [core]3S( 1.90)3p( 5.58)3d( 0.01) Cl 4 [core]3S( 1.90)3p( 5.58)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.45256 0.54744 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 23.45346 ( 97.723% of 24) ================== ============================ Total Lewis 81.45256 ( 99.332% of 82) ----------------------------------------------------- Valence non-Lewis 0.47939 ( 0.585% of 82) Rydberg non-Lewis 0.06804 ( 0.083% of 82) ================== ============================ Total non-Lewis 0.54744 ( 0.668% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97422) BD ( 1)Al 1 -Br 2 ( 20.96%) 0.4578*Al 1 s( 33.01%)p 1.94( 64.15%)d 0.09( 2.85%) 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 2 s( 17.70%)p 4.65( 82.30%) -0.4207 0.0032 0.0000 0.0000 0.0000 0.0000 0.9068 0.0269 2. (1.98043) BD ( 1)Al 1 -Cl 3 ( 17.34%) 0.4164*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 0.0757 0.0488 ( 82.66%) 0.9092*Cl 3 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 -0.4956 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 -0.4373 0.0137 0.0000 0.0000 0.0405 0.0338 0.0071 3. (1.98043) BD ( 1)Al 1 -Cl 4 ( 17.34%) 0.4164*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 -0.0757 -0.0488 ( 82.66%) 0.9092*Cl 4 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 0.4956 0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 0.4373 -0.0137 0.0000 0.0000 0.0405 -0.0338 -0.0071 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 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 10. (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 11. (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 12. (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 13. (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 14. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 2)Cl 4 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 4 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 4 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 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.25689) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 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 -0.0001 0.0000 0.0000 0.0000 20. (1.98468) LP ( 1)Br 2 s( 82.30%)p 0.22( 17.70%) 0.9072 0.0013 0.0000 0.0000 0.0000 0.0000 0.4208 0.0017 21. (1.94326) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 22. (1.90470) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0120 0.0000 0.0000 0.0000 0.0000 23. (1.98706) LP ( 1)Cl 3 s( 75.41%)p 0.33( 24.58%)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 -0.2430 0.0044 0.0000 0.0000 0.0090 0.0083 0.0014 24. (1.94434) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 -0.5009 -0.0050 0.0000 -0.8650 -0.0089 0.0000 0.0000 0.0135 -0.0120 -0.0206 25. (1.91147) 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 -0.0256 0.0148 0.0000 0.0000 0.0000 26. (1.98706) LP ( 1)Cl 4 s( 75.41%)p 0.33( 24.58%)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 -0.2430 0.0044 0.0000 0.0000 -0.0090 0.0083 0.0014 27. (1.94434) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0072 0.0003 0.0000 0.0000 0.0000 0.0000 0.5009 0.0050 0.0000 -0.8650 -0.0089 0.0000 0.0000 -0.0135 -0.0120 -0.0206 28. (1.91147) LP ( 3)Cl 4 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 0.0256 0.0148 0.0000 0.0000 0.0000 29. (0.02346) RY*( 1)Al 1 s( 0.00%)p 1.00( 19.29%)d 4.18( 80.71%) 0.0000 0.0000 0.0029 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2105 0.3855 0.0000 0.0000 0.0000 -0.4498 -0.7776 30. (0.02166) RY*( 2)Al 1 s( 0.00%)p 1.00( 18.79%)d 4.32( 81.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1988 0.3852 0.0000 0.0000 0.0000 0.0000 0.0000 0.9011 0.0000 0.0000 31. (0.00800) 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 -0.0041 0.0971 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( 0.58%)p99.99( 84.22%)d26.26( 15.20%) 0.0000 0.0000 0.0020 0.0761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.9176 0.0000 0.0000 0.0000 0.1900 0.3404 34. (0.00223) RY*( 6)Al 1 s( 0.00%)p 1.00( 84.88%)d 0.18( 15.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0222 0.9210 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3888 0.0000 0.0000 35. (0.00010) RY*( 7)Al 1 s( 94.63%)p 0.00( 0.44%)d 0.05( 4.93%) 36. (0.00004) RY*( 8)Al 1 s( 5.26%)p 0.01( 0.04%)d18.00( 94.70%) 37. (0.00001) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 38. (0.00008) RY*( 1)Br 2 s( 36.80%)p 1.72( 63.20%) 39. (0.00005) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 41. (0.00001) RY*( 4)Br 2 s( 63.20%)p 0.58( 36.80%) 42. (0.00044) RY*( 1)Cl 3 s( 72.31%)p 0.29( 21.19%)d 0.09( 6.50%) 0.0000 0.0000 -0.0006 0.8503 0.0000 0.0000 0.0000 0.0000 0.0037 -0.3913 0.0000 0.0004 0.2423 0.0000 0.0000 -0.1737 -0.0837 -0.1668 43. (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 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2753 -0.1959 0.0000 0.0000 0.0000 44. (0.00015) RY*( 3)Cl 3 s( 0.05%)p37.14( 1.75%)d99.99( 98.20%) 0.0000 0.0000 -0.0006 0.0217 0.0000 0.0000 0.0000 0.0000 -0.0119 -0.1251 0.0000 -0.0233 -0.0344 0.0000 0.0000 -0.5473 0.3832 0.7318 45. (0.00006) RY*( 4)Cl 3 s( 0.33%)p73.93( 24.42%)d99.99( 75.25%) 46. (0.00004) RY*( 5)Cl 3 s( 0.20%)p99.99( 97.52%)d11.37( 2.28%) 47. (0.00001) RY*( 6)Cl 3 s( 0.00%)p 1.00( 3.55%)d27.18( 96.45%) 48. (0.00000) RY*( 7)Cl 3 s( 18.16%)p 0.99( 18.04%)d 3.51( 63.79%) 49. (0.00001) RY*( 8)Cl 3 s( 8.97%)p 4.17( 37.42%)d 5.97( 53.61%) 50. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 1.00( 7.95%)d11.57( 92.05%) 51. (0.00044) RY*( 1)Cl 4 s( 72.31%)p 0.29( 21.19%)d 0.09( 6.50%) 0.0000 0.0000 -0.0006 0.8503 0.0000 0.0000 0.0000 0.0000 -0.0037 0.3913 0.0000 0.0004 0.2423 0.0000 0.0000 0.1737 -0.0837 -0.1668 52. (0.00016) RY*( 2)Cl 4 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 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2753 -0.1959 0.0000 0.0000 0.0000 53. (0.00015) RY*( 3)Cl 4 s( 0.05%)p37.14( 1.75%)d99.99( 98.20%) 0.0000 0.0000 -0.0006 0.0217 0.0000 0.0000 0.0000 0.0000 0.0119 0.1251 0.0000 -0.0233 -0.0344 0.0000 0.0000 0.5473 0.3832 0.7318 54. (0.00006) RY*( 4)Cl 4 s( 0.33%)p73.93( 24.42%)d99.99( 75.25%) 55. (0.00004) RY*( 5)Cl 4 s( 0.20%)p99.99( 97.52%)d11.37( 2.28%) 56. (0.00001) RY*( 6)Cl 4 s( 0.00%)p 1.00( 3.55%)d27.18( 96.45%) 57. (0.00000) RY*( 7)Cl 4 s( 18.16%)p 0.99( 18.04%)d 3.51( 63.79%) 58. (0.00001) RY*( 8)Cl 4 s( 8.97%)p 4.17( 37.42%)d 5.97( 53.61%) 59. (0.00000) RY*( 9)Cl 4 s( 0.00%)p 1.00( 7.95%)d11.57( 92.05%) 60. (0.07140) BD*( 1)Al 1 -Br 2 ( 79.04%) 0.8890*Al 1 s( 33.01%)p 1.94( 64.15%)d 0.09( 2.85%) 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%) -0.4578*Br 2 s( 17.70%)p 4.65( 82.30%) -0.4207 0.0032 0.0000 0.0000 0.0000 0.0000 0.9068 0.0269 61. (0.07555) BD*( 1)Al 1 -Cl 3 ( 82.66%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 0.0757 0.0488 ( 17.34%) -0.4164*Cl 3 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 -0.4956 -0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 -0.4373 0.0137 0.0000 0.0000 0.0405 0.0338 0.0071 62. (0.07555) BD*( 1)Al 1 -Cl 4 ( 82.66%) 0.9092*Al 1 s( 33.26%)p 1.93( 64.09%)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 0.1355 -0.0757 -0.0488 ( 17.34%) -0.4164*Cl 4 s( 24.56%)p 3.06( 75.15%)d 0.01( 0.28%) 0.0000 0.0000 0.4956 0.0051 0.0000 0.0000 0.0000 0.0000 0.7480 -0.0236 0.0000 0.4373 -0.0137 0.0000 0.0000 0.0405 -0.0338 -0.0071 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)Br 2 -- -- 90.0 90.0 -- -- -- -- 22. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 24. LP ( 2)Cl 3 -- -- 149.9 270.0 -- -- -- -- 25. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Cl 4 -- -- 149.9 90.0 -- -- -- -- 28. LP ( 3)Cl 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 -Br 2 / 61. BD*( 1)Al 1 -Cl 3 3.27 0.66 0.042 1. BD ( 1)Al 1 -Br 2 / 62. BD*( 1)Al 1 -Cl 4 3.27 0.66 0.042 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 -Br 2 1.80 0.78 0.034 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Cl 4 1.83 0.81 0.035 3. BD ( 1)Al 1 -Cl 4 / 30. RY*( 2)Al 1 0.73 1.22 0.027 3. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 2 1.80 0.78 0.034 3. BD ( 1)Al 1 -Cl 4 / 61. BD*( 1)Al 1 -Cl 3 1.83 0.81 0.035 6. CR ( 3)Al 1 / 19. LP*( 1)Al 1 0.52 2.70 0.036 10. CR ( 2)Cl 3 / 30. RY*( 2)Al 1 1.19 10.40 0.100 10. CR ( 2)Cl 3 / 34. RY*( 6)Al 1 0.54 10.07 0.066 15. CR ( 2)Cl 4 / 30. RY*( 2)Al 1 1.19 10.40 0.100 15. CR ( 2)Cl 4 / 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)Br 2 / 29. RY*( 1)Al 1 1.23 1.18 0.034 20. LP ( 1)Br 2 / 33. RY*( 5)Al 1 1.04 0.89 0.027 20. LP ( 1)Br 2 / 38. RY*( 1)Br 2 0.61 9.03 0.066 20. LP ( 1)Br 2 / 41. RY*( 4)Br 2 0.62 11.62 0.076 20. LP ( 1)Br 2 / 61. BD*( 1)Al 1 -Cl 3 0.63 0.77 0.020 20. LP ( 1)Br 2 / 62. BD*( 1)Al 1 -Cl 4 0.63 0.77 0.020 21. LP ( 2)Br 2 / 30. RY*( 2)Al 1 1.67 0.84 0.034 21. LP ( 2)Br 2 / 61. BD*( 1)Al 1 -Cl 3 5.01 0.43 0.042 21. LP ( 2)Br 2 / 62. BD*( 1)Al 1 -Cl 4 5.01 0.43 0.042 22. LP ( 3)Br 2 / 19. LP*( 1)Al 1 17.07 0.23 0.058 22. LP ( 3)Br 2 / 32. RY*( 4)Al 1 1.81 0.74 0.033 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 -Br 2 0.87 1.00 0.027 23. LP ( 1)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 0.78 1.03 0.026 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 0.57 0.87 0.020 24. LP ( 2)Cl 3 / 38. RY*( 1)Br 2 0.63 8.73 0.067 24. LP ( 2)Cl 3 / 41. RY*( 4)Br 2 0.61 11.31 0.075 24. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Br 2 5.97 0.44 0.046 24. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Cl 4 5.58 0.46 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 1.97 0.80 0.036 25. LP ( 3)Cl 3 / 32. RY*( 4)Al 1 0.77 0.77 0.022 26. LP ( 1)Cl 4 / 29. RY*( 1)Al 1 0.52 1.44 0.025 26. LP ( 1)Cl 4 / 30. RY*( 2)Al 1 1.07 1.44 0.035 26. LP ( 1)Cl 4 / 34. RY*( 6)Al 1 0.71 1.11 0.025 26. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 2 0.87 1.00 0.027 26. LP ( 1)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 0.78 1.03 0.026 27. LP ( 2)Cl 4 / 29. RY*( 1)Al 1 2.78 0.87 0.044 27. LP ( 2)Cl 4 / 30. RY*( 2)Al 1 0.57 0.87 0.020 27. LP ( 2)Cl 4 / 38. RY*( 1)Br 2 0.63 8.73 0.067 27. LP ( 2)Cl 4 / 41. RY*( 4)Br 2 0.61 11.31 0.075 27. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 2 5.97 0.44 0.046 27. LP ( 2)Cl 4 / 61. BD*( 1)Al 1 -Cl 3 5.58 0.46 0.046 28. LP ( 3)Cl 4 / 19. LP*( 1)Al 1 17.90 0.26 0.063 28. LP ( 3)Cl 4 / 31. RY*( 3)Al 1 1.97 0.80 0.036 28. LP ( 3)Cl 4 / 32. RY*( 4)Al 1 0.77 0.77 0.022 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.97422 -0.53717 61(g),62(g) 2. BD ( 1)Al 1 -Cl 3 1.98043 -0.68580 62(g),60(g),30(g) 3. BD ( 1)Al 1 -Cl 4 1.98043 -0.68580 61(g),60(g),30(g) 4. CR ( 1)Al 1 2.00000 -55.20146 5. CR ( 2)Al 1 1.99990 -5.15038 6. CR ( 3)Al 1 1.99986 -2.79334 19(g) 7. CR ( 4)Al 1 1.99996 -2.78569 8. CR ( 5)Al 1 1.99996 -2.78667 9. CR ( 1)Cl 3 2.00000 -100.82533 10. CR ( 2)Cl 3 1.99979 -9.86732 30(v),34(v) 11. CR ( 3)Cl 3 1.99999 -7.22527 12. CR ( 4)Cl 3 1.99995 -7.22790 13. CR ( 5)Cl 3 1.99998 -7.22564 14. CR ( 1)Cl 4 2.00000 -100.82533 15. CR ( 2)Cl 4 1.99979 -9.86732 30(v),34(v) 16. CR ( 3)Cl 4 1.99999 -7.22527 17. CR ( 4)Cl 4 1.99995 -7.22790 18. CR ( 5)Cl 4 1.99998 -7.22564 19. LP*( 1)Al 1 0.25689 -0.08892 37(g) 20. LP ( 1)Br 2 1.98468 -0.64798 29(v),33(v),61(v),62(v) 41(g),38(g) 21. LP ( 2)Br 2 1.94326 -0.31240 61(v),62(v),30(v) 22. LP ( 3)Br 2 1.90470 -0.31543 19(v),32(v) 23. LP ( 1)Cl 3 1.98706 -0.90784 30(v),60(v),62(v),34(v) 29(v) 24. LP ( 2)Cl 3 1.94434 -0.34331 60(v),62(v),29(v),38(r) 41(r),30(v) 25. LP ( 3)Cl 3 1.91147 -0.34670 19(v),31(v),32(v) 26. LP ( 1)Cl 4 1.98706 -0.90784 30(v),60(v),61(v),34(v) 29(v) 27. LP ( 2)Cl 4 1.94434 -0.34331 60(v),61(v),29(v),38(r) 41(r),30(v) 28. LP ( 3)Cl 4 1.91147 -0.34670 19(v),31(v),32(v) 29. RY*( 1)Al 1 0.02346 0.52744 30. RY*( 2)Al 1 0.02166 0.53157 31. RY*( 3)Al 1 0.00800 0.45700 32. RY*( 4)Al 1 0.00725 0.42453 33. RY*( 5)Al 1 0.00342 0.24164 34. RY*( 6)Al 1 0.00223 0.20616 35. RY*( 7)Al 1 0.00010 0.12310 36. RY*( 8)Al 1 0.00004 0.52535 37. RY*( 9)Al 1 0.00001 0.14319 38. RY*( 1)Br 2 0.00008 8.38675 39. RY*( 2)Br 2 0.00005 0.52819 40. RY*( 3)Br 2 0.00001 0.55809 41. RY*( 4)Br 2 0.00001 10.96929 42. RY*( 1)Cl 3 0.00044 0.75913 43. RY*( 2)Cl 3 0.00016 0.49245 44. RY*( 3)Cl 3 0.00015 0.85618 45. RY*( 4)Cl 3 0.00006 0.74828 46. RY*( 5)Cl 3 0.00004 0.52789 47. RY*( 6)Cl 3 0.00001 0.84569 48. RY*( 7)Cl 3 0.00000 0.73042 49. RY*( 8)Cl 3 0.00001 0.70650 50. RY*( 9)Cl 3 0.00000 0.85047 51. RY*( 1)Cl 4 0.00044 0.75913 52. RY*( 2)Cl 4 0.00016 0.49245 53. RY*( 3)Cl 4 0.00015 0.85618 54. RY*( 4)Cl 4 0.00006 0.74828 55. RY*( 5)Cl 4 0.00004 0.52789 56. RY*( 6)Cl 4 0.00001 0.84569 57. RY*( 7)Cl 4 0.00000 0.73042 58. RY*( 8)Cl 4 0.00001 0.70650 59. RY*( 9)Cl 4 0.00000 0.85047 60. BD*( 1)Al 1 -Br 2 0.07140 0.09312 61. BD*( 1)Al 1 -Cl 3 0.07555 0.12005 62. BD*( 1)Al 1 -Cl 4 0.07555 0.12005 ------------------------------- Total Lewis 81.45256 ( 99.3324%) Valence non-Lewis 0.47939 ( 0.5846%) Rydberg non-Lewis 0.06804 ( 0.0830%) ------------------------------- 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= 1324. 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 --- -3.1104 -0.0027 0.0012 0.0035 1.9802 2.3808 Low frequencies --- 120.5065 133.8377 185.7407 Diagonal vibrational polarizability: 25.8770809 23.1981703 26.7017213 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 -- 120.5064 133.8377 185.7407 Red. masses -- 37.6510 39.5727 28.4742 Frc consts -- 0.3221 0.4176 0.5788 IR Inten -- 5.3401 6.3647 33.1739 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 35 0.00 0.32 0.00 0.00 0.00 0.34 -0.10 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 17 0.00 -0.18 -0.55 0.00 0.42 -0.48 -0.25 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.5350 551.8886 613.4399 Red. masses -- 39.6034 29.7099 29.1676 Frc consts -- 2.2938 5.3316 6.4669 IR Inten -- 6.5142 173.8021 186.0076 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 35 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 -0.01 0.00 3 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 4 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 816.628431496.208702312.83713 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) 0.10606 0.05789 0.03745 Rotational constants (GHZ): 2.20999 1.20621 0.78031 Zero-point vibrational energy 11477.9 (Joules/Mol) 2.74327 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.38 192.56 267.24 451.11 794.04 (Kelvin) 882.60 Zero-point correction= 0.004372 (Hartree/Particle) Thermal correction to Energy= 0.009900 Thermal correction to Enthalpy= 0.010845 Thermal correction to Gibbs Free Energy= -0.027172 Sum of electronic and zero-point Energies= -1176.185765 Sum of electronic and thermal Energies= -1176.180237 Sum of electronic and thermal Enthalpies= -1176.179292 Sum of electronic and thermal Free Energies= -1176.217309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.213 15.459 80.012 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.048 Vibrational 4.435 9.498 10.563 Vibration 1 0.609 1.932 3.092 Vibration 2 0.613 1.920 2.890 Vibration 3 0.632 1.859 2.270 Vibration 4 0.701 1.648 1.344 Vibration 5 0.907 1.136 0.540 Vibration 6 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.314877D+13 12.498140 28.778032 Total V=0 0.322829D+15 14.508972 33.408143 Vib (Bot) 0.114188D+00 -0.942380 -2.169909 Vib (Bot) 1 0.169562D+01 0.229329 0.528051 Vib (Bot) 2 0.152174D+01 0.182341 0.419857 Vib (Bot) 3 0.107918D+01 0.033093 0.076199 Vib (Bot) 4 0.601858D+00 -0.220506 -0.507735 Vib (Bot) 5 0.283840D+00 -0.546927 -1.259346 Vib (Bot) 6 0.240043D+00 -0.619710 -1.426936 Vib (V=0) 0.117072D+02 1.068452 2.460202 Vib (V=0) 1 0.226781D+01 0.355606 0.818813 Vib (V=0) 2 0.210178D+01 0.322587 0.742785 Vib (V=0) 3 0.168938D+01 0.227727 0.524362 Vib (V=0) 4 0.128245D+01 0.108041 0.248775 Vib (V=0) 5 0.107495D+01 0.031387 0.072272 Vib (V=0) 6 0.105464D+01 0.023102 0.053195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.300883D+06 5.478397 12.614476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000042056 2 35 0.000000000 0.000000000 0.000054378 3 17 0.000000000 0.000010832 -0.000006161 4 17 0.000000000 -0.000010832 -0.000006161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054378 RMS 0.000020486 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054378 RMS 0.000021606 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13952 R2 0.00502 0.17551 R3 0.00502 0.00566 0.17551 A1 0.00425 0.00413 -0.00882 0.05778 A2 0.00425 -0.00882 0.00413 -0.02784 0.05778 A3 -0.00849 0.00469 0.00469 -0.02994 -0.02994 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05988 D1 0.00000 0.03978 ITU= 0 Eigenvalues --- 0.03978 0.08367 0.08680 0.14092 0.17180 Eigenvalues --- 0.18280 Angle between quadratic step and forces= 8.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28802 0.00005 0.00000 0.00039 0.00039 4.28840 R2 3.94730 0.00001 0.00000 0.00006 0.00006 3.94735 R3 3.94730 0.00001 0.00000 0.00006 0.00006 3.94735 A1 2.09509 0.00000 0.00000 -0.00002 -0.00002 2.09507 A2 2.09509 0.00000 0.00000 -0.00002 -0.00002 2.09507 A3 2.09301 0.00000 0.00000 0.00003 0.00003 2.09304 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.128145D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2691 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.0888 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0888 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0397 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0397 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9207 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|Gen|Al1Br1Cl2|MG4417|14 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||fragment_opt_freq_2||0,1|Al,0.,0.,-0.5456600242|Br,0.,0.,1. 7234599735|Cl,0.,1.8082467306,-1.5913214747|Cl,0.,-1.8082467306,-1.591 3214747||Version=EM64W-G09RevD.01|State=1-A1|HF=-1176.190137|RMSD=1.61 1e-009|RMSF=2.049e-005|ZeroPoint=0.0043717|Thermal=0.0099003|Dipole=0. ,0.,-0.0442201|DipoleDeriv=0.8702708,0.,0.,0.,2.0140708,0.,0.,0.,2.058 0321,-0.2815701,0.,0.,0.,-0.3399309,0.,0.,0.,-0.9005119,-0.2943504,0., 0.,0.,-0.8370699,0.2980395,0.,0.2772741,-0.5787601,-0.2943504,0.,0.,0. ,-0.8370699,-0.2980395,0.,-0.2772741,-0.5787601|Polar=32.5055706,0.,55 .3999889,0.,0.,65.7294085|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.028 99384,0.,0.26060768,0.,0.,0.22883224,-0.00913112,0.,0.,0.00288135,0.,- 0.00924795,0.,0.,0.00932832,0.,0.,-0.12890625,0.,0.,0.13952062,-0.0099 3136,0.,0.,0.00312488,0.,0.,0.00340699,0.,-0.12567986,0.06650916,0.,-0 .00004019,0.00273260,0.,0.13445761,0.,0.06706659,-0.04996299,0.,0.0058 6313,-0.00530718,0.,-0.07108574,0.05242604,-0.00993136,0.,0.,0.0031248 8,0.,0.,0.00339949,0.,0.,0.00340699,0.,-0.12567986,-0.06650916,0.,-0.0 0004019,-0.00273260,0.,-0.00873756,-0.00184398,0.,0.13445761,0.,-0.067 06659,-0.04996299,0.,-0.00586313,-0.00530718,0.,0.00184398,0.00284413, 0.,0.07108574,0.05242604||0.,0.,0.00004206,0.,0.,-0.00005438,0.,-0.000 01083,0.00000616,0.,0.00001083,0.00000616|||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:49:48 2019.