Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10452. 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 03-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfin put ---------------------------------------------------------------------- 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; -------------------- MONOMER OPT AND FREQ -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.26935 -0.387 0. Br -2.46435 -2.4568 0. Cl -2.38935 1.5529 0. Cl 0.97065 -0.387 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.24 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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 -1.269350 -0.386997 0.000000 2 35 0 -2.464350 -2.456798 0.000000 3 17 0 -2.389350 1.552900 0.000000 4 17 0 0.970650 -0.386997 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.390000 0.000000 3 Cl 2.240000 4.010399 0.000000 4 Cl 2.240000 4.010399 3.879794 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 -0.555732 2 35 0 0.000000 0.000000 1.834268 3 17 0 0.000000 1.939897 -1.675732 4 17 0 0.000000 -1.939897 -1.675732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 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 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 82.7587235121 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 638. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 5.36D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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 (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.689643517 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.1112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.18372 -4.26895 -2.82480 -2.82034 -2.82028 Alpha occ. eigenvalues -- -0.82876 -0.82051 -0.78155 -0.46232 -0.39886 Alpha occ. eigenvalues -- -0.38943 -0.36185 -0.35010 -0.34710 -0.34499 Alpha occ. eigenvalues -- -0.32952 -0.32232 Alpha virt. eigenvalues -- -0.11845 -0.08306 0.02330 0.02588 0.08260 Alpha virt. eigenvalues -- 0.14226 0.15381 0.16563 0.37559 0.38568 Alpha virt. eigenvalues -- 0.39861 0.46677 0.47496 0.53109 0.54404 Alpha virt. eigenvalues -- 0.56694 0.69453 0.71751 0.72277 0.73229 Alpha virt. eigenvalues -- 0.73813 0.74497 7.59413 7.61338 18.78077 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -56.18372 -4.26895 -2.82480 -2.82034 -2.82028 1 1 Al 1S 0.99723 -0.26247 0.00000 -0.00012 0.00000 2 2S 0.01093 1.02683 0.00000 0.00048 0.00000 3 2PX 0.00000 0.00000 0.99313 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99236 5 2PZ -0.00002 -0.00038 0.00000 0.99244 0.00000 6 3S -0.00360 0.02510 0.00000 -0.00028 0.00000 7 3PX 0.00000 0.00000 0.02806 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03256 9 3PZ 0.00017 -0.00042 0.00000 0.03188 0.00000 10 4S 0.00097 -0.00725 0.00000 -0.00019 0.00000 11 4PX 0.00000 0.00000 -0.00838 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00723 13 4PZ 0.00011 -0.00014 0.00000 -0.00740 0.00000 14 5D 0 -0.00005 0.00022 0.00000 0.00177 0.00000 15 5D+1 0.00000 0.00000 -0.00002 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00269 17 5D+2 0.00028 -0.00087 0.00000 0.00132 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.00004 -0.00005 0.00000 0.00004 0.00000 20 2S 0.00014 -0.00023 0.00000 -0.00115 0.00000 21 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 23 3PZ -0.00001 -0.00003 0.00000 -0.00007 0.00000 24 4PX 0.00000 0.00000 0.00024 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 0.00000 -0.00035 26 4PZ -0.00039 0.00158 0.00000 0.00348 0.00000 27 3 Cl 1S -0.00023 0.00019 0.00000 -0.00033 0.00055 28 2S 0.00058 -0.00099 0.00000 0.00124 -0.00220 29 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 30 3PY 0.00009 -0.00029 0.00000 0.00044 -0.00061 31 3PZ -0.00003 0.00014 0.00000 -0.00013 0.00044 32 4PX 0.00000 0.00000 -0.00010 0.00000 0.00000 33 4PY -0.00059 0.00194 0.00000 -0.00204 0.00302 34 4PZ 0.00030 -0.00105 0.00000 0.00065 -0.00210 35 4 Cl 1S -0.00023 0.00019 0.00000 -0.00033 -0.00055 36 2S 0.00058 -0.00099 0.00000 0.00124 0.00220 37 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 38 3PY -0.00009 0.00029 0.00000 -0.00044 -0.00061 39 3PZ -0.00003 0.00014 0.00000 -0.00013 -0.00044 40 4PX 0.00000 0.00000 -0.00010 0.00000 0.00000 41 4PY 0.00059 -0.00194 0.00000 0.00204 0.00302 42 4PZ 0.00030 -0.00105 0.00000 0.00065 0.00210 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.82876 -0.82051 -0.78155 -0.46232 -0.39886 1 1 Al 1S 0.01472 0.00000 0.00773 0.04442 0.00000 2 2S -0.07002 0.00000 -0.03634 -0.20556 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.05057 0.00000 0.00000 -0.12111 5 2PZ 0.02440 0.00000 -0.04052 0.00677 0.00000 6 3S 0.14113 0.00000 0.07594 0.53843 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.09833 0.00000 0.00000 0.31527 9 3PZ -0.04632 0.00000 0.07925 -0.01172 0.00000 10 4S -0.01083 0.00000 0.00004 0.03377 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01563 0.00000 0.00000 -0.02079 13 4PZ 0.00781 0.00000 -0.01146 -0.00091 0.00000 14 5D 0 -0.00365 0.00000 0.02779 0.01514 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.03740 0.00000 0.00000 -0.06065 17 5D+2 -0.02988 0.00000 0.00458 -0.03390 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.02769 0.00000 0.27610 -0.05296 0.00000 20 2S 0.07293 0.00000 0.73003 -0.16597 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00109 0.00000 0.00000 0.07162 23 3PZ -0.01209 0.00000 -0.06448 -0.18831 0.00000 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY 0.00000 0.00203 0.00000 0.00000 0.06993 26 4PZ -0.00774 0.00000 -0.02513 -0.13257 0.00000 27 3 Cl 1S 0.40467 0.41689 -0.05343 -0.12119 -0.08520 28 2S 0.27792 0.28565 -0.03762 -0.12792 -0.10334 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY -0.04482 -0.04083 0.00284 -0.20023 -0.26631 31 3PZ 0.02529 0.02444 -0.00031 0.11456 0.21295 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.02605 -0.01884 -0.00010 -0.16769 -0.22262 34 4PZ 0.01416 0.01204 0.00244 0.09506 0.19054 35 4 Cl 1S 0.40467 -0.41689 -0.05343 -0.12119 0.08520 36 2S 0.27792 -0.28565 -0.03762 -0.12792 0.10334 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.04482 -0.04083 -0.00284 0.20023 -0.26631 39 3PZ 0.02529 -0.02444 -0.00031 0.11456 -0.21295 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.02605 -0.01884 0.00010 0.16769 -0.22262 42 4PZ 0.01416 -0.01204 0.00244 0.09506 -0.19054 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.38943 -0.36185 -0.35010 -0.34710 -0.34499 1 1 Al 1S -0.00431 0.00000 -0.00185 0.00000 0.00000 2 2S 0.02037 0.00000 0.00893 0.00000 0.00000 3 2PX 0.00000 -0.07033 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00543 5 2PZ 0.12205 0.00000 0.01282 0.00000 0.00000 6 3S -0.05390 0.00000 -0.02326 0.00000 0.00000 7 3PX 0.00000 0.18389 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01414 9 3PZ -0.32450 0.00000 -0.03970 0.00000 0.00000 10 4S -0.00221 0.00000 -0.00623 0.00000 0.00000 11 4PX 0.00000 0.08850 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.08274 13 4PZ 0.00743 0.00000 0.09860 0.00000 0.00000 14 5D 0 -0.04136 0.00000 -0.07438 0.00000 0.00000 15 5D+1 0.00000 -0.01884 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.06510 17 5D+2 -0.02273 0.00000 -0.04212 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.05887 0.00000 19 2 Br 1S 0.05029 0.00000 0.00794 0.00000 0.00000 20 2S 0.17031 0.00000 0.00168 0.00000 0.00000 21 3PX 0.00000 0.13387 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.19878 23 3PZ 0.38504 0.00000 0.19138 0.00000 0.00000 24 4PX 0.00000 0.10484 0.00000 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 0.00000 0.17791 26 4PZ 0.28535 0.00000 0.15729 0.00000 0.00000 27 3 Cl 1S -0.03779 0.00000 -0.00508 0.00000 0.00246 28 2S -0.05013 0.00000 0.01096 0.00000 -0.02262 29 3PX 0.00000 0.33745 0.00000 0.37174 0.00000 30 3PY -0.21250 0.00000 0.09491 0.00000 0.24601 31 3PZ -0.02650 0.00000 0.33636 0.00000 0.24539 32 4PX 0.00000 0.34247 0.00000 0.40123 0.00000 33 4PY -0.19400 0.00000 0.10212 0.00000 0.25191 34 4PZ -0.04184 0.00000 0.34268 0.00000 0.25682 35 4 Cl 1S -0.03779 0.00000 -0.00508 0.00000 -0.00246 36 2S -0.05013 0.00000 0.01096 0.00000 0.02262 37 3PX 0.00000 0.33745 0.00000 -0.37174 0.00000 38 3PY 0.21250 0.00000 -0.09491 0.00000 0.24601 39 3PZ -0.02650 0.00000 0.33636 0.00000 -0.24539 40 4PX 0.00000 0.34247 0.00000 -0.40123 0.00000 41 4PY 0.19400 0.00000 -0.10212 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0.00000 0.00000 -0.00003 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00015 40 4PX -0.00002 0.00000 0.00000 -0.00058 0.00000 41 4PY 0.00000 -0.00002 -0.00014 0.00000 -0.00012 42 4PZ 0.00000 -0.00013 -0.00032 0.00000 -0.00182 26 27 28 29 30 26 4PZ 0.24890 27 3 Cl 1S -0.00004 0.72764 28 2S -0.00023 0.44098 0.38129 29 3PX 0.00000 0.00000 0.00000 0.52909 30 3PY -0.00016 0.00000 0.00000 0.00000 0.46319 31 3PZ -0.00042 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.35554 0.00000 33 4PY -0.00139 0.00000 0.00000 0.00000 0.26795 34 4PZ -0.00373 0.00000 0.00000 0.00000 0.00000 35 4 Cl 1S -0.00004 0.00000 0.00001 0.00000 0.00000 36 2S -0.00023 0.00001 0.00012 0.00000 -0.00005 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00016 0.00000 -0.00005 0.00000 0.00000 39 3PZ -0.00042 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 41 4PY -0.00139 -0.00004 -0.00072 0.00000 -0.00035 42 4PZ -0.00373 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.51912 32 4PX 0.00000 0.58819 33 4PY 0.00000 0.00000 0.38577 34 4PZ 0.33050 0.00000 0.00000 0.52086 35 4 Cl 1S 0.00000 0.00000 -0.00004 0.00000 0.72764 36 2S 0.00000 0.00000 -0.00072 0.00000 0.44098 37 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00035 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 -0.00042 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 -0.00517 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 36 37 38 39 40 36 2S 0.38129 37 3PX 0.00000 0.52909 38 3PY 0.00000 0.00000 0.46319 39 3PZ 0.00000 0.00000 0.00000 0.51912 40 4PX 0.00000 0.35554 0.00000 0.00000 0.58819 41 4PY 0.00000 0.00000 0.26795 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.33050 0.00000 41 42 41 4PY 0.38577 42 4PZ 0.00000 0.52086 Gross orbital populations: 1 1 1 Al 1S 1.99974 2 2S 1.99566 3 2PX 1.98691 4 2PY 1.98815 5 2PZ 1.98825 6 3S 0.88116 7 3PX 0.18936 8 3PY 0.44711 9 3PZ 0.46490 10 4S 0.01670 11 4PX 0.10106 12 4PY 0.02640 13 4PZ 0.02315 14 5D 0 0.06364 15 5D+1 0.02456 16 5D-1 0.08410 17 5D+2 0.03624 18 5D-2 0.02728 19 2 Br 1S 0.48322 20 2S 1.48921 21 3PX 0.95879 22 3PY 0.98735 23 3PZ 0.78395 24 4PX 0.93429 25 4PY 0.93096 26 4PZ 0.61886 27 3 Cl 1S 1.17022 28 2S 0.79273 29 3PX 0.89796 30 3PY 0.79842 31 3PZ 0.88051 32 4PX 0.99091 33 4PY 0.78223 34 4PZ 0.92151 35 4 Cl 1S 1.17022 36 2S 0.79273 37 3PX 0.89796 38 3PY 0.79842 39 3PZ 0.88051 40 4PX 0.99091 41 4PY 0.78223 42 4PZ 0.92151 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.287022 0.361749 0.347797 0.347797 2 Br 0.361749 6.845935 -0.010518 -0.010518 3 Cl 0.347797 -0.010518 6.905070 -0.007855 4 Cl 0.347797 -0.010518 -0.007855 6.905070 Mulliken charges: 1 1 Al 0.655636 2 Br -0.186648 3 Cl -0.234494 4 Cl -0.234494 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.655636 2 Br -0.186648 3 Cl -0.234494 4 Cl -0.234494 Electronic spatial extent (au): = 549.6322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4607 Tot= 0.4607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4136 YY= -58.9785 ZZ= -57.5890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5801 YY= -3.9848 ZZ= -2.5953 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 65.6719 XYY= 0.0000 XXY= 0.0000 XXZ= 16.5533 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.9546 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.1767 YYYY= -627.3388 ZZZZ= -805.1360 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.2060 XXZZ= -145.7056 YYZZ= -251.3364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.275872351211D+01 E-N=-8.290811693950D+02 KE= 2.570940473402D+02 Symmetry A1 KE= 2.070974203642D+02 Symmetry A2 KE= 1.732739894245D+00 Symmetry B1 KE= 2.256727816372D+01 Symmetry B2 KE= 2.569660891799D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.183715 79.226328 2 (A1)--O -4.268955 10.844290 3 (B1)--O -2.824801 9.825499 4 (A1)--O -2.820337 9.813489 5 (B2)--O -2.820285 9.812174 6 (A1)--O -0.828758 0.562246 7 (B2)--O -0.820513 0.568071 8 (A1)--O -0.781555 0.481312 9 (A1)--O -0.462316 0.973096 10 (B2)--O -0.398858 0.932183 11 (A1)--O -0.389427 0.812873 12 (B1)--O -0.361850 0.793961 13 (A1)--O -0.350104 0.835076 14 (A2)--O -0.347102 0.866370 15 (B2)--O -0.344988 0.827789 16 (B1)--O -0.329519 0.664179 17 (B2)--O -0.322323 0.708087 18 (A1)--V -0.118446 1.229101 19 (B1)--V -0.083060 0.931325 20 (B2)--V 0.023297 0.811391 21 (A1)--V 0.025881 0.859220 22 (A1)--V 0.082596 0.777382 23 (B1)--V 0.142259 0.914976 24 (A1)--V 0.153812 1.265181 25 (B2)--V 0.165633 1.314624 26 (B1)--V 0.375594 1.199315 27 (A2)--V 0.385682 1.228915 28 (A1)--V 0.398613 1.088791 29 (A1)--V 0.466774 1.295838 30 (B2)--V 0.474961 1.379984 31 (B1)--V 0.531094 1.188058 32 (B2)--V 0.544045 1.216728 33 (A1)--V 0.566942 1.423004 34 (A2)--V 0.694532 1.614808 35 (B2)--V 0.717511 1.658432 36 (A1)--V 0.722766 1.691991 37 (B2)--V 0.732294 1.726750 38 (A1)--V 0.738131 1.648820 39 (B1)--V 0.744971 1.662044 40 (B2)--V 7.594133 2.822191 41 (A1)--V 7.613383 2.860077 42 (A1)--V 18.780772 4.330454 Total kinetic energy from orbitals= 2.570940473402D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: MONOMER OPT AND FREQ Storage needed: 5544 in NPA, 7216 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -53.97896 2 Al 1 S Cor( 2S) 1.99997 -6.45336 3 Al 1 S Val( 3S) 0.74132 -0.26686 4 Al 1 S Ryd( 4S) 0.00015 0.15507 5 Al 1 px Cor( 2p) 1.99992 -2.82434 6 Al 1 px Val( 3p) 0.23656 -0.11323 7 Al 1 px Ryd( 4p) 0.00078 0.14028 8 Al 1 py Cor( 2p) 1.99998 -2.81771 9 Al 1 py Val( 3p) 0.28534 0.01830 10 Al 1 py Ryd( 4p) 0.00652 0.21546 11 Al 1 pz Cor( 2p) 1.99998 -2.81804 12 Al 1 pz Val( 3p) 0.31276 0.00453 13 Al 1 pz Ryd( 4p) 0.00889 0.22328 14 Al 1 dxy Ryd( 3d) 0.00549 0.40668 15 Al 1 dxz Ryd( 3d) 0.00514 0.39918 16 Al 1 dyz Ryd( 3d) 0.01325 0.59115 17 Al 1 dx2y2 Ryd( 3d) 0.00527 0.58356 18 Al 1 dz2 Ryd( 3d) 0.01207 0.50955 19 Br 2 S Val( 4S) 1.92782 -0.73520 20 Br 2 S Ryd( 5S) 0.00010 18.50544 21 Br 2 px Val( 4p) 1.91589 -0.32035 22 Br 2 px Ryd( 5p) 0.00026 0.51709 23 Br 2 py Val( 4p) 1.94836 -0.31668 24 Br 2 py Ryd( 5p) 0.00009 0.57516 25 Br 2 pz Val( 4p) 1.60950 -0.33618 26 Br 2 pz Ryd( 5p) 0.00067 0.57951 27 Cl 3 S Val( 3S) 1.92747 -0.77287 28 Cl 3 S Ryd( 4S) 0.00032 7.14747 29 Cl 3 px Val( 3p) 1.91783 -0.34075 30 Cl 3 px Ryd( 4p) 0.00014 0.70199 31 Cl 3 py Val( 3p) 1.75227 -0.35545 32 Cl 3 py Ryd( 4p) 0.00026 0.86713 33 Cl 3 pz Val( 3p) 1.88355 -0.34363 34 Cl 3 pz Ryd( 4p) 0.00011 0.78383 35 Cl 4 S Val( 3S) 1.92747 -0.77287 36 Cl 4 S Ryd( 4S) 0.00032 7.14747 37 Cl 4 px Val( 3p) 1.91783 -0.34075 38 Cl 4 px Ryd( 4p) 0.00014 0.70199 39 Cl 4 py Val( 3p) 1.75227 -0.35545 40 Cl 4 py Ryd( 4p) 0.00026 0.86713 41 Cl 4 pz Val( 3p) 1.88355 -0.34363 42 Cl 4 pz Ryd( 4p) 0.00011 0.78383 [ 48 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.36661 9.99984 1.57598 0.05757 11.63339 Br 2 -0.40270 28.00000 7.40158 0.00112 35.40270 Cl 3 -0.48196 10.00000 7.48112 0.00084 17.48196 Cl 4 -0.48196 10.00000 7.48112 0.00084 17.48196 ======================================================================= * Total * 0.00000 57.99984 23.93981 0.06036 82.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 9.99984 ( 99.9984% of 10) Valence 23.93981 ( 99.7492% of 24) Natural Minimal Basis 81.93964 ( 99.9264% of 82) Natural Rydberg Basis 0.06036 ( 0.0736% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.74)3p( 0.83)3d( 0.04)4p( 0.02) Br 2 [core]4S( 1.93)4p( 5.47) Cl 3 [core]3S( 1.93)3p( 5.55) Cl 4 [core]3S( 1.93)3p( 5.55) 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 81.42486 0.57514 5 3 0 9 0 1 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 48.00000 Core 9.99984 ( 99.998% of 10) Valence Lewis 23.42503 ( 97.604% of 24) ================== ============================ Total Lewis 81.42486 ( 99.299% of 82) ----------------------------------------------------- Valence non-Lewis 0.51443 ( 0.627% of 82) Rydberg non-Lewis 0.06070 ( 0.074% of 82) ================== ============================ Total non-Lewis 0.57514 ( 0.701% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95431) BD ( 1)Al 1 -Br 2 ( 21.38%) 0.4624*Al 1 s( 33.23%)p 1.93( 64.20%)d 0.08( 2.57%) 0.0000 0.0000 -0.5765 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7966 -0.0860 0.0000 0.0000 0.0000 -0.0508 -0.1520 ( 78.62%) 0.8867*Br 2 s( 12.85%)p 6.78( 87.15%) -0.3585 0.0042 0.0000 0.0000 0.0000 0.0000 0.9333 0.0202 2. (1.96310) BD ( 1)Al 1 -Cl 3 ( 17.67%) 0.4203*Al 1 s( 33.21%)p 1.93( 64.20%)d 0.08( 2.58%) 0.0000 0.0000 -0.5763 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.6910 -0.0625 0.0000 0.3988 0.0396 0.0000 0.0000 0.1364 0.0686 0.0504 ( 82.33%) 0.9074*Cl 3 s( 16.08%)p 5.22( 83.92%) -0.4009 -0.0081 0.0000 0.0000 0.7955 0.0110 -0.4541 -0.0065 3. (1.96310) BD ( 1)Al 1 -Cl 4 ( 17.67%) 0.4203*Al 1 s( 33.21%)p 1.93( 64.20%)d 0.08( 2.58%) 0.0000 0.0000 0.5763 0.0014 0.0000 0.0000 0.0000 0.0000 -0.6910 -0.0625 0.0000 -0.3988 -0.0396 0.0000 0.0000 0.1364 -0.0686 -0.0504 ( 82.33%) 0.9074*Cl 4 s( 16.08%)p 5.22( 83.92%) 0.4009 0.0081 0.0000 0.0000 0.7955 0.0110 0.4541 0.0065 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. (1.99997) 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. (1.99992) 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. (1.99998) 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. (0.23729) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 10. (1.98290) LP ( 1)Br 2 s( 87.14%)p 0.15( 12.86%) 0.9335 0.0015 0.0000 0.0000 0.0000 0.0000 0.3586 0.0002 11. (1.94843) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0059 0.0000 0.0000 12. (1.91606) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0094 0.0000 0.0000 0.0000 0.0000 13. (1.98388) LP ( 1)Cl 3 s( 83.92%)p 0.19( 16.08%) 0.9161 -0.0033 0.0000 0.0000 0.3426 0.0009 -0.2084 -0.0005 14. (1.94677) LP ( 2)Cl 3 s( 0.01%)p99.99( 99.99%) 0.0102 -0.0001 0.0000 0.0000 0.4996 -0.0019 0.8662 -0.0031 15. (1.91792) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 16. (1.98388) LP ( 1)Cl 4 s( 83.92%)p 0.19( 16.08%) 0.9161 -0.0033 0.0000 0.0000 -0.3426 -0.0009 -0.2084 -0.0005 17. (1.94677) LP ( 2)Cl 4 s( 0.01%)p99.99( 99.99%) 0.0102 -0.0001 0.0000 0.0000 -0.4996 0.0019 0.8662 -0.0031 18. (1.91792) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 19. (0.02347) RY*( 1)Al 1 s( 0.08%)p99.99( 40.25%)d99.99( 59.68%) 0.0000 0.0000 0.0030 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2146 -0.5970 0.0000 0.0000 0.0000 -0.3854 -0.6695 20. (0.02013) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.98%)d 2.13( 68.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2103 -0.5250 0.0000 0.0000 0.0000 0.0000 0.0000 0.8248 0.0000 0.0000 21. (0.00549) 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 22. (0.00520) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.08%)d91.34( 98.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9946 0.0000 0.0000 0.0000 23. (0.00279) RY*( 5)Al 1 s( 0.00%)p 1.00( 71.74%)d 0.39( 28.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0284 0.8465 0.0000 0.0000 0.0000 0.0000 0.0000 0.5316 0.0000 0.0000 24. (0.00261) RY*( 6)Al 1 s( 0.61%)p99.99( 62.76%)d59.81( 36.62%) 0.0000 0.0000 0.0042 0.0781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.7914 0.0000 0.0000 0.0000 0.3258 0.5100 25. (0.00017) RY*( 7)Al 1 s( 67.37%)p 0.00( 0.27%)d 0.48( 32.36%) 0.0000 0.0000 -0.0345 0.8201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0520 0.0000 0.0000 0.0000 -0.4986 0.2738 26. (0.00000) RY*( 8)Al 1 s( 32.28%)p 0.01( 0.40%)d 2.09( 67.32%) 27. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 28. (0.00008) RY*( 1)Br 2 s( 70.59%)p 0.42( 29.41%) 29. (0.00009) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 30. (0.00002) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 31. (0.00002) RY*( 4)Br 2 s( 29.41%)p 2.40( 70.59%) 32. (0.00022) RY*( 1)Cl 3 s( 73.51%)p 0.36( 26.49%) 0.0019 0.8574 0.0000 0.0000 0.0011 0.4051 -0.0008 -0.3175 33. (0.00006) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3)Cl 3 s( 11.70%)p 7.55( 88.30%) 35. (0.00001) RY*( 4)Cl 3 s( 14.78%)p 5.76( 85.22%) 36. (0.00022) RY*( 1)Cl 4 s( 73.51%)p 0.36( 26.49%) 0.0019 0.8574 0.0000 0.0000 -0.0011 -0.4051 -0.0008 -0.3175 37. (0.00006) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3)Cl 4 s( 11.70%)p 7.55( 88.30%) 39. (0.00001) RY*( 4)Cl 4 s( 14.78%)p 5.76( 85.22%) 40. (0.08722) BD*( 1)Al 1 -Br 2 ( 78.62%) 0.8867*Al 1 s( 33.23%)p 1.93( 64.20%)d 0.08( 2.57%) 0.0000 0.0000 -0.5765 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7966 -0.0860 0.0000 0.0000 0.0000 -0.0508 -0.1520 ( 21.38%) -0.4624*Br 2 s( 12.85%)p 6.78( 87.15%) -0.3585 0.0042 0.0000 0.0000 0.0000 0.0000 0.9333 0.0202 41. (0.09496) BD*( 1)Al 1 -Cl 3 ( 82.33%) 0.9074*Al 1 s( 33.21%)p 1.93( 64.20%)d 0.08( 2.58%) 0.0000 0.0000 -0.5763 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.6910 -0.0625 0.0000 0.3988 0.0396 0.0000 0.0000 0.1364 0.0686 0.0504 ( 17.67%) -0.4203*Cl 3 s( 16.08%)p 5.22( 83.92%) -0.4009 -0.0081 0.0000 0.0000 0.7955 0.0110 -0.4541 -0.0065 42. (0.09496) BD*( 1)Al 1 -Cl 4 ( 82.33%) 0.9074*Al 1 s( 33.21%)p 1.93( 64.20%)d 0.08( 2.58%) 0.0000 0.0000 0.5763 0.0014 0.0000 0.0000 0.0000 0.0000 -0.6910 -0.0625 0.0000 -0.3988 -0.0396 0.0000 0.0000 0.1364 -0.0686 -0.0504 ( 17.67%) -0.4203*Cl 4 s( 16.08%)p 5.22( 83.92%) 0.4009 0.0081 0.0000 0.0000 0.7955 0.0110 0.4541 0.0065 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 ======================================================================================== 9. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.0 90.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 4 -- -- 30.0 270.0 -- -- -- -- 18. 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 / 41. BD*( 1)Al 1 -Cl 3 4.80 0.54 0.046 1. BD ( 1)Al 1 -Br 2 / 42. BD*( 1)Al 1 -Cl 4 4.80 0.54 0.046 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Br 2 3.64 0.57 0.041 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Cl 4 4.14 0.58 0.045 3. BD ( 1)Al 1 -Cl 4 / 40. BD*( 1)Al 1 -Br 2 3.64 0.57 0.041 3. BD ( 1)Al 1 -Cl 4 / 41. BD*( 1)Al 1 -Cl 3 4.14 0.58 0.045 10. LP ( 1)Br 2 / 19. RY*( 1)Al 1 2.05 1.15 0.043 10. LP ( 1)Br 2 / 24. RY*( 6)Al 1 0.68 0.96 0.023 10. LP ( 1)Br 2 / 28. RY*( 1)Br 2 0.65 14.98 0.089 10. LP ( 1)Br 2 / 31. RY*( 4)Br 2 0.53 5.46 0.048 10. LP ( 1)Br 2 / 40. BD*( 1)Al 1 -Br 2 0.65 0.70 0.019 10. LP ( 1)Br 2 / 41. BD*( 1)Al 1 -Cl 3 0.50 0.71 0.017 10. LP ( 1)Br 2 / 42. BD*( 1)Al 1 -Cl 4 0.50 0.71 0.017 11. LP ( 2)Br 2 / 20. RY*( 2)Al 1 2.80 0.86 0.044 11. LP ( 2)Br 2 / 32. RY*( 1)Cl 3 0.61 6.78 0.058 11. LP ( 2)Br 2 / 36. RY*( 1)Cl 4 0.61 6.78 0.058 11. LP ( 2)Br 2 / 41. BD*( 1)Al 1 -Cl 3 4.95 0.35 0.038 11. LP ( 2)Br 2 / 42. BD*( 1)Al 1 -Cl 4 4.95 0.35 0.038 12. LP ( 3)Br 2 / 9. LP*( 1)Al 1 13.63 0.21 0.049 12. LP ( 3)Br 2 / 22. RY*( 4)Al 1 1.44 0.72 0.029 13. LP ( 1)Cl 3 / 20. RY*( 2)Al 1 0.95 1.24 0.031 13. LP ( 1)Cl 3 / 23. RY*( 5)Al 1 0.54 0.94 0.020 13. LP ( 1)Cl 3 / 40. BD*( 1)Al 1 -Br 2 0.54 0.71 0.018 13. LP ( 1)Cl 3 / 41. BD*( 1)Al 1 -Cl 3 0.67 0.73 0.020 14. LP ( 2)Cl 3 / 19. RY*( 1)Al 1 2.45 0.81 0.040 14. LP ( 2)Cl 3 / 20. RY*( 2)Al 1 0.82 0.88 0.024 14. LP ( 2)Cl 3 / 40. BD*( 1)Al 1 -Br 2 4.79 0.36 0.037 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Cl 4 5.24 0.37 0.040 15. LP ( 3)Cl 3 / 9. LP*( 1)Al 1 14.32 0.23 0.053 15. LP ( 3)Cl 3 / 21. RY*( 3)Al 1 1.24 0.75 0.028 16. LP ( 1)Cl 4 / 20. RY*( 2)Al 1 0.95 1.24 0.031 16. LP ( 1)Cl 4 / 23. RY*( 5)Al 1 0.54 0.94 0.020 16. LP ( 1)Cl 4 / 40. BD*( 1)Al 1 -Br 2 0.54 0.71 0.018 16. LP ( 1)Cl 4 / 42. BD*( 1)Al 1 -Cl 4 0.67 0.73 0.020 17. LP ( 2)Cl 4 / 19. RY*( 1)Al 1 2.45 0.81 0.040 17. LP ( 2)Cl 4 / 20. RY*( 2)Al 1 0.82 0.88 0.024 17. LP ( 2)Cl 4 / 40. BD*( 1)Al 1 -Br 2 4.79 0.36 0.037 17. LP ( 2)Cl 4 / 41. BD*( 1)Al 1 -Cl 3 5.24 0.37 0.040 18. LP ( 3)Cl 4 / 9. LP*( 1)Al 1 14.32 0.23 0.053 18. LP ( 3)Cl 4 / 21. RY*( 3)Al 1 1.24 0.75 0.028 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.95431 -0.50499 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.96310 -0.54749 42(g),40(g) 3. BD ( 1)Al 1 -Cl 4 1.96310 -0.54749 41(g),40(g) 4. CR ( 1)Al 1 2.00000 -53.97896 5. CR ( 2)Al 1 1.99997 -6.45336 6. CR ( 3)Al 1 1.99992 -2.82434 7. CR ( 4)Al 1 1.99998 -2.81771 8. CR ( 5)Al 1 1.99998 -2.81804 9. LP*( 1)Al 1 0.23729 -0.11506 10. LP ( 1)Br 2 1.98290 -0.67678 19(v),24(v),40(g),28(g) 31(g),41(v),42(v) 11. LP ( 2)Br 2 1.94843 -0.31679 41(v),42(v),20(v),32(r) 36(r) 12. LP ( 3)Br 2 1.91606 -0.32042 9(v),22(v) 13. LP ( 1)Cl 3 1.98388 -0.69092 20(v),41(g),40(v),23(v) 42(v) 14. LP ( 2)Cl 3 1.94677 -0.33768 42(v),40(v),19(v),20(v) 15. LP ( 3)Cl 3 1.91792 -0.34078 9(v),21(v) 16. LP ( 1)Cl 4 1.98388 -0.69092 20(v),42(g),40(v),23(v) 41(v) 17. LP ( 2)Cl 4 1.94677 -0.33768 41(v),40(v),19(v),20(v) 18. LP ( 3)Cl 4 1.91792 -0.34078 9(v),21(v) 19. RY*( 1)Al 1 0.02347 0.47189 20. RY*( 2)Al 1 0.02013 0.54533 21. RY*( 3)Al 1 0.00549 0.40668 22. RY*( 4)Al 1 0.00520 0.39600 23. RY*( 5)Al 1 0.00279 0.24883 24. RY*( 6)Al 1 0.00261 0.28274 25. RY*( 7)Al 1 0.00017 0.24310 26. RY*( 8)Al 1 0.00000 0.46233 27. RY*( 9)Al 1 0.00000 0.14529 28. RY*( 1)Br 2 0.00008 14.30043 29. RY*( 2)Br 2 0.00009 0.51716 30. RY*( 3)Br 2 0.00002 0.57526 31. RY*( 4)Br 2 0.00002 4.78506 32. RY*( 1)Cl 3 0.00022 6.45890 33. RY*( 2)Cl 3 0.00006 0.70202 34. RY*( 3)Cl 3 0.00003 1.06419 35. RY*( 4)Cl 3 0.00001 1.27680 36. RY*( 1)Cl 4 0.00022 6.45890 37. RY*( 2)Cl 4 0.00006 0.70202 38. RY*( 3)Cl 4 0.00003 1.06419 39. RY*( 4)Cl 4 0.00001 1.27680 40. BD*( 1)Al 1 -Br 2 0.08722 0.02098 41. BD*( 1)Al 1 -Cl 3 0.09496 0.03702 42. BD*( 1)Al 1 -Cl 4 0.09496 0.03702 ------------------------------- Total Lewis 81.42486 ( 99.2986%) Valence non-Lewis 0.51443 ( 0.6274%) Rydberg non-Lewis 0.06070 ( 0.0740%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 638. 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 0.003059479 0.005299174 0.000000000 2 35 0.013678177 0.023691297 0.000000000 3 17 0.017460721 -0.029407933 0.000000000 4 17 -0.034198378 0.000417462 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034198378 RMS 0.016137994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034198378 RMS 0.021008535 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 0.08882 R2 0.00000 0.17088 R3 0.00000 0.00000 0.17088 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 0.00902 ITU= 0 Eigenvalues --- 0.00902 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.92368847D-02 EMin= 9.01551736D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.10976165 RMS(Int)= 0.00438277 Iteration 2 RMS(Cart)= 0.00384927 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.02736 0.00000 -0.21159 -0.21159 4.30485 R2 4.23299 -0.03420 0.00000 -0.15035 -0.15035 4.08264 R3 4.23299 -0.03420 0.00000 -0.15035 -0.15035 4.08264 A1 2.09440 0.00059 0.00000 0.00183 0.00183 2.09622 A2 2.09440 0.00059 0.00000 0.00183 0.00183 2.09622 A3 2.09440 -0.00118 0.00000 -0.00366 -0.00366 2.09074 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.034198 0.000450 NO RMS Force 0.021009 0.000300 NO Maximum Displacement 0.167187 0.001800 NO RMS Displacement 0.112580 0.001200 NO Predicted change in Energy=-1.022476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274256 -0.395495 0.000000 2 35 0 -2.413271 -2.368326 0.000000 3 17 0 -2.351053 1.477474 0.000000 4 17 0 0.886181 -0.391544 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.278029 0.000000 3 Cl 2.160440 3.846303 0.000000 4 Cl 2.160440 3.846303 3.738036 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 -0.523015 2 35 0 0.000000 0.000000 1.755014 3 17 0 0.000000 1.869018 -1.606655 4 17 0 0.000000 -1.869018 -1.606655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0686112 1.1748478 0.7492937 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 86.1375597230 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.95D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (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) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1296805. 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) = -285.701026806 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.1104 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 0.005942936 0.010293468 0.000000000 2 35 0.002068552 0.003582838 0.000000000 3 17 0.008833047 -0.014350632 0.000000000 4 17 -0.016844535 0.000474327 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016844535 RMS 0.007779869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016843640 RMS 0.009160219 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= -1.14D-02 DEPred=-1.02D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11187 R2 -0.00147 0.14423 R3 -0.00147 -0.02665 0.14423 A1 0.00096 0.00117 0.00117 0.24998 A2 0.00096 0.00117 0.00117 -0.00002 0.24998 A3 -0.00192 -0.00234 -0.00234 0.00003 0.00003 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24993 D1 0.00000 0.00902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.11111 0.11818 0.17088 0.25000 Eigenvalues --- 0.25006 RFO step: Lambda=-1.55353987D-03 EMin= 9.01551736D-03 Quartic linear search produced a step of 0.43897. Iteration 1 RMS(Cart)= 0.06359586 RMS(Int)= 0.00010881 Iteration 2 RMS(Cart)= 0.00019104 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.00D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30485 -0.00414 -0.09288 0.08291 -0.00998 4.29488 R2 4.08264 -0.01684 -0.06600 -0.05555 -0.12155 3.96109 R3 4.08264 -0.01684 -0.06600 -0.05555 -0.12155 3.96109 A1 2.09622 0.00069 0.00080 0.00299 0.00379 2.10001 A2 2.09622 0.00069 0.00080 0.00299 0.00379 2.10001 A3 2.09074 -0.00137 -0.00161 -0.00597 -0.00758 2.08316 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016844 0.000450 NO RMS Force 0.009160 0.000300 NO Maximum Displacement 0.110851 0.001800 NO RMS Displacement 0.063540 0.001200 NO Predicted change in Energy=-2.408305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.268566 -0.385639 0.000000 2 35 0 -2.404941 -2.353899 0.000000 3 17 0 -2.306413 1.435512 0.000000 4 17 0 0.827521 -0.373866 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.272750 0.000000 3 Cl 2.096120 3.790692 0.000000 4 Cl 2.096120 3.790692 3.618756 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 -0.531294 2 35 0 0.000000 0.000000 1.741456 3 17 0 0.000000 1.809378 -1.589534 4 17 0 0.000000 -1.809378 -1.589534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2072284 1.1951848 0.7753455 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9810288703 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.65D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (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) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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=1296805. 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) = -285.702968794 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.1099 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 -0.001961787 -0.003397914 0.000000000 2 35 0.000937105 0.001623114 0.000000000 3 17 -0.001059909 0.001795139 0.000000000 4 17 0.002084590 -0.000020339 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003397914 RMS 0.001516546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084443 RMS 0.001320888 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= -1.94D-03 DEPred=-2.41D-03 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 8.4853D-01 5.1730D-01 Trust test= 8.06D-01 RLast= 1.72D-01 DXMaxT set to 5.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11254 R2 0.00477 0.16319 R3 0.00477 -0.00769 0.16319 A1 0.00080 0.00086 0.00086 0.24998 A2 0.00080 0.00086 0.00086 -0.00002 0.24998 A3 -0.00161 -0.00172 -0.00172 0.00004 0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24993 D1 0.00000 0.00902 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.11149 0.15642 0.17088 0.25000 Eigenvalues --- 0.25002 RFO step: Lambda=-3.97822554D-05 EMin= 9.01551736D-03 Quartic linear search produced a step of -0.09306. Iteration 1 RMS(Cart)= 0.00770762 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.91D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29488 -0.00187 0.00093 -0.01879 -0.01787 4.27701 R2 3.96109 0.00208 0.01131 0.00114 0.01246 3.97355 R3 3.96109 0.00208 0.01131 0.00114 0.01246 3.97355 A1 2.10001 -0.00004 -0.00035 0.00018 -0.00017 2.09984 A2 2.10001 -0.00004 -0.00035 0.00018 -0.00017 2.09984 A3 2.08316 0.00008 0.00071 -0.00037 0.00034 2.08350 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.010409 0.001800 NO RMS Displacement 0.007708 0.001200 NO Predicted change in Energy=-4.547556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.270503 -0.388995 0.000000 2 35 0 -2.402151 -2.349067 0.000000 3 17 0 -2.311922 1.437708 0.000000 4 17 0 0.832177 -0.377538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.263296 0.000000 3 Cl 2.102711 3.787849 0.000000 4 Cl 2.102711 3.787849 3.630492 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 -0.526006 2 35 0 0.000000 0.000000 1.737290 3 17 0 0.000000 1.815246 -1.587267 4 17 0 0.000000 -1.815246 -1.587267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1929808 1.2002780 0.7757106 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.9126111795 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.703006534 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.1099 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 0.000209978 0.000363692 0.000000000 2 35 -0.000257250 -0.000445571 0.000000000 3 17 0.000076012 0.000010701 0.000000000 4 17 -0.000028739 0.000071178 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445571 RMS 0.000194263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514501 RMS 0.000213769 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= -3.77D-05 DEPred=-4.55D-05 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.6999D-01 7.5276D-02 Trust test= 8.30D-01 RLast= 2.51D-02 DXMaxT set to 5.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12944 R2 -0.00291 0.16812 R3 -0.00291 -0.00276 0.16812 A1 0.00371 -0.00114 -0.00114 0.25014 A2 0.00371 -0.00114 -0.00114 0.00014 0.25014 A3 -0.00741 0.00228 0.00228 -0.00027 -0.00027 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25055 D1 0.00000 0.00902 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00902 0.12837 0.16555 0.17088 0.25000 Eigenvalues --- 0.25171 RFO step: Lambda=-1.15371000D-06 EMin= 9.01551736D-03 Quartic linear search produced a step of -0.10464. Iteration 1 RMS(Cart)= 0.00159037 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.90D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27701 0.00051 0.00187 0.00205 0.00391 4.28092 R2 3.97355 -0.00003 -0.00130 0.00121 -0.00009 3.97346 R3 3.97355 -0.00003 -0.00130 0.00121 -0.00009 3.97346 A1 2.09984 0.00009 0.00002 0.00030 0.00032 2.10016 A2 2.09984 0.00009 0.00002 0.00030 0.00032 2.10016 A3 2.08350 -0.00019 -0.00004 -0.00060 -0.00064 2.08286 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.002996 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-1.100098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.270383 -0.388786 0.000000 2 35 0 -2.403067 -2.350652 0.000000 3 17 0 -2.311197 1.438207 0.000000 4 17 0 0.832247 -0.376661 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.265368 0.000000 3 Cl 2.102664 3.789973 0.000000 4 Cl 2.102664 3.789973 3.629736 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 -0.526660 2 35 0 0.000000 0.000000 1.738707 3 17 0 0.000000 1.814868 -1.588476 4 17 0 0.000000 -1.814868 -1.588476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1938948 1.1983588 0.7750226 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.8879956726 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.703007590 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.1099 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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 -0.000042824 -0.000074173 0.000000000 2 35 0.000023502 0.000040707 0.000000000 3 17 0.000045932 -0.000004208 0.000000000 4 17 -0.000026610 0.000037674 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074173 RMS 0.000033911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100202 RMS 0.000051635 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= -1.06D-06 DEPred=-1.10D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-03 DXNew= 8.6999D-01 1.1981D-02 Trust test= 9.60D-01 RLast= 3.99D-03 DXMaxT set to 5.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14708 R2 0.00389 0.17135 R3 0.00389 0.00048 0.17135 A1 -0.00712 -0.00101 -0.00101 0.24610 A2 -0.00712 -0.00101 -0.00101 -0.00390 0.24610 A3 0.01424 0.00202 0.00202 0.00779 0.00779 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23441 D1 0.00000 0.00902 ITU= 1 1 1 1 0 Eigenvalues --- 0.00902 0.14267 0.17088 0.17223 0.23063 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.92971942D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96333 0.03667 Iteration 1 RMS(Cart)= 0.00036064 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28092 -0.00005 -0.00014 -0.00011 -0.00025 4.28067 R2 3.97346 -0.00003 0.00000 -0.00014 -0.00014 3.97332 R3 3.97346 -0.00003 0.00000 -0.00014 -0.00014 3.97332 A1 2.10016 0.00005 -0.00001 0.00022 0.00021 2.10037 A2 2.10016 0.00005 -0.00001 0.00022 0.00021 2.10037 A3 2.08286 -0.00010 0.00002 -0.00045 -0.00042 2.08244 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-4.145462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2654 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1027 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3304 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 120.3304 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 119.3392 -DE/DX = -0.0001 ! ! 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 -1.270383 -0.388786 0.000000 2 35 0 -2.403067 -2.350652 0.000000 3 17 0 -2.311197 1.438207 0.000000 4 17 0 0.832247 -0.376661 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.265368 0.000000 3 Cl 2.102664 3.789973 0.000000 4 Cl 2.102664 3.789973 3.629736 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 -0.526660 2 35 0 0.000000 0.000000 1.738707 3 17 0 0.000000 1.814868 -1.588476 4 17 0 0.000000 -1.814868 -1.588476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1938948 1.1983588 0.7750226 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.15436 -4.24699 -2.80205 -2.79848 -2.79835 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78664 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35647 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33185 -0.32200 Alpha virt. eigenvalues -- -0.07898 -0.06239 0.04627 0.05265 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17188 0.18445 0.38090 0.39064 Alpha virt. eigenvalues -- 0.40085 0.47840 0.48398 0.52807 0.54570 Alpha virt. eigenvalues -- 0.60305 0.68931 0.72012 0.72778 0.74100 Alpha virt. eigenvalues -- 0.75225 0.76784 7.98753 8.11563 18.97701 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -56.15436 -4.24699 -2.80205 -2.79848 -2.79835 1 1 Al 1S 0.99722 -0.26240 0.00000 0.00000 -0.00008 2 2S 0.01094 1.02664 0.00000 0.00000 0.00027 3 2PX 0.00000 0.00000 0.99289 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99165 0.00000 5 2PZ -0.00002 -0.00014 0.00000 0.00000 0.99179 6 3S -0.00384 0.02717 0.00000 0.00000 -0.00086 7 3PX 0.00000 0.00000 0.02903 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03655 0.00000 9 3PZ 0.00024 -0.00077 0.00000 0.00000 0.03523 10 4S 0.00093 -0.00720 0.00000 0.00000 -0.00046 11 4PX 0.00000 0.00000 -0.00855 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00720 0.00000 13 4PZ 0.00011 -0.00021 0.00000 0.00000 -0.00761 14 5D 0 -0.00008 0.00041 0.00000 0.00000 0.00242 15 5D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.00394 0.00000 17 5D+2 0.00034 -0.00143 0.00000 0.00000 0.00193 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.00002 -0.00004 0.00000 0.00000 0.00021 20 2S 0.00021 -0.00055 0.00000 0.00000 -0.00208 21 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 23 3PZ -0.00010 0.00008 0.00000 0.00000 -0.00040 24 4PX 0.00000 0.00000 0.00011 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 -0.00075 0.00000 26 4PZ -0.00038 0.00182 0.00000 0.00000 0.00442 27 3 Cl 1S -0.00018 0.00028 0.00000 0.00127 -0.00076 28 2S 0.00069 -0.00177 0.00000 -0.00415 0.00238 29 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 30 3PY 0.00000 -0.00030 0.00000 -0.00121 0.00090 31 3PZ 0.00002 0.00014 0.00000 0.00088 -0.00028 32 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 33 4PY -0.00063 0.00239 0.00000 0.00400 -0.00287 34 4PZ 0.00031 -0.00127 0.00000 -0.00296 0.00082 35 4 Cl 1S -0.00018 0.00028 0.00000 -0.00127 -0.00076 36 2S 0.00069 -0.00177 0.00000 0.00415 0.00238 37 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 38 3PY 0.00000 0.00030 0.00000 -0.00121 -0.00090 39 3PZ 0.00002 0.00014 0.00000 -0.00088 -0.00028 40 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 41 4PY 0.00063 -0.00239 0.00000 0.00400 0.00287 42 4PZ 0.00031 -0.00127 0.00000 0.00296 0.00082 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84324 -0.83038 -0.78664 -0.46681 -0.40677 1 1 Al 1S 0.01837 0.00000 0.00875 0.04327 0.00000 2 2S -0.08794 0.00000 -0.04157 -0.20128 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06507 0.00000 0.00000 -0.13136 5 2PZ 0.03061 0.00000 -0.05180 0.01179 0.00000 6 3S 0.17026 0.00000 0.08246 0.51781 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.12277 0.00000 0.00000 0.33688 9 3PZ -0.05614 0.00000 0.09663 -0.02390 0.00000 10 4S -0.01689 0.00000 -0.00341 0.00603 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01950 0.00000 0.00000 -0.03437 13 4PZ 0.00919 0.00000 -0.01632 0.00048 0.00000 14 5D 0 -0.00339 0.00000 0.03413 0.01478 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.04725 0.00000 0.00000 -0.06772 17 5D+2 -0.03700 0.00000 0.00676 -0.04103 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.03324 0.00000 0.27282 -0.05603 0.00000 20 2S 0.08738 0.00000 0.71570 -0.17656 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00207 0.00000 0.00000 0.08059 23 3PZ -0.01740 0.00000 -0.07253 -0.18650 0.00000 24 4PX 0.00000 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22 3PY 0.00000 0.00846 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00661 0.01995 0.00000 24 4PX 0.01333 0.00000 0.00000 0.00000 0.01133 25 4PY 0.00000 0.02196 0.00000 0.00000 0.00000 26 4PZ 0.00000 0.00000 -0.00787 0.00982 0.00000 27 3 Cl 1S 0.00000 -0.00321 -0.00133 0.00018 0.00000 28 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 29 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 30 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 31 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 32 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 33 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 34 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 35 4 Cl 1S 0.00000 -0.00321 -0.00133 0.00018 0.00000 36 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 37 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 38 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 39 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 40 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 41 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 42 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 16 17 18 19 20 16 5D-1 0.03013 17 5D+2 0.00000 0.01239 18 5D-2 0.00000 0.00000 0.00971 19 2 Br 1S 0.00000 0.00000 0.00000 0.16386 20 2S 0.00000 0.00000 0.00000 0.31631 1.17909 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00562 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY 0.01095 0.00000 0.00000 0.00000 0.00000 26 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00001 28 2S 0.00212 0.00088 0.00000 0.00001 0.00014 29 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 30 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 31 3PZ 0.00049 0.00505 0.00000 0.00000 -0.00005 32 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 33 4PY 0.01327 0.00100 0.00000 0.00000 0.00019 34 4PZ -0.00002 0.00643 0.00000 -0.00003 -0.00093 35 4 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00001 36 2S 0.00212 0.00088 0.00000 0.00001 0.00014 37 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 38 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 39 3PZ 0.00049 0.00505 0.00000 0.00000 -0.00005 40 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 41 4PY 0.01327 0.00100 0.00000 0.00000 0.00019 42 4PZ -0.00002 0.00643 0.00000 -0.00003 -0.00093 21 22 23 24 25 21 3PX 0.56915 22 3PY 0.00000 0.59580 23 3PZ 0.00000 0.00000 0.46707 24 4PX 0.36505 0.00000 0.00000 0.50824 25 4PY 0.00000 0.37237 0.00000 0.00000 0.50414 26 4PZ 0.00000 0.00000 0.22269 0.00000 0.00000 27 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 28 2S 0.00000 -0.00010 -0.00005 0.00000 -0.00113 29 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 32 4PX -0.00005 0.00000 0.00000 -0.00104 0.00000 33 4PY 0.00000 -0.00003 -0.00022 0.00000 -0.00007 34 4PZ 0.00000 -0.00031 -0.00059 0.00000 -0.00308 35 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 36 2S 0.00000 -0.00010 -0.00005 0.00000 -0.00113 37 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 40 4PX -0.00005 0.00000 0.00000 -0.00104 0.00000 41 4PY 0.00000 -0.00003 -0.00022 0.00000 -0.00007 42 4PZ 0.00000 -0.00031 -0.00059 0.00000 -0.00308 26 27 28 29 30 26 4PZ 0.23215 27 3 Cl 1S -0.00010 0.72390 28 2S -0.00035 0.43221 0.37608 29 3PX 0.00000 0.00000 0.00000 0.52668 30 3PY -0.00024 0.00000 0.00000 0.00000 0.48143 31 3PZ -0.00070 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.34903 0.00000 33 4PY -0.00148 0.00000 0.00000 0.00000 0.26222 34 4PZ -0.00483 0.00000 0.00000 0.00000 0.00000 35 4 Cl 1S -0.00010 0.00000 0.00003 0.00000 0.00000 36 2S -0.00035 0.00003 0.00023 0.00000 -0.00011 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00024 0.00000 -0.00011 0.00000 0.00000 39 3PZ -0.00070 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 41 4PY -0.00148 -0.00011 -0.00125 0.00000 -0.00075 42 4PZ -0.00483 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.52434 32 4PX 0.00000 0.56964 33 4PY 0.00000 0.00000 0.35895 34 4PZ 0.32410 0.00000 0.00000 0.49868 35 4 Cl 1S 0.00000 0.00000 -0.00011 0.00000 0.72390 36 2S 0.00000 0.00000 -0.00125 0.00000 0.43221 37 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00075 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4PX 0.00000 -0.00085 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 -0.00753 0.00000 0.00000 42 4PZ -0.00001 0.00000 0.00000 -0.00016 0.00000 36 37 38 39 40 36 2S 0.37608 37 3PX 0.00000 0.52668 38 3PY 0.00000 0.00000 0.48143 39 3PZ 0.00000 0.00000 0.00000 0.52434 40 4PX 0.00000 0.34903 0.00000 0.00000 0.56964 41 4PY 0.00000 0.00000 0.26222 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.32410 0.00000 41 42 41 4PY 0.35895 42 4PZ 0.00000 0.49868 Gross orbital populations: 1 1 1 Al 1S 1.99973 2 2S 1.99573 3 2PX 1.98679 4 2PY 1.98804 5 2PZ 1.98808 6 3S 0.86272 7 3PX 0.23077 8 3PY 0.50288 9 3PZ 0.51522 10 4S -0.02053 11 4PX 0.09510 12 4PY 0.02617 13 4PZ 0.01619 14 5D 0 0.08464 15 5D+1 0.03554 16 5D-1 0.11514 17 5D+2 0.04901 18 5D-2 0.03987 19 2 Br 1S 0.48130 20 2S 1.47752 21 3PX 0.95441 22 3PY 0.98734 23 3PZ 0.81991 24 4PX 0.92094 25 4PY 0.91673 26 4PZ 0.59273 27 3 Cl 1S 1.16628 28 2S 0.77256 29 3PX 0.89376 30 3PY 0.82934 31 3PZ 0.88881 32 4PX 0.97453 33 4PY 0.74724 34 4PZ 0.89649 35 4 Cl 1S 1.16628 36 2S 0.77256 37 3PX 0.89376 38 3PY 0.82934 39 3PZ 0.88881 40 4PX 0.97453 41 4PY 0.74724 42 4PZ 0.89649 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296644 0.409538 0.402457 0.402457 2 Br 0.409538 6.772341 -0.015502 -0.015502 3 Cl 0.402457 -0.015502 6.794832 -0.012772 4 Cl 0.402457 -0.015502 -0.012772 6.794832 Mulliken charges: 1 1 Al 0.488905 2 Br -0.150876 3 Cl -0.169015 4 Cl -0.169015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488905 2 Br -0.150876 3 Cl -0.169015 4 Cl -0.169015 Electronic spatial extent (au): = 499.1901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3526 Tot= 0.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9593 YY= -57.1507 ZZ= -56.1908 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8076 YY= -3.3837 ZZ= -2.4239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0312 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9127 YYYY= -550.4414 ZZZZ= -723.1145 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4922 XXZZ= -131.7247 YYZZ= -221.8315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788799567259D+01 E-N=-8.397079926190D+02 KE= 2.574038497390D+02 Symmetry A1 KE= 2.072624285519D+02 Symmetry A2 KE= 1.738198926538D+00 Symmetry B1 KE= 2.256810099217D+01 Symmetry B2 KE= 2.583512126838D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.154359 79.225012 2 (A1)--O -4.246994 10.838194 3 (B1)--O -2.802046 9.821134 4 (B2)--O -2.798477 9.799643 5 (A1)--O -2.798353 9.802047 6 (A1)--O -0.843240 0.583118 7 (B2)--O -0.830378 0.588652 8 (A1)--O -0.786642 0.496186 9 (A1)--O -0.466808 1.004481 10 (B2)--O -0.406768 0.975477 11 (A1)--O -0.396402 0.842224 12 (B1)--O -0.372357 0.795542 13 (A1)--O -0.356466 0.839952 14 (A2)--O -0.353300 0.869099 15 (B2)--O -0.350283 0.827008 16 (B1)--O -0.331850 0.667375 17 (B2)--O -0.322005 0.726781 18 (A1)--V -0.078979 1.099327 19 (B1)--V -0.062395 0.953213 20 (B2)--V 0.046270 0.662506 21 (A1)--V 0.052650 0.691126 22 (A1)--V 0.091372 0.945964 23 (B1)--V 0.141767 0.911848 24 (A1)--V 0.171877 1.476043 25 (B2)--V 0.184447 1.470099 26 (A1)--V 0.380904 1.043719 27 (B1)--V 0.390636 1.228767 28 (A2)--V 0.400849 1.256520 29 (A1)--V 0.478404 1.300306 30 (B2)--V 0.483975 1.383603 31 (B1)--V 0.528068 1.178434 32 (B2)--V 0.545698 1.212100 33 (A1)--V 0.603052 1.513279 34 (A2)--V 0.689313 1.605877 35 (A1)--V 0.720122 1.685040 36 (B2)--V 0.727783 1.672661 37 (A1)--V 0.741005 1.722505 38 (B1)--V 0.752245 1.662648 39 (B2)--V 0.767844 1.868197 40 (B2)--V 7.987531 2.875717 41 (A1)--V 8.115633 2.909789 42 (A1)--V 18.977013 4.336760 Total kinetic energy from orbitals= 2.574038497390D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: MONOMER OPT AND FREQ Storage needed: 5544 in NPA, 7216 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 -54.25516 2 Al 1 S Cor( 2S) 1.99994 -6.11377 3 Al 1 S Val( 3S) 0.65592 -0.21882 4 Al 1 S Ryd( 4S) 0.00010 0.15454 5 Al 1 px Cor( 2p) 1.99986 -2.80120 6 Al 1 px Val( 3p) 0.27054 -0.09852 7 Al 1 px Ryd( 4p) 0.00075 0.13695 8 Al 1 py Cor( 2p) 1.99996 -2.79419 9 Al 1 py Val( 3p) 0.31462 0.06922 10 Al 1 py Ryd( 4p) 0.00571 0.20957 11 Al 1 pz Cor( 2p) 1.99996 -2.79467 12 Al 1 pz Val( 3p) 0.34460 0.05180 13 Al 1 pz Ryd( 4p) 0.00827 0.22073 14 Al 1 dxy Ryd( 3d) 0.00770 0.41517 15 Al 1 dxz Ryd( 3d) 0.00729 0.40591 16 Al 1 dyz Ryd( 3d) 0.01805 0.58205 17 Al 1 dx2y2 Ryd( 3d) 0.00726 0.58330 18 Al 1 dz2 Ryd( 3d) 0.01572 0.51743 19 Br 2 S Val( 4S) 1.91053 -0.72733 20 Br 2 S Ryd( 5S) 0.00010 18.70409 21 Br 2 px Val( 4p) 1.90304 -0.32004 22 Br 2 px Ryd( 5p) 0.00041 0.52154 23 Br 2 py Val( 4p) 1.93992 -0.31538 24 Br 2 py Ryd( 5p) 0.00015 0.58432 25 Br 2 pz Val( 4p) 1.63972 -0.33618 26 Br 2 pz Ryd( 5p) 0.00120 0.56863 27 Cl 3 S Val( 3S) 1.90682 -0.76765 28 Cl 3 S Ryd( 4S) 0.00031 7.59891 29 Cl 3 px Val( 3p) 1.90494 -0.34499 30 Cl 3 px Ryd( 4p) 0.00027 0.70555 31 Cl 3 py Val( 3p) 1.77761 -0.36149 32 Cl 3 py Ryd( 4p) 0.00058 0.86470 33 Cl 3 pz Val( 3p) 1.88355 -0.34808 34 Cl 3 pz Ryd( 4p) 0.00026 0.78824 35 Cl 4 S Val( 3S) 1.90682 -0.76765 36 Cl 4 S Ryd( 4S) 0.00031 7.59891 37 Cl 4 px Val( 3p) 1.90494 -0.34499 38 Cl 4 px Ryd( 4p) 0.00027 0.70555 39 Cl 4 py Val( 3p) 1.77761 -0.36149 40 Cl 4 py Ryd( 4p) 0.00058 0.86470 41 Cl 4 pz Val( 3p) 1.88355 -0.34808 42 Cl 4 pz Ryd( 4p) 0.00026 0.78824 [ 48 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34375 9.99972 1.58568 0.07085 11.65625 Br 2 -0.39506 28.00000 7.39321 0.00185 35.39506 Cl 3 -0.47434 10.00000 7.47292 0.00143 17.47434 Cl 4 -0.47434 10.00000 7.47292 0.00143 17.47434 ======================================================================= * Total * 0.00000 57.99972 23.92473 0.07556 82.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 9.99972 ( 99.9972% of 10) Valence 23.92473 ( 99.6864% of 24) Natural Minimal Basis 81.92444 ( 99.9079% of 82) Natural Rydberg Basis 0.07556 ( 0.0921% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.93)3d( 0.06)4p( 0.01) Br 2 [core]4S( 1.91)4p( 5.48) Cl 3 [core]3S( 1.91)3p( 5.57) Cl 4 [core]3S( 1.91)3p( 5.57) 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 81.40927 0.59073 5 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 48.00000 Core 9.99972 ( 99.997% of 10) Valence Lewis 23.40956 ( 97.540% of 24) ================== ============================ Total Lewis 81.40927 ( 99.280% of 82) ----------------------------------------------------- Valence non-Lewis 0.51646 ( 0.630% of 82) Rydberg non-Lewis 0.07427 ( 0.091% of 82) ================== ============================ Total non-Lewis 0.59073 ( 0.720% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97137) BD ( 1)Al 1 -Br 2 ( 21.31%) 0.4616*Al 1 s( 33.38%)p 1.91( 63.76%)d 0.09( 2.87%) 0.0000 0.0000 -0.5777 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7946 0.0789 0.0000 0.0000 0.0000 -0.0489 -0.1621 ( 78.69%) 0.8871*Br 2 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 2. (1.97722) BD ( 1)Al 1 -Cl 3 ( 17.51%) 0.4185*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 -0.5748 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 0.3993 -0.0346 0.0000 0.0000 0.1497 0.0804 0.0502 ( 82.49%) 0.9082*Cl 3 s( 22.86%)p 3.37( 77.14%) -0.4781 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 3. (1.97722) BD ( 1)Al 1 -Cl 4 ( 17.51%) 0.4185*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 0.5748 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 -0.3993 0.0346 0.0000 0.0000 0.1497 -0.0804 -0.0502 ( 82.49%) 0.9082*Cl 4 s( 22.86%)p 3.37( 77.14%) 0.4781 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 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. (1.99994) 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. (0.27124) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 10. (1.98365) LP ( 1)Br 2 s( 82.45%)p 0.21( 17.55%) 0.9080 0.0014 0.0000 0.0000 0.0000 0.0000 0.4189 0.0019 11. (1.94005) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 12. (1.90334) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0125 0.0000 0.0000 0.0000 0.0000 13. (1.98433) LP ( 1)Cl 3 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 0.4122 0.0024 -0.2422 -0.0014 14. (1.93890) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0006 -0.0002 0.0000 0.0000 0.5056 -0.0032 0.8627 -0.0055 15. (1.90512) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 16. (1.98433) LP ( 1)Cl 4 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 -0.4122 -0.0024 -0.2422 -0.0014 17. (1.93890) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0006 -0.0002 0.0000 0.0000 -0.5056 0.0032 0.8627 -0.0055 18. (1.90512) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 19. (0.02780) RY*( 1)Al 1 s( 0.06%)p99.99( 30.26%)d99.99( 69.68%) 0.0000 0.0000 0.0018 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2216 0.5035 0.0000 0.0000 0.0000 -0.4211 -0.7207 20. (0.02504) RY*( 2)Al 1 s( 0.00%)p 1.00( 22.30%)d 3.49( 77.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2232 0.4161 0.0000 0.0000 0.0000 0.0000 0.0000 0.8815 0.0000 0.0000 21. (0.00770) 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 22. (0.00734) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 0.0000 0.0000 0.0000 23. (0.00273) RY*( 5)Al 1 s( 0.65%)p99.99( 73.18%)d40.10( 26.16%) 0.0000 0.0000 0.0061 0.0805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 0.8551 0.0000 0.0000 0.0000 0.2639 0.4382 24. (0.00259) RY*( 6)Al 1 s( 0.00%)p 1.00( 82.19%)d 0.22( 17.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 0.9063 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4220 0.0000 0.0000 25. (0.00008) RY*( 7)Al 1 s( 73.31%)p 0.01( 0.45%)d 0.36( 26.24%) 26. (0.00001) RY*( 8)Al 1 s( 26.53%)p 0.01( 0.22%)d 2.76( 73.25%) 27. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 28. (0.00011) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0125 0.9999 0.0000 0.0000 0.0000 0.0000 29. (0.00009) RY*( 2)Br 2 s( 79.98%)p 0.25( 20.02%) 30. (0.00002) RY*( 3)Br 2 s( 20.02%)p 3.99( 79.98%) 31. (0.00001) RY*( 4)Br 2 s( 0.00%)p 1.00(100.00%) 32. (0.00025) RY*( 1)Cl 3 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 -0.0031 0.3992 0.0013 -0.3568 33. (0.00008) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3)Cl 3 s( 9.23%)p 9.84( 90.77%) 35. (0.00001) RY*( 4)Cl 3 s( 19.44%)p 4.15( 80.56%) 36. (0.00025) RY*( 1)Cl 4 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 0.0031 -0.3992 0.0013 -0.3568 37. (0.00008) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3)Cl 4 s( 9.23%)p 9.84( 90.77%) 39. (0.00001) RY*( 4)Cl 4 s( 19.44%)p 4.15( 80.56%) 40. (0.07765) BD*( 1)Al 1 -Br 2 ( 78.69%) 0.8871*Al 1 s( 33.38%)p 1.91( 63.76%)d 0.09( 2.87%) 0.0000 0.0000 -0.5777 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7946 0.0789 0.0000 0.0000 0.0000 -0.0489 -0.1621 ( 21.31%) -0.4616*Br 2 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 41. (0.08378) BD*( 1)Al 1 -Cl 3 ( 82.49%) 0.9082*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 -0.5748 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 0.3993 -0.0346 0.0000 0.0000 0.1497 0.0804 0.0502 ( 17.51%) -0.4185*Cl 3 s( 22.86%)p 3.37( 77.14%) -0.4781 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 42. (0.08378) BD*( 1)Al 1 -Cl 4 ( 82.49%) 0.9082*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 0.5748 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 -0.3993 0.0346 0.0000 0.0000 0.1497 -0.0804 -0.0502 ( 17.51%) -0.4185*Cl 4 s( 22.86%)p 3.37( 77.14%) 0.4781 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 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 ======================================================================================== 9. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.4 90.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 4 -- -- 30.4 270.0 -- -- -- -- 18. 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 / 41. BD*( 1)Al 1 -Cl 3 3.56 0.66 0.044 1. BD ( 1)Al 1 -Br 2 / 42. BD*( 1)Al 1 -Cl 4 3.56 0.66 0.044 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Br 2 2.60 0.69 0.038 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Cl 4 3.08 0.73 0.043 3. BD ( 1)Al 1 -Cl 4 / 40. BD*( 1)Al 1 -Br 2 2.60 0.69 0.038 3. BD ( 1)Al 1 -Cl 4 / 41. BD*( 1)Al 1 -Cl 3 3.08 0.73 0.043 6. CR ( 3)Al 1 / 9. LP*( 1)Al 1 0.53 2.70 0.036 10. LP ( 1)Br 2 / 19. RY*( 1)Al 1 1.86 1.14 0.041 10. LP ( 1)Br 2 / 23. RY*( 5)Al 1 0.79 0.91 0.024 10. LP ( 1)Br 2 / 29. RY*( 2)Br 2 0.69 16.66 0.096 10. LP ( 1)Br 2 / 30. RY*( 3)Br 2 0.52 3.92 0.041 10. LP ( 1)Br 2 / 41. BD*( 1)Al 1 -Cl 3 0.72 0.77 0.021 10. LP ( 1)Br 2 / 42. BD*( 1)Al 1 -Cl 4 0.72 0.77 0.021 11. LP ( 2)Br 2 / 20. RY*( 2)Al 1 3.53 0.86 0.050 11. LP ( 2)Br 2 / 32. RY*( 1)Cl 3 0.80 7.04 0.068 11. LP ( 2)Br 2 / 36. RY*( 1)Cl 4 0.80 7.04 0.068 11. LP ( 2)Br 2 / 41. BD*( 1)Al 1 -Cl 3 6.32 0.44 0.047 11. LP ( 2)Br 2 / 42. BD*( 1)Al 1 -Cl 4 6.32 0.44 0.047 12. LP ( 3)Br 2 / 9. LP*( 1)Al 1 17.46 0.22 0.058 12. LP ( 3)Br 2 / 22. RY*( 4)Al 1 2.06 0.72 0.035 13. LP ( 1)Cl 3 / 20. RY*( 2)Al 1 0.97 1.21 0.031 13. LP ( 1)Cl 3 / 40. BD*( 1)Al 1 -Br 2 0.79 0.75 0.022 13. LP ( 1)Cl 3 / 42. BD*( 1)Al 1 -Cl 4 0.69 0.78 0.021 14. LP ( 2)Cl 3 / 19. RY*( 1)Al 1 3.26 0.83 0.047 14. LP ( 2)Cl 3 / 20. RY*( 2)Al 1 1.04 0.89 0.027 14. LP ( 2)Cl 3 / 29. RY*( 2)Br 2 0.62 16.35 0.092 14. LP ( 2)Cl 3 / 36. RY*( 1)Cl 4 0.74 7.07 0.065 14. LP ( 2)Cl 3 / 40. BD*( 1)Al 1 -Br 2 6.25 0.43 0.046 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Cl 4 6.82 0.46 0.050 15. LP ( 3)Cl 3 / 9. LP*( 1)Al 1 18.57 0.24 0.063 15. LP ( 3)Cl 3 / 21. RY*( 3)Al 1 1.78 0.76 0.034 15. LP ( 3)Cl 3 / 22. RY*( 4)Al 1 0.61 0.75 0.019 16. LP ( 1)Cl 4 / 20. RY*( 2)Al 1 0.97 1.21 0.031 16. LP ( 1)Cl 4 / 40. BD*( 1)Al 1 -Br 2 0.79 0.75 0.022 16. LP ( 1)Cl 4 / 41. BD*( 1)Al 1 -Cl 3 0.69 0.78 0.021 17. LP ( 2)Cl 4 / 19. RY*( 1)Al 1 3.26 0.83 0.047 17. LP ( 2)Cl 4 / 20. RY*( 2)Al 1 1.04 0.89 0.027 17. LP ( 2)Cl 4 / 29. RY*( 2)Br 2 0.62 16.35 0.092 17. LP ( 2)Cl 4 / 32. RY*( 1)Cl 3 0.74 7.07 0.065 17. LP ( 2)Cl 4 / 40. BD*( 1)Al 1 -Br 2 6.25 0.43 0.046 17. LP ( 2)Cl 4 / 41. BD*( 1)Al 1 -Cl 3 6.82 0.46 0.050 18. LP ( 3)Cl 4 / 9. LP*( 1)Al 1 18.57 0.24 0.063 18. LP ( 3)Cl 4 / 21. RY*( 3)Al 1 1.78 0.76 0.034 18. LP ( 3)Cl 4 / 22. RY*( 4)Al 1 0.61 0.75 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.97137 -0.54333 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.97722 -0.60460 42(g),40(g) 3. BD ( 1)Al 1 -Cl 4 1.97722 -0.60460 41(g),40(g) 4. CR ( 1)Al 1 2.00000 -54.25516 5. CR ( 2)Al 1 1.99994 -6.11377 6. CR ( 3)Al 1 1.99986 -2.80120 9(g) 7. CR ( 4)Al 1 1.99996 -2.79419 8. CR ( 5)Al 1 1.99996 -2.79467 9. LP*( 1)Al 1 0.27124 -0.10119 10. LP ( 1)Br 2 1.98365 -0.65276 19(v),23(v),41(v),42(v) 29(g),30(g) 11. LP ( 2)Br 2 1.94005 -0.31559 41(v),42(v),20(v),32(r) 36(r) 12. LP ( 3)Br 2 1.90334 -0.32020 9(v),22(v) 13. LP ( 1)Cl 3 1.98433 -0.65961 20(v),40(v),42(v) 14. LP ( 2)Cl 3 1.93890 -0.34092 42(v),40(v),19(v),20(v) 36(r),29(r) 15. LP ( 3)Cl 3 1.90512 -0.34509 9(v),21(v),22(v) 16. LP ( 1)Cl 4 1.98433 -0.65961 20(v),40(v),41(v) 17. LP ( 2)Cl 4 1.93890 -0.34092 41(v),40(v),19(v),20(v) 32(r),29(r) 18. LP ( 3)Cl 4 1.90512 -0.34509 9(v),21(v),22(v) 19. RY*( 1)Al 1 0.02780 0.48477 20. RY*( 2)Al 1 0.02504 0.54667 21. RY*( 3)Al 1 0.00770 0.41517 22. RY*( 4)Al 1 0.00734 0.40383 23. RY*( 5)Al 1 0.00273 0.25933 24. RY*( 6)Al 1 0.00259 0.22210 25. RY*( 7)Al 1 0.00008 0.22812 26. RY*( 8)Al 1 0.00001 0.48479 27. RY*( 9)Al 1 0.00000 0.14170 28. RY*( 1)Br 2 0.00011 0.52170 29. RY*( 2)Br 2 0.00009 16.00467 30. RY*( 3)Br 2 0.00002 3.26751 31. RY*( 4)Br 2 0.00001 0.58454 32. RY*( 1)Cl 3 0.00025 6.72778 33. RY*( 2)Cl 3 0.00008 0.70565 34. RY*( 3)Cl 3 0.00003 0.98947 35. RY*( 4)Cl 3 0.00001 1.53532 36. RY*( 1)Cl 4 0.00025 6.72778 37. RY*( 2)Cl 4 0.00008 0.70565 38. RY*( 3)Cl 4 0.00003 0.98947 39. RY*( 4)Cl 4 0.00001 1.53532 40. BD*( 1)Al 1 -Br 2 0.07765 0.08920 41. BD*( 1)Al 1 -Cl 3 0.08378 0.12116 42. BD*( 1)Al 1 -Cl 4 0.08378 0.12116 ------------------------------- Total Lewis 81.40927 ( 99.2796%) Valence non-Lewis 0.51646 ( 0.6298%) Rydberg non-Lewis 0.07427 ( 0.0906%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|Gen|Al1Br1Cl2|JFG17|03- May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity pseu do=read gfinput||MONOMER OPT AND FREQ||0,1|Al,-1.2703826897,-0.3887858 512,0.|Br,-2.4030665727,-2.3506518676,0.|Cl,-2.3111967287,1.4382070866 ,0.|Cl,0.8322466266,-0.3766607974,0.||Version=EM64W-G09RevD.01|State=1 -A1|HF=-285.7030076|RMSD=5.342e-009|RMSF=3.391e-005|Dipole=-0.069362,- 0.1201385,0.|Quadrupole=-2.3373047,-1.9805059,4.3178106,0.3089968,0.,0 .|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 14:25:01 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: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT.chk" -------------------- MONOMER OPT AND FREQ -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.2703826897,-0.3887858512,0. Br,0,-2.4030665727,-2.3506518676,0. Cl,0,-2.3111967287,1.4382070866,0. Cl,0,0.8322466266,-0.3766607974,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2654 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1027 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3304 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.3304 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.3392 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 -1.270383 -0.388786 0.000000 2 35 0 -2.403067 -2.350652 0.000000 3 17 0 -2.311197 1.438207 0.000000 4 17 0 0.832247 -0.376661 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.265368 0.000000 3 Cl 2.102664 3.789973 0.000000 4 Cl 2.102664 3.789973 3.629736 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 -0.526660 2 35 0 0.000000 0.000000 1.738707 3 17 0 0.000000 1.814868 -1.588476 4 17 0 0.000000 -1.814868 -1.588476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1938948 1.1983588 0.7750226 Basis read from chk: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\ JFG_MONOMER_INPUT.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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 42 basis functions, 88 primitive gaussians, 43 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 87.8879956726 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= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 42 RedAO= T EigKep= 4.68D-02 NBF= 19 3 8 12 NBsUse= 42 1.00D-06 EigRej= -1.00D+00 NBFU= 19 3 8 12 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_MONOMER_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1296805. 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) = -285.703007590 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.1099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 42 NOA= 17 NOB= 17 NVA= 25 NVB= 25 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. 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=1271859. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.54D-15 8.33D-09 XBig12= 5.98D+01 3.83D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.54D-15 8.33D-09 XBig12= 5.87D+00 7.33D-01. 12 vectors produced by pass 2 Test12= 3.54D-15 8.33D-09 XBig12= 4.50D-02 6.74D-02. 12 vectors produced by pass 3 Test12= 3.54D-15 8.33D-09 XBig12= 1.78D-04 3.91D-03. 12 vectors produced by pass 4 Test12= 3.54D-15 8.33D-09 XBig12= 3.98D-07 1.88D-04. 6 vectors produced by pass 5 Test12= 3.54D-15 8.33D-09 XBig12= 4.18D-10 8.21D-06. 2 vectors produced by pass 6 Test12= 3.54D-15 8.33D-09 XBig12= 5.62D-13 2.56D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 45.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.15436 -4.24699 -2.80205 -2.79848 -2.79835 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78664 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35647 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33185 -0.32200 Alpha virt. eigenvalues -- -0.07898 -0.06239 0.04627 0.05265 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17188 0.18445 0.38090 0.39064 Alpha virt. eigenvalues -- 0.40085 0.47840 0.48398 0.52807 0.54570 Alpha virt. eigenvalues -- 0.60305 0.68931 0.72012 0.72778 0.74100 Alpha virt. eigenvalues -- 0.75225 0.76784 7.98753 8.11563 18.97701 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -56.15436 -4.24699 -2.80205 -2.79848 -2.79835 1 1 Al 1S 0.99722 -0.26240 0.00000 0.00000 -0.00008 2 2S 0.01094 1.02664 0.00000 0.00000 0.00027 3 2PX 0.00000 0.00000 0.99289 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99165 0.00000 5 2PZ -0.00002 -0.00014 0.00000 0.00000 0.99179 6 3S -0.00384 0.02717 0.00000 0.00000 -0.00086 7 3PX 0.00000 0.00000 0.02903 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03655 0.00000 9 3PZ 0.00024 -0.00077 0.00000 0.00000 0.03523 10 4S 0.00093 -0.00720 0.00000 0.00000 -0.00046 11 4PX 0.00000 0.00000 -0.00855 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00720 0.00000 13 4PZ 0.00011 -0.00021 0.00000 0.00000 -0.00761 14 5D 0 -0.00008 0.00041 0.00000 0.00000 0.00242 15 5D+1 0.00000 0.00000 -0.00005 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.00394 0.00000 17 5D+2 0.00034 -0.00143 0.00000 0.00000 0.00193 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.00002 -0.00004 0.00000 0.00000 0.00021 20 2S 0.00021 -0.00055 0.00000 0.00000 -0.00208 21 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 23 3PZ -0.00010 0.00008 0.00000 0.00000 -0.00040 24 4PX 0.00000 0.00000 0.00011 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 -0.00075 0.00000 26 4PZ -0.00038 0.00182 0.00000 0.00000 0.00442 27 3 Cl 1S -0.00018 0.00028 0.00000 0.00127 -0.00076 28 2S 0.00069 -0.00177 0.00000 -0.00415 0.00238 29 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 30 3PY 0.00000 -0.00030 0.00000 -0.00121 0.00090 31 3PZ 0.00002 0.00014 0.00000 0.00088 -0.00028 32 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 33 4PY -0.00063 0.00239 0.00000 0.00400 -0.00287 34 4PZ 0.00031 -0.00127 0.00000 -0.00296 0.00082 35 4 Cl 1S -0.00018 0.00028 0.00000 -0.00127 -0.00076 36 2S 0.00069 -0.00177 0.00000 0.00415 0.00238 37 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 38 3PY 0.00000 0.00030 0.00000 -0.00121 -0.00090 39 3PZ 0.00002 0.00014 0.00000 -0.00088 -0.00028 40 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 41 4PY 0.00063 -0.00239 0.00000 0.00400 0.00287 42 4PZ 0.00031 -0.00127 0.00000 0.00296 0.00082 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84324 -0.83038 -0.78664 -0.46681 -0.40677 1 1 Al 1S 0.01837 0.00000 0.00875 0.04327 0.00000 2 2S -0.08794 0.00000 -0.04157 -0.20128 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06507 0.00000 0.00000 -0.13136 5 2PZ 0.03061 0.00000 -0.05180 0.01179 0.00000 6 3S 0.17026 0.00000 0.08246 0.51781 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.12277 0.00000 0.00000 0.33688 9 3PZ -0.05614 0.00000 0.09663 -0.02390 0.00000 10 4S -0.01689 0.00000 -0.00341 0.00603 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01950 0.00000 0.00000 -0.03437 13 4PZ 0.00919 0.00000 -0.01632 0.00048 0.00000 14 5D 0 -0.00339 0.00000 0.03413 0.01478 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.04725 0.00000 0.00000 -0.06772 17 5D+2 -0.03700 0.00000 0.00676 -0.04103 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.03324 0.00000 0.27282 -0.05603 0.00000 20 2S 0.08738 0.00000 0.71570 -0.17656 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00207 0.00000 0.00000 0.08059 23 3PZ -0.01740 0.00000 -0.07253 -0.18650 0.00000 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY 0.00000 0.00183 0.00000 0.00000 0.07627 26 4PZ -0.00861 0.00000 -0.02211 -0.12436 0.00000 27 3 Cl 1S 0.39755 0.41458 -0.06535 -0.13343 -0.09231 28 2S 0.26333 0.27353 -0.04433 -0.14868 -0.12630 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY -0.05291 -0.04608 0.00415 -0.21517 -0.26029 31 3PZ 0.02980 0.02873 -0.00013 0.12306 0.22392 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.02269 -0.01424 -0.00048 -0.16758 -0.19856 34 4PZ 0.01272 0.00955 0.00389 0.09478 0.18892 35 4 Cl 1S 0.39755 -0.41458 -0.06535 -0.13343 0.09231 36 2S 0.26333 -0.27353 -0.04433 -0.14868 0.12630 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.05291 -0.04608 -0.00415 0.21517 -0.26029 39 3PZ 0.02980 -0.02873 -0.00013 0.12306 -0.22392 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.02269 -0.01424 0.00048 0.16758 -0.19856 42 4PZ 0.01272 -0.00955 0.00389 0.09478 -0.18892 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.39640 -0.37236 -0.35647 -0.35330 -0.35028 1 1 Al 1S -0.00499 0.00000 -0.00241 0.00000 0.00000 2 2S 0.02323 0.00000 0.01122 0.00000 0.00000 3 2PX 0.00000 -0.08018 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00268 5 2PZ 0.12910 0.00000 0.02537 0.00000 0.00000 6 3S -0.06161 0.00000 -0.03110 0.00000 0.00000 7 3PX 0.00000 0.20397 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00787 9 3PZ -0.33617 0.00000 -0.07237 0.00000 0.00000 10 4S 0.00133 0.00000 -0.00541 0.00000 0.00000 11 4PX 0.00000 0.07949 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.08651 13 4PZ 0.01684 0.00000 0.10236 0.00000 0.00000 14 5D 0 -0.03390 0.00000 -0.09164 0.00000 0.00000 15 5D+1 0.00000 -0.02277 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.08236 17 5D+2 -0.01857 0.00000 -0.05240 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.06966 0.00000 19 2 Br 1S 0.05531 0.00000 0.01403 0.00000 0.00000 20 2S 0.19466 0.00000 0.02463 0.00000 0.00000 21 3PX 0.00000 0.13244 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.21567 23 3PZ 0.37109 0.00000 0.23554 0.00000 0.00000 24 4PX 0.00000 0.10068 0.00000 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 0.00000 0.18836 26 4PZ 0.25988 0.00000 0.18024 0.00000 0.00000 27 3 Cl 1S -0.03693 0.00000 -0.00713 0.00000 0.00356 28 2S -0.05711 0.00000 0.00487 0.00000 -0.01918 29 3PX 0.00000 0.33427 0.00000 0.37229 0.00000 30 3PY -0.21584 0.00000 0.07536 0.00000 0.25687 31 3PZ -0.06138 0.00000 0.32982 0.00000 0.22837 32 4PX 0.00000 0.33274 0.00000 0.39717 0.00000 33 4PY -0.18887 0.00000 0.08641 0.00000 0.25260 34 4PZ -0.07822 0.00000 0.32642 0.00000 0.23892 35 4 Cl 1S -0.03693 0.00000 -0.00713 0.00000 -0.00356 36 2S -0.05711 0.00000 0.00487 0.00000 0.01918 37 3PX 0.00000 0.33427 0.00000 -0.37229 0.00000 38 3PY 0.21584 0.00000 -0.07536 0.00000 0.25687 39 3PZ -0.06138 0.00000 0.32982 0.00000 -0.22837 40 4PX 0.00000 0.33274 0.00000 -0.39717 0.00000 41 4PY 0.18887 0.00000 -0.08641 0.00000 0.25260 42 4PZ -0.07822 0.00000 0.32642 0.00000 -0.23892 16 17 18 19 20 (B1)--O (B2)--O (A1)--V (B1)--V (B2)--V Eigenvalues -- -0.33185 -0.32200 -0.07898 -0.06239 0.04627 1 1 Al 1S 0.00000 0.00000 0.04371 0.00000 0.00000 2 2S 0.00000 0.00000 -0.21832 0.00000 0.00000 3 2PX -0.02668 0.00000 0.00000 -0.21305 0.00000 4 2PY 0.00000 -0.00703 0.00000 0.00000 -0.12421 5 2PZ 0.00000 0.00000 -0.01063 0.00000 0.00000 6 3S 0.00000 0.00000 0.55074 0.00000 0.00000 7 3PX 0.07160 0.00000 0.00000 0.69631 0.00000 8 3PY 0.00000 0.02114 0.00000 0.00000 0.40901 9 3PZ 0.00000 0.00000 0.03434 0.00000 0.00000 10 4S 0.00000 0.00000 0.96144 0.00000 0.00000 11 4PX 0.01955 0.00000 0.00000 0.51013 0.00000 12 4PY 0.00000 0.03365 0.00000 0.00000 1.31728 13 4PZ 0.00000 0.00000 -0.01738 0.00000 0.00000 14 5D 0 0.00000 0.00000 -0.05333 0.00000 0.00000 15 5D+1 0.06274 0.00000 0.00000 0.01009 0.00000 16 5D-1 0.00000 0.03805 0.00000 0.00000 0.12178 17 5D+2 0.00000 0.00000 0.09282 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.00000 0.00000 -0.06758 0.00000 0.00000 20 2S 0.00000 0.00000 -0.34689 0.00000 0.00000 21 3PX 0.51675 0.00000 0.00000 -0.17310 0.00000 22 3PY 0.00000 0.49486 0.00000 0.00000 -0.19414 23 3PZ 0.00000 0.00000 0.24529 0.00000 0.00000 24 4PX 0.49395 0.00000 0.00000 -0.25218 0.00000 25 4PY 0.00000 0.45910 0.00000 0.00000 -0.34890 26 4PZ 0.00000 0.00000 0.38745 0.00000 0.00000 27 3 Cl 1S 0.00000 -0.00244 -0.11630 0.00000 -0.14268 28 2S 0.00000 -0.01349 -0.30125 0.00000 -0.56478 29 3PX -0.11402 0.00000 0.00000 -0.16507 0.00000 30 3PY 0.00000 -0.05899 0.17355 0.00000 0.02126 31 3PZ 0.00000 -0.17456 -0.10404 0.00000 -0.12421 32 4PX -0.12792 0.00000 0.00000 -0.25119 0.00000 33 4PY 0.00000 -0.06537 0.28174 0.00000 0.10971 34 4PZ 0.00000 -0.18611 -0.16330 0.00000 -0.25871 35 4 Cl 1S 0.00000 0.00244 -0.11630 0.00000 0.14268 36 2S 0.00000 0.01349 -0.30125 0.00000 0.56478 37 3PX -0.11402 0.00000 0.00000 -0.16507 0.00000 38 3PY 0.00000 -0.05899 -0.17355 0.00000 0.02126 39 3PZ 0.00000 0.17456 -0.10404 0.00000 0.12421 40 4PX -0.12792 0.00000 0.00000 -0.25119 0.00000 41 4PY 0.00000 -0.06537 -0.28174 0.00000 0.10971 42 4PZ 0.00000 0.18611 -0.16330 0.00000 0.25871 21 22 23 24 25 (A1)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.05265 0.09137 0.14177 0.17188 0.18445 1 1 Al 1S 0.00309 -0.05745 0.00000 -0.01057 0.00000 2 2S 0.00300 0.05244 0.00000 0.01606 0.00000 3 2PX 0.00000 0.00000 0.23200 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.28790 5 2PZ -0.12652 0.03402 0.00000 -0.29044 0.00000 6 3S 0.12436 -1.87187 0.00000 -0.31865 0.00000 7 3PX 0.00000 0.00000 -1.18150 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.54104 9 3PZ 0.41310 -0.19228 0.00000 1.54486 0.00000 10 4S -0.19609 1.97983 0.00000 0.31406 0.00000 11 4PX 0.00000 0.00000 1.36738 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -1.25352 13 4PZ 1.25590 0.25718 0.00000 -1.19318 0.00000 14 5D 0 -0.08566 -0.04415 0.00000 -0.05441 0.00000 15 5D+1 0.00000 0.00000 -0.00663 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.15330 17 5D+2 -0.06174 0.02289 0.00000 -0.06863 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.09835 -0.02513 0.00000 -0.01260 0.00000 20 2S -0.66179 -0.30457 0.00000 0.08389 0.00000 21 3PX 0.00000 0.00000 -0.05719 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 -0.00498 23 3PZ 0.10615 -0.11670 0.00000 0.12255 0.00000 24 4PX 0.00000 0.00000 -0.11179 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 0.00000 0.04057 26 4PZ 0.34079 -0.13654 0.00000 0.42244 0.00000 27 3 Cl 1S 0.08921 -0.01734 0.00000 0.01577 -0.01762 28 2S 0.35055 -0.19415 0.00000 -0.07383 0.10331 29 3PX 0.00000 0.00000 -0.03688 0.00000 0.00000 30 3PY -0.11971 -0.09225 0.00000 -0.10404 0.11874 31 3PZ -0.11734 0.04004 0.00000 0.03692 -0.08665 32 4PX 0.00000 0.00000 -0.09051 0.00000 0.00000 33 4PY -0.25459 -0.10706 0.00000 -0.20542 0.30499 34 4PZ -0.16699 0.03333 0.00000 0.13630 -0.17132 35 4 Cl 1S 0.08921 -0.01734 0.00000 0.01577 0.01762 36 2S 0.35055 -0.19415 0.00000 -0.07383 -0.10331 37 3PX 0.00000 0.00000 -0.03688 0.00000 0.00000 38 3PY 0.11971 0.09225 0.00000 0.10404 0.11874 39 3PZ -0.11734 0.04004 0.00000 0.03692 0.08665 40 4PX 0.00000 0.00000 -0.09051 0.00000 0.00000 41 4PY 0.25459 0.10706 0.00000 0.20542 0.30499 42 4PZ -0.16699 0.03333 0.00000 0.13630 0.17132 26 27 28 29 30 (A1)--V (B1)--V (A2)--V (A1)--V (B2)--V Eigenvalues -- 0.38090 0.39064 0.40085 0.47840 0.48398 1 1 Al 1S 0.00277 0.00000 0.00000 -0.01301 0.00000 2 2S 0.01343 0.00000 0.00000 0.03398 0.00000 3 2PX 0.00000 0.00323 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.11608 5 2PZ -0.03508 0.00000 0.00000 -0.05623 0.00000 6 3S 0.20052 0.00000 0.00000 -0.38803 0.00000 7 3PX 0.00000 -0.01421 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.94509 9 3PZ 0.45908 0.00000 0.00000 0.46956 0.00000 10 4S 0.39465 0.00000 0.00000 -0.52768 0.00000 11 4PX 0.00000 -0.04564 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 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-0.00865 0.00000 0.00000 -0.00521 27 3 Cl 1S 0.00000 -0.00005 0.00000 -0.00016 -0.00006 28 2S 0.00000 0.00050 0.00000 -0.00029 -0.00012 29 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 30 3PY 0.00000 -0.00034 0.00000 -0.00044 -0.00024 31 3PZ 0.00000 -0.00011 0.00000 -0.00024 -0.00001 32 4PX 0.00000 0.00000 -0.00085 0.00000 0.00000 33 4PY 0.00017 -0.00680 0.00000 -0.00305 -0.00219 34 4PZ 0.00006 -0.00227 0.00000 -0.00219 0.00000 35 4 Cl 1S 0.00000 -0.00005 0.00000 -0.00016 -0.00006 36 2S 0.00000 0.00050 0.00000 -0.00029 -0.00012 37 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 38 3PY 0.00000 -0.00034 0.00000 -0.00044 -0.00024 39 3PZ 0.00000 -0.00011 0.00000 -0.00024 -0.00001 40 4PX 0.00000 0.00000 -0.00085 0.00000 0.00000 41 4PY 0.00017 -0.00680 0.00000 -0.00305 -0.00219 42 4PZ 0.00006 -0.00227 0.00000 -0.00219 0.00000 6 7 8 9 10 6 3S 0.61886 7 3PX 0.00000 0.09514 8 3PY 0.00000 0.00000 0.26082 9 3PZ 0.00000 0.00000 0.00000 0.26509 10 4S -0.00025 0.00000 0.00000 0.00000 0.00083 11 4PX 0.00000 0.02292 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.01696 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.02039 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S -0.00090 0.00000 0.00000 0.00238 -0.00066 20 2S -0.01302 0.00000 0.00000 0.00080 -0.00337 21 3PX 0.00000 0.00966 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00597 0.00000 0.00000 23 3PZ 0.04375 0.00000 0.00000 0.07658 0.00036 24 4PX 0.00000 0.02596 0.00000 0.00000 0.00000 25 4PY 0.00000 0.00000 0.01722 0.00000 0.00000 26 4PZ 0.08007 0.00000 0.00000 0.08402 0.00090 27 3 Cl 1S -0.00128 0.00000 0.00962 0.00356 -0.00350 28 2S -0.01908 0.00000 -0.00675 -0.00141 -0.00446 29 3PX 0.00000 0.00808 0.00000 0.00000 0.00000 30 3PY 0.02519 0.00000 0.02744 0.01907 0.00018 31 3PZ 0.00841 0.00000 0.01944 0.00010 -0.00015 32 4PX 0.00000 0.02777 0.00000 0.00000 0.00000 33 4PY 0.05944 0.00000 0.03568 0.03645 0.00074 34 4PZ 0.01968 0.00000 0.03661 0.00001 -0.00048 35 4 Cl 1S -0.00128 0.00000 0.00962 0.00356 -0.00350 36 2S -0.01908 0.00000 -0.00675 -0.00141 -0.00446 37 3PX 0.00000 0.00808 0.00000 0.00000 0.00000 38 3PY 0.02519 0.00000 0.02744 0.01907 0.00018 39 3PZ 0.00841 0.00000 0.01944 0.00010 -0.00015 40 4PX 0.00000 0.02777 0.00000 0.00000 0.00000 41 4PY 0.05944 0.00000 0.03568 0.03645 0.00074 42 4PZ 0.01968 0.00000 0.03661 0.00001 -0.00048 11 12 13 14 15 11 4PX 0.01355 12 4PY 0.00000 0.02046 13 4PZ 0.00000 0.00000 0.02234 14 5D 0 0.00000 0.00000 0.00000 0.02190 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00891 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Br 1S 0.00000 0.00000 -0.00115 0.00151 0.00000 20 2S 0.00000 0.00000 -0.00559 0.00499 0.00000 21 3PX 0.00537 0.00000 0.00000 0.00000 0.00533 22 3PY 0.00000 0.00846 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00661 0.01995 0.00000 24 4PX 0.01333 0.00000 0.00000 0.00000 0.01133 25 4PY 0.00000 0.02196 0.00000 0.00000 0.00000 26 4PZ 0.00000 0.00000 -0.00787 0.00982 0.00000 27 3 Cl 1S 0.00000 -0.00321 -0.00133 0.00018 0.00000 28 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 29 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 30 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 31 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 32 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 33 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 34 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 35 4 Cl 1S 0.00000 -0.00321 -0.00133 0.00018 0.00000 36 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 37 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 38 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 39 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 40 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 41 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 42 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 16 17 18 19 20 16 5D-1 0.03013 17 5D+2 0.00000 0.01239 18 5D-2 0.00000 0.00000 0.00971 19 2 Br 1S 0.00000 0.00000 0.00000 0.16386 20 2S 0.00000 0.00000 0.00000 0.31631 1.17909 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00562 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY 0.01095 0.00000 0.00000 0.00000 0.00000 26 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00001 28 2S 0.00212 0.00088 0.00000 0.00001 0.00014 29 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 30 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 31 3PZ 0.00049 0.00505 0.00000 0.00000 -0.00005 32 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 33 4PY 0.01327 0.00100 0.00000 0.00000 0.00019 34 4PZ -0.00002 0.00643 0.00000 -0.00003 -0.00093 35 4 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00001 36 2S 0.00212 0.00088 0.00000 0.00001 0.00014 37 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 38 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 39 3PZ 0.00049 0.00505 0.00000 0.00000 -0.00005 40 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 41 4PY 0.01327 0.00100 0.00000 0.00000 0.00019 42 4PZ -0.00002 0.00643 0.00000 -0.00003 -0.00093 21 22 23 24 25 21 3PX 0.56915 22 3PY 0.00000 0.59580 23 3PZ 0.00000 0.00000 0.46707 24 4PX 0.36505 0.00000 0.00000 0.50824 25 4PY 0.00000 0.37237 0.00000 0.00000 0.50414 26 4PZ 0.00000 0.00000 0.22269 0.00000 0.00000 27 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 28 2S 0.00000 -0.00010 -0.00005 0.00000 -0.00113 29 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 32 4PX -0.00005 0.00000 0.00000 -0.00104 0.00000 33 4PY 0.00000 -0.00003 -0.00022 0.00000 -0.00007 34 4PZ 0.00000 -0.00031 -0.00059 0.00000 -0.00308 35 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00010 36 2S 0.00000 -0.00010 -0.00005 0.00000 -0.00113 37 3PX 0.00000 0.00000 0.00000 -0.00007 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00031 40 4PX -0.00005 0.00000 0.00000 -0.00104 0.00000 41 4PY 0.00000 -0.00003 -0.00022 0.00000 -0.00007 42 4PZ 0.00000 -0.00031 -0.00059 0.00000 -0.00308 26 27 28 29 30 26 4PZ 0.23215 27 3 Cl 1S -0.00010 0.72390 28 2S -0.00035 0.43221 0.37608 29 3PX 0.00000 0.00000 0.00000 0.52668 30 3PY -0.00024 0.00000 0.00000 0.00000 0.48143 31 3PZ -0.00070 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.34903 0.00000 33 4PY -0.00148 0.00000 0.00000 0.00000 0.26222 34 4PZ -0.00483 0.00000 0.00000 0.00000 0.00000 35 4 Cl 1S -0.00010 0.00000 0.00003 0.00000 0.00000 36 2S -0.00035 0.00003 0.00023 0.00000 -0.00011 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00024 0.00000 -0.00011 0.00000 0.00000 39 3PZ -0.00070 0.00000 0.00000 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000 41 4PY -0.00148 -0.00011 -0.00125 0.00000 -0.00075 42 4PZ -0.00483 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.52434 32 4PX 0.00000 0.56964 33 4PY 0.00000 0.00000 0.35895 34 4PZ 0.32410 0.00000 0.00000 0.49868 35 4 Cl 1S 0.00000 0.00000 -0.00011 0.00000 0.72390 36 2S 0.00000 0.00000 -0.00125 0.00000 0.43221 37 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00075 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 40 4PX 0.00000 -0.00085 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 -0.00753 0.00000 0.00000 42 4PZ -0.00001 0.00000 0.00000 -0.00016 0.00000 36 37 38 39 40 36 2S 0.37608 37 3PX 0.00000 0.52668 38 3PY 0.00000 0.00000 0.48143 39 3PZ 0.00000 0.00000 0.00000 0.52434 40 4PX 0.00000 0.34903 0.00000 0.00000 0.56964 41 4PY 0.00000 0.00000 0.26222 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.32410 0.00000 41 42 41 4PY 0.35895 42 4PZ 0.00000 0.49868 Gross orbital populations: 1 1 1 Al 1S 1.99973 2 2S 1.99573 3 2PX 1.98679 4 2PY 1.98804 5 2PZ 1.98808 6 3S 0.86272 7 3PX 0.23077 8 3PY 0.50288 9 3PZ 0.51522 10 4S -0.02053 11 4PX 0.09510 12 4PY 0.02617 13 4PZ 0.01619 14 5D 0 0.08464 15 5D+1 0.03554 16 5D-1 0.11514 17 5D+2 0.04901 18 5D-2 0.03987 19 2 Br 1S 0.48130 20 2S 1.47752 21 3PX 0.95441 22 3PY 0.98734 23 3PZ 0.81991 24 4PX 0.92094 25 4PY 0.91673 26 4PZ 0.59273 27 3 Cl 1S 1.16628 28 2S 0.77256 29 3PX 0.89376 30 3PY 0.82934 31 3PZ 0.88881 32 4PX 0.97453 33 4PY 0.74724 34 4PZ 0.89649 35 4 Cl 1S 1.16628 36 2S 0.77256 37 3PX 0.89376 38 3PY 0.82934 39 3PZ 0.88881 40 4PX 0.97453 41 4PY 0.74724 42 4PZ 0.89649 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296644 0.409538 0.402457 0.402457 2 Br 0.409538 6.772341 -0.015502 -0.015502 3 Cl 0.402457 -0.015502 6.794832 -0.012772 4 Cl 0.402457 -0.015502 -0.012772 6.794832 Mulliken charges: 1 1 Al 0.488905 2 Br -0.150876 3 Cl -0.169015 4 Cl -0.169015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488905 2 Br -0.150876 3 Cl -0.169015 4 Cl -0.169015 APT charges: 1 1 Al 1.655852 2 Br -0.502099 3 Cl -0.576877 4 Cl -0.576877 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.655852 2 Br -0.502099 3 Cl -0.576877 4 Cl -0.576877 Electronic spatial extent (au): = 499.1901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3526 Tot= 0.3526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9593 YY= -57.1507 ZZ= -56.1908 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8076 YY= -3.3837 ZZ= -2.4239 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0312 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4812 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9127 YYYY= -550.4414 ZZZZ= -723.1144 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4922 XXZZ= -131.7247 YYZZ= -221.8315 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788799567259D+01 E-N=-8.397079926795D+02 KE= 2.574038497383D+02 Symmetry A1 KE= 2.072624285568D+02 Symmetry A2 KE= 1.738198924438D+00 Symmetry B1 KE= 2.256810098948D+01 Symmetry B2 KE= 2.583512126755D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.154359 79.225012 2 (A1)--O -4.246994 10.838194 3 (B1)--O -2.802046 9.821134 4 (B2)--O -2.798477 9.799643 5 (A1)--O -2.798353 9.802047 6 (A1)--O -0.843240 0.583118 7 (B2)--O -0.830378 0.588652 8 (A1)--O -0.786642 0.496186 9 (A1)--O -0.466808 1.004481 10 (B2)--O -0.406768 0.975477 11 (A1)--O -0.396402 0.842224 12 (B1)--O -0.372357 0.795542 13 (A1)--O -0.356466 0.839952 14 (A2)--O -0.353300 0.869099 15 (B2)--O -0.350283 0.827008 16 (B1)--O -0.331850 0.667375 17 (B2)--O -0.322005 0.726781 18 (A1)--V -0.078979 1.099327 19 (B1)--V -0.062395 0.953213 20 (B2)--V 0.046270 0.662506 21 (A1)--V 0.052650 0.691126 22 (A1)--V 0.091372 0.945964 23 (B1)--V 0.141767 0.911848 24 (A1)--V 0.171877 1.476043 25 (B2)--V 0.184447 1.470099 26 (A1)--V 0.380904 1.043719 27 (B1)--V 0.390636 1.228767 28 (A2)--V 0.400849 1.256520 29 (A1)--V 0.478404 1.300306 30 (B2)--V 0.483975 1.383603 31 (B1)--V 0.528068 1.178434 32 (B2)--V 0.545698 1.212100 33 (A1)--V 0.603052 1.513279 34 (A2)--V 0.689313 1.605877 35 (A1)--V 0.720122 1.685040 36 (B2)--V 0.727783 1.672661 37 (A1)--V 0.741005 1.722505 38 (B1)--V 0.752245 1.662648 39 (B2)--V 0.767844 1.868197 40 (B2)--V 7.987531 2.875717 41 (A1)--V 8.115633 2.909789 42 (A1)--V 18.977013 4.336760 Total kinetic energy from orbitals= 2.574038497382D+02 Exact polarizability: 26.944 0.000 50.618 0.000 0.000 60.344 Approx polarizability: 31.207 0.000 67.618 0.000 0.000 82.615 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: MONOMER OPT AND FREQ Storage needed: 5544 in NPA, 7216 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 -54.25516 2 Al 1 S Cor( 2S) 1.99994 -6.11377 3 Al 1 S Val( 3S) 0.65592 -0.21882 4 Al 1 S Ryd( 4S) 0.00010 0.15454 5 Al 1 px Cor( 2p) 1.99986 -2.80120 6 Al 1 px Val( 3p) 0.27054 -0.09852 7 Al 1 px Ryd( 4p) 0.00075 0.13695 8 Al 1 py Cor( 2p) 1.99996 -2.79419 9 Al 1 py Val( 3p) 0.31462 0.06922 10 Al 1 py Ryd( 4p) 0.00571 0.20957 11 Al 1 pz Cor( 2p) 1.99996 -2.79467 12 Al 1 pz Val( 3p) 0.34460 0.05180 13 Al 1 pz Ryd( 4p) 0.00827 0.22073 14 Al 1 dxy Ryd( 3d) 0.00770 0.41517 15 Al 1 dxz Ryd( 3d) 0.00729 0.40591 16 Al 1 dyz Ryd( 3d) 0.01805 0.58205 17 Al 1 dx2y2 Ryd( 3d) 0.00726 0.58330 18 Al 1 dz2 Ryd( 3d) 0.01572 0.51743 19 Br 2 S Val( 4S) 1.91053 -0.72733 20 Br 2 S Ryd( 5S) 0.00010 18.70409 21 Br 2 px Val( 4p) 1.90304 -0.32004 22 Br 2 px Ryd( 5p) 0.00041 0.52154 23 Br 2 py Val( 4p) 1.93992 -0.31538 24 Br 2 py Ryd( 5p) 0.00015 0.58432 25 Br 2 pz Val( 4p) 1.63972 -0.33618 26 Br 2 pz Ryd( 5p) 0.00120 0.56863 27 Cl 3 S Val( 3S) 1.90682 -0.76765 28 Cl 3 S Ryd( 4S) 0.00031 7.59891 29 Cl 3 px Val( 3p) 1.90494 -0.34499 30 Cl 3 px Ryd( 4p) 0.00027 0.70555 31 Cl 3 py Val( 3p) 1.77761 -0.36149 32 Cl 3 py Ryd( 4p) 0.00058 0.86470 33 Cl 3 pz Val( 3p) 1.88355 -0.34808 34 Cl 3 pz Ryd( 4p) 0.00026 0.78824 35 Cl 4 S Val( 3S) 1.90682 -0.76765 36 Cl 4 S Ryd( 4S) 0.00031 7.59891 37 Cl 4 px Val( 3p) 1.90494 -0.34499 38 Cl 4 px Ryd( 4p) 0.00027 0.70555 39 Cl 4 py Val( 3p) 1.77761 -0.36149 40 Cl 4 py Ryd( 4p) 0.00058 0.86470 41 Cl 4 pz Val( 3p) 1.88355 -0.34808 42 Cl 4 pz Ryd( 4p) 0.00026 0.78824 [ 48 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34375 9.99972 1.58568 0.07085 11.65625 Br 2 -0.39506 28.00000 7.39321 0.00185 35.39506 Cl 3 -0.47434 10.00000 7.47292 0.00143 17.47434 Cl 4 -0.47434 10.00000 7.47292 0.00143 17.47434 ======================================================================= * Total * 0.00000 57.99972 23.92473 0.07556 82.00000 Natural Population -------------------------------------------------------- Effective Core 48.00000 Core 9.99972 ( 99.9972% of 10) Valence 23.92473 ( 99.6864% of 24) Natural Minimal Basis 81.92444 ( 99.9079% of 82) Natural Rydberg Basis 0.07556 ( 0.0921% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.93)3d( 0.06)4p( 0.01) Br 2 [core]4S( 1.91)4p( 5.48) Cl 3 [core]3S( 1.91)3p( 5.57) Cl 4 [core]3S( 1.91)3p( 5.57) 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 81.40927 0.59073 5 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 48.00000 Core 9.99972 ( 99.997% of 10) Valence Lewis 23.40956 ( 97.540% of 24) ================== ============================ Total Lewis 81.40927 ( 99.280% of 82) ----------------------------------------------------- Valence non-Lewis 0.51646 ( 0.630% of 82) Rydberg non-Lewis 0.07427 ( 0.091% of 82) ================== ============================ Total non-Lewis 0.59073 ( 0.720% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97137) BD ( 1)Al 1 -Br 2 ( 21.31%) 0.4616*Al 1 s( 33.38%)p 1.91( 63.76%)d 0.09( 2.87%) 0.0000 0.0000 -0.5777 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7946 0.0789 0.0000 0.0000 0.0000 -0.0489 -0.1621 ( 78.69%) 0.8871*Br 2 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 2. (1.97722) BD ( 1)Al 1 -Cl 3 ( 17.51%) 0.4185*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 -0.5748 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 0.3993 -0.0346 0.0000 0.0000 0.1497 0.0804 0.0502 ( 82.49%) 0.9082*Cl 3 s( 22.86%)p 3.37( 77.14%) -0.4781 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 3. (1.97722) BD ( 1)Al 1 -Cl 4 ( 17.51%) 0.4185*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 0.5748 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 -0.3993 0.0346 0.0000 0.0000 0.1497 -0.0804 -0.0502 ( 82.49%) 0.9082*Cl 4 s( 22.86%)p 3.37( 77.14%) 0.4781 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 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. (1.99994) 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. (0.27124) LP*( 1)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 10. (1.98365) LP ( 1)Br 2 s( 82.45%)p 0.21( 17.55%) 0.9080 0.0014 0.0000 0.0000 0.0000 0.0000 0.4189 0.0019 11. (1.94005) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 12. (1.90334) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0125 0.0000 0.0000 0.0000 0.0000 13. (1.98433) LP ( 1)Cl 3 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 0.4122 0.0024 -0.2422 -0.0014 14. (1.93890) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0006 -0.0002 0.0000 0.0000 0.5056 -0.0032 0.8627 -0.0055 15. (1.90512) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 16. (1.98433) LP ( 1)Cl 4 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 -0.4122 -0.0024 -0.2422 -0.0014 17. (1.93890) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0006 -0.0002 0.0000 0.0000 -0.5056 0.0032 0.8627 -0.0055 18. (1.90512) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 0.0000 0.0000 0.0000 0.0000 19. (0.02780) RY*( 1)Al 1 s( 0.06%)p99.99( 30.26%)d99.99( 69.68%) 0.0000 0.0000 0.0018 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2216 0.5035 0.0000 0.0000 0.0000 -0.4211 -0.7207 20. (0.02504) RY*( 2)Al 1 s( 0.00%)p 1.00( 22.30%)d 3.49( 77.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2232 0.4161 0.0000 0.0000 0.0000 0.0000 0.0000 0.8815 0.0000 0.0000 21. (0.00770) 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 22. (0.00734) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 -0.0820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 0.0000 0.0000 0.0000 23. (0.00273) RY*( 5)Al 1 s( 0.65%)p99.99( 73.18%)d40.10( 26.16%) 0.0000 0.0000 0.0061 0.0805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0253 0.8551 0.0000 0.0000 0.0000 0.2639 0.4382 24. (0.00259) RY*( 6)Al 1 s( 0.00%)p 1.00( 82.19%)d 0.22( 17.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0227 0.9063 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4220 0.0000 0.0000 25. (0.00008) RY*( 7)Al 1 s( 73.31%)p 0.01( 0.45%)d 0.36( 26.24%) 26. (0.00001) RY*( 8)Al 1 s( 26.53%)p 0.01( 0.22%)d 2.76( 73.25%) 27. (0.00000) RY*( 9)Al 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 28. (0.00011) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0125 0.9999 0.0000 0.0000 0.0000 0.0000 29. (0.00009) RY*( 2)Br 2 s( 79.98%)p 0.25( 20.02%) 30. (0.00002) RY*( 3)Br 2 s( 20.02%)p 3.99( 79.98%) 31. (0.00001) RY*( 4)Br 2 s( 0.00%)p 1.00(100.00%) 32. (0.00025) RY*( 1)Cl 3 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 -0.0031 0.3992 0.0013 -0.3568 33. (0.00008) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3)Cl 3 s( 9.23%)p 9.84( 90.77%) 35. (0.00001) RY*( 4)Cl 3 s( 19.44%)p 4.15( 80.56%) 36. (0.00025) RY*( 1)Cl 4 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 0.0031 -0.3992 0.0013 -0.3568 37. (0.00008) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 38. (0.00003) RY*( 3)Cl 4 s( 9.23%)p 9.84( 90.77%) 39. (0.00001) RY*( 4)Cl 4 s( 19.44%)p 4.15( 80.56%) 40. (0.07765) BD*( 1)Al 1 -Br 2 ( 78.69%) 0.8871*Al 1 s( 33.38%)p 1.91( 63.76%)d 0.09( 2.87%) 0.0000 0.0000 -0.5777 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7946 0.0789 0.0000 0.0000 0.0000 -0.0489 -0.1621 ( 21.31%) -0.4616*Br 2 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 41. (0.08378) BD*( 1)Al 1 -Cl 3 ( 82.49%) 0.9082*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 -0.5748 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 0.3993 -0.0346 0.0000 0.0000 0.1497 0.0804 0.0502 ( 17.51%) -0.4185*Cl 3 s( 22.86%)p 3.37( 77.14%) -0.4781 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 42. (0.08378) BD*( 1)Al 1 -Cl 4 ( 82.49%) 0.9082*Al 1 s( 33.04%)p 1.93( 63.82%)d 0.10( 3.14%) 0.0000 0.0000 0.5748 0.0005 0.0000 0.0000 0.0000 0.0000 -0.6891 0.0525 0.0000 -0.3993 0.0346 0.0000 0.0000 0.1497 -0.0804 -0.0502 ( 17.51%) -0.4185*Cl 4 s( 22.86%)p 3.37( 77.14%) 0.4781 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 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 ======================================================================================== 9. LP*( 1)Al 1 -- -- 90.0 0.0 -- -- -- -- 11. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.4 90.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 4 -- -- 30.4 270.0 -- -- -- -- 18. 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 / 41. BD*( 1)Al 1 -Cl 3 3.56 0.66 0.044 1. BD ( 1)Al 1 -Br 2 / 42. BD*( 1)Al 1 -Cl 4 3.56 0.66 0.044 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Br 2 2.60 0.69 0.038 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Cl 4 3.08 0.73 0.043 3. BD ( 1)Al 1 -Cl 4 / 40. BD*( 1)Al 1 -Br 2 2.60 0.69 0.038 3. BD ( 1)Al 1 -Cl 4 / 41. BD*( 1)Al 1 -Cl 3 3.08 0.73 0.043 6. CR ( 3)Al 1 / 9. LP*( 1)Al 1 0.53 2.70 0.036 10. LP ( 1)Br 2 / 19. RY*( 1)Al 1 1.86 1.14 0.041 10. LP ( 1)Br 2 / 23. RY*( 5)Al 1 0.79 0.91 0.024 10. LP ( 1)Br 2 / 29. RY*( 2)Br 2 0.69 16.66 0.096 10. LP ( 1)Br 2 / 30. RY*( 3)Br 2 0.52 3.92 0.041 10. LP ( 1)Br 2 / 41. BD*( 1)Al 1 -Cl 3 0.72 0.77 0.021 10. LP ( 1)Br 2 / 42. BD*( 1)Al 1 -Cl 4 0.72 0.77 0.021 11. LP ( 2)Br 2 / 20. RY*( 2)Al 1 3.53 0.86 0.050 11. LP ( 2)Br 2 / 32. RY*( 1)Cl 3 0.80 7.04 0.068 11. LP ( 2)Br 2 / 36. RY*( 1)Cl 4 0.80 7.04 0.068 11. LP ( 2)Br 2 / 41. BD*( 1)Al 1 -Cl 3 6.32 0.44 0.047 11. LP ( 2)Br 2 / 42. BD*( 1)Al 1 -Cl 4 6.32 0.44 0.047 12. LP ( 3)Br 2 / 9. LP*( 1)Al 1 17.46 0.22 0.058 12. LP ( 3)Br 2 / 22. RY*( 4)Al 1 2.06 0.72 0.035 13. LP ( 1)Cl 3 / 20. RY*( 2)Al 1 0.97 1.21 0.031 13. LP ( 1)Cl 3 / 40. BD*( 1)Al 1 -Br 2 0.79 0.75 0.022 13. LP ( 1)Cl 3 / 42. BD*( 1)Al 1 -Cl 4 0.69 0.78 0.021 14. LP ( 2)Cl 3 / 19. RY*( 1)Al 1 3.26 0.83 0.047 14. LP ( 2)Cl 3 / 20. RY*( 2)Al 1 1.04 0.89 0.027 14. LP ( 2)Cl 3 / 29. RY*( 2)Br 2 0.62 16.35 0.092 14. LP ( 2)Cl 3 / 36. RY*( 1)Cl 4 0.74 7.07 0.065 14. LP ( 2)Cl 3 / 40. BD*( 1)Al 1 -Br 2 6.25 0.43 0.046 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Cl 4 6.82 0.46 0.050 15. LP ( 3)Cl 3 / 9. LP*( 1)Al 1 18.57 0.24 0.063 15. LP ( 3)Cl 3 / 21. RY*( 3)Al 1 1.78 0.76 0.034 15. LP ( 3)Cl 3 / 22. RY*( 4)Al 1 0.61 0.75 0.019 16. LP ( 1)Cl 4 / 20. RY*( 2)Al 1 0.97 1.21 0.031 16. LP ( 1)Cl 4 / 40. BD*( 1)Al 1 -Br 2 0.79 0.75 0.022 16. LP ( 1)Cl 4 / 41. BD*( 1)Al 1 -Cl 3 0.69 0.78 0.021 17. LP ( 2)Cl 4 / 19. RY*( 1)Al 1 3.26 0.83 0.047 17. LP ( 2)Cl 4 / 20. RY*( 2)Al 1 1.04 0.89 0.027 17. LP ( 2)Cl 4 / 29. RY*( 2)Br 2 0.62 16.35 0.092 17. LP ( 2)Cl 4 / 32. RY*( 1)Cl 3 0.74 7.07 0.065 17. LP ( 2)Cl 4 / 40. BD*( 1)Al 1 -Br 2 6.25 0.43 0.046 17. LP ( 2)Cl 4 / 41. BD*( 1)Al 1 -Cl 3 6.82 0.46 0.050 18. LP ( 3)Cl 4 / 9. LP*( 1)Al 1 18.57 0.24 0.063 18. LP ( 3)Cl 4 / 21. RY*( 3)Al 1 1.78 0.76 0.034 18. LP ( 3)Cl 4 / 22. RY*( 4)Al 1 0.61 0.75 0.019 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Br 2 1.97137 -0.54333 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.97722 -0.60460 42(g),40(g) 3. BD ( 1)Al 1 -Cl 4 1.97722 -0.60460 41(g),40(g) 4. CR ( 1)Al 1 2.00000 -54.25516 5. CR ( 2)Al 1 1.99994 -6.11377 6. CR ( 3)Al 1 1.99986 -2.80120 9(g) 7. CR ( 4)Al 1 1.99996 -2.79419 8. CR ( 5)Al 1 1.99996 -2.79467 9. LP*( 1)Al 1 0.27124 -0.10119 10. LP ( 1)Br 2 1.98365 -0.65276 19(v),23(v),41(v),42(v) 29(g),30(g) 11. LP ( 2)Br 2 1.94005 -0.31559 41(v),42(v),20(v),32(r) 36(r) 12. LP ( 3)Br 2 1.90334 -0.32020 9(v),22(v) 13. LP ( 1)Cl 3 1.98433 -0.65961 20(v),40(v),42(v) 14. LP ( 2)Cl 3 1.93890 -0.34092 42(v),40(v),19(v),20(v) 36(r),29(r) 15. LP ( 3)Cl 3 1.90512 -0.34509 9(v),21(v),22(v) 16. LP ( 1)Cl 4 1.98433 -0.65961 20(v),40(v),41(v) 17. LP ( 2)Cl 4 1.93890 -0.34092 41(v),40(v),19(v),20(v) 32(r),29(r) 18. LP ( 3)Cl 4 1.90512 -0.34509 9(v),21(v),22(v) 19. RY*( 1)Al 1 0.02780 0.48477 20. RY*( 2)Al 1 0.02504 0.54667 21. RY*( 3)Al 1 0.00770 0.41517 22. RY*( 4)Al 1 0.00734 0.40383 23. RY*( 5)Al 1 0.00273 0.25933 24. RY*( 6)Al 1 0.00259 0.22210 25. RY*( 7)Al 1 0.00008 0.22812 26. RY*( 8)Al 1 0.00001 0.48479 27. RY*( 9)Al 1 0.00000 0.14170 28. RY*( 1)Br 2 0.00011 0.52170 29. RY*( 2)Br 2 0.00009 16.00467 30. RY*( 3)Br 2 0.00002 3.26751 31. RY*( 4)Br 2 0.00001 0.58454 32. RY*( 1)Cl 3 0.00025 6.72778 33. RY*( 2)Cl 3 0.00008 0.70565 34. RY*( 3)Cl 3 0.00003 0.98947 35. RY*( 4)Cl 3 0.00001 1.53532 36. RY*( 1)Cl 4 0.00025 6.72778 37. RY*( 2)Cl 4 0.00008 0.70565 38. RY*( 3)Cl 4 0.00003 0.98947 39. RY*( 4)Cl 4 0.00001 1.53532 40. BD*( 1)Al 1 -Br 2 0.07765 0.08920 41. BD*( 1)Al 1 -Cl 3 0.08378 0.12116 42. BD*( 1)Al 1 -Cl 4 0.08378 0.12116 ------------------------------- Total Lewis 81.40927 ( 99.2796%) Valence non-Lewis 0.51646 ( 0.6298%) Rydberg non-Lewis 0.07427 ( 0.0906%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 153 NPrTT= 669 LenC2= 154 LenP2D= 643. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 0.0006 0.0015 3.5705 5.9015 6.3396 Low frequencies --- 119.8512 132.8069 182.7664 Diagonal vibrational polarizability: 31.8323152 23.1345309 29.3109646 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 -- 119.8510 132.8069 182.7664 Red. masses -- 37.6596 39.5115 28.4778 Frc consts -- 0.3187 0.4106 0.5605 IR Inten -- 5.6877 7.7856 39.5119 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 -0.43 -0.48 -0.24 0.00 0.00 4 17 0.00 -0.18 -0.55 0.00 0.43 -0.48 -0.24 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 310.1952 550.4904 603.7685 Red. masses -- 39.7294 29.6737 29.1661 Frc consts -- 2.2523 5.2981 6.2642 IR Inten -- 5.7987 178.0330 169.0359 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.37 0.00 0.00 0.89 0.00 0.85 0.00 2 35 0.00 0.00 0.36 0.00 0.00 -0.15 0.00 -0.01 0.00 3 17 0.00 0.54 -0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 4 17 0.00 -0.54 -0.27 0.00 -0.26 -0.17 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 -- 822.619771506.010712328.63048 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) 0.10529 0.05751 0.03720 Rotational constants (GHZ): 2.19389 1.19836 0.77502 Zero-point vibrational energy 11363.8 (Joules/Mol) 2.71601 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.44 191.08 262.96 446.30 792.03 (Kelvin) 868.69 Zero-point correction= 0.004328 (Hartree/Particle) Thermal correction to Energy= 0.009875 Thermal correction to Enthalpy= 0.010819 Thermal correction to Gibbs Free Energy= -0.027251 Sum of electronic and zero-point Energies= -285.698679 Sum of electronic and thermal Energies= -285.693133 Sum of electronic and thermal Enthalpies= -285.692189 Sum of electronic and thermal Free Energies= -285.730258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.197 15.495 80.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.069 Vibrational 4.419 9.533 10.655 Vibration 1 0.609 1.933 3.103 Vibration 2 0.613 1.921 2.905 Vibration 3 0.630 1.863 2.300 Vibration 4 0.699 1.654 1.361 Vibration 5 0.906 1.139 0.543 Vibration 6 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.342334D+13 12.534450 28.861637 Total V=0 0.335196D+15 14.525298 33.445735 Vib (Bot) 0.122870D+00 -0.910553 -2.096627 Vib (Bot) 1 0.170516D+01 0.231764 0.533656 Vib (Bot) 2 0.153396D+01 0.185814 0.427853 Vib (Bot) 3 0.109789D+01 0.040560 0.093392 Vib (Bot) 4 0.609524D+00 -0.215009 -0.495077 Vib (Bot) 5 0.284944D+00 -0.545241 -1.255464 Vib (Bot) 6 0.246354D+00 -0.608441 -1.400986 Vib (V=0) 0.120308D+02 1.080295 2.487472 Vib (V=0) 1 0.227695D+01 0.357354 0.822837 Vib (V=0) 2 0.211339D+01 0.324980 0.748294 Vib (V=0) 3 0.170639D+01 0.232077 0.534378 Vib (V=0) 4 0.128837D+01 0.110039 0.253374 Vib (V=0) 5 0.107549D+01 0.031608 0.072780 Vib (V=0) 6 0.105740D+01 0.024238 0.055809 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.304005D+06 5.482880 12.624798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000042824 -0.000074173 0.000000000 2 35 0.000023502 0.000040706 0.000000000 3 17 0.000045932 -0.000004207 0.000000000 4 17 -0.000026610 0.000037674 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074173 RMS 0.000033911 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100203 RMS 0.000051635 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 0.14111 R2 0.00440 0.16896 R3 0.00440 0.00437 0.16896 A1 0.00394 0.00387 -0.00791 0.05726 A2 0.00394 -0.00791 0.00387 -0.02730 0.05726 A3 -0.00787 0.00404 0.00404 -0.02996 -0.02996 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05993 D1 0.00000 0.03904 ITU= 0 Eigenvalues --- 0.03904 0.08286 0.08739 0.14213 0.16629 Eigenvalues --- 0.17481 Angle between quadratic step and forces= 11.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092687 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.04D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28092 -0.00005 0.00000 -0.00042 -0.00042 4.28050 R2 3.97346 -0.00003 0.00000 -0.00010 -0.00010 3.97336 R3 3.97346 -0.00003 0.00000 -0.00010 -0.00010 3.97336 A1 2.10016 0.00005 0.00000 0.00057 0.00057 2.10073 A2 2.10016 0.00005 0.00000 0.00057 0.00057 2.10073 A3 2.08286 -0.00010 0.00000 -0.00114 -0.00114 2.08172 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-9.847385D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2654 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1027 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3304 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 120.3304 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 119.3392 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|Gen|Al1Br1Cl2|JFG17|03- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||MONOMER OPT AND FREQ||0,1|Al,-1.2703826897,-0.3887858512,0.| Br,-2.4030665727,-2.3506518676,0.|Cl,-2.3111967287,1.4382070866,0.|Cl, 0.8322466266,-0.3766607974,0.||Version=EM64W-G09RevD.01|State=1-A1|HF= -285.7030076|RMSD=3.356e-010|RMSF=3.391e-005|ZeroPoint=0.0043282|Therm al=0.0098749|Dipole=-0.069362,-0.1201385,0.|DipoleDeriv=1.9703601,0.06 96275,0.,0.0696275,2.050759,0.,0.,0.,0.9464362,-0.4730214,-0.2427499,0 .,-0.2427499,-0.7533248,0.,0.,0.,-0.2799498,-0.5320793,0.2224779,0.,0. 2007411,-0.8653071,0.,0.,0.,-0.3332432,-0.9652594,-0.0493555,0.,-0.027 6187,-0.4321271,0.,0.,0.,-0.3332432|Polar=53.0498023,4.2113946,57.9127 017,0.,0.,26.9437695|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.24706791 ,-0.00955542,0.23603427,0.,0.,0.02810183,-0.04005716,-0.05281542,0.,0. 04220977,-0.05281542,-0.10104316,0.,0.05710068,0.10814396,0.,0.,-0.008 96506,0.,0.,0.00287842,-0.04741358,0.06311336,0.,0.00236266,-0.0018310 3,0.,0.04989533,0.06402670,-0.12358735,0.,0.00151675,-0.00698937,0.,-0 .06782950,0.13032126,0.,0.,-0.00956839,0.,0.,0.00304332,0.,0.,0.003285 58,-0.15959717,-0.00074252,0.,-0.00451527,-0.00245423,0.,-0.00484441,0 .00228605,0.,0.16895685,-0.00165586,-0.01140377,0.,-0.00580201,-0.0001 1144,0.,0.00654718,0.00025546,0.,0.00091069,0.01125974,0.,0.,-0.009568 39,0.,0.,0.00304332,0.,0.,0.00323949,0.,0.,0.00328558||0.00004282,0.00 007417,0.,-0.00002350,-0.00004071,0.,-0.00004593,0.00000421,0.,0.00002 661,-0.00003767,0.|||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 14:25:29 2019.