Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5480. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral =grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- alcl2br freq and opt -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.55573 Cl 0. -1.9399 -1.67573 Cl 0. 1.9399 -1.67573 Br 0. 0. 1.83427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 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 0.000000 0.000000 -0.555732 2 17 0 0.000000 -1.939897 -1.675732 3 17 0 0.000000 1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 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 17 0 0.000000 1.939897 -1.675732 3 17 0 0.000000 -1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202089 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 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 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 82.7587213353 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=1299277. 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) = -285.689639934 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -4.26896 -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 0.02329 0.02588 0.08260 Alpha virt. eigenvalues -- 0.14227 0.15381 0.16564 0.37559 0.38570 Alpha virt. eigenvalues -- 0.39864 0.46677 0.47496 0.53109 0.54400 Alpha virt. eigenvalues -- 0.56695 0.69453 0.71752 0.72276 0.73229 Alpha virt. eigenvalues -- 0.73814 0.74497 7.59413 7.61337 18.78077 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -56.18372 -4.26896 -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 0.00047 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 Cl 1S -0.00023 0.00019 0.00000 -0.00033 0.00055 20 2S 0.00058 -0.00099 0.00000 0.00124 -0.00220 21 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 22 3PY 0.00009 -0.00029 0.00000 0.00044 -0.00061 23 3PZ -0.00003 0.00014 0.00000 -0.00013 0.00044 24 4PX 0.00000 0.00000 -0.00010 0.00000 0.00000 25 4PY -0.00059 0.00194 0.00000 -0.00204 0.00302 26 4PZ 0.00030 -0.00105 0.00000 0.00065 -0.00210 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 Br 1S -0.00004 -0.00005 0.00000 0.00004 0.00000 36 2S 0.00014 -0.00023 0.00000 -0.00115 0.00000 37 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 39 3PZ -0.00001 -0.00003 0.00000 -0.00007 0.00000 40 4PX 0.00000 0.00000 0.00024 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 0.00000 -0.00035 42 4PZ -0.00039 0.00158 0.00000 0.00348 0.00000 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 0.00678 0.00000 6 3S 0.14113 0.00000 0.07594 0.53842 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 -0.01173 0.00000 10 4S -0.01083 0.00000 0.00004 0.03378 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01563 0.00000 0.00000 -0.02078 13 4PZ 0.00782 0.00000 -0.01146 -0.00090 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 -0.03391 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.40467 0.41689 -0.05343 -0.12120 -0.08520 20 2S 0.27792 0.28565 -0.03762 -0.12792 -0.10334 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.04482 -0.04083 0.00284 -0.20023 -0.26631 23 3PZ 0.02529 0.02444 -0.00031 0.11456 0.21295 24 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY -0.02605 -0.01884 -0.00010 -0.16769 -0.22262 26 4PZ 0.01416 0.01204 0.00244 0.09506 0.19054 27 3 Cl 1S 0.40467 -0.41689 -0.05343 -0.12120 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 Br 1S 0.02769 0.00000 0.27610 -0.05296 0.00000 36 2S 0.07292 0.00000 0.73003 -0.16597 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00109 0.00000 0.00000 0.07162 39 3PZ -0.01209 0.00000 -0.06448 -0.18830 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00203 0.00000 0.00000 0.06992 42 4PZ -0.00774 0.00000 -0.02512 -0.13257 0.00000 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- 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-0.02263 21 3PX 0.00000 0.33745 0.00000 0.37174 0.00000 22 3PY -0.21250 0.00000 0.09491 0.00000 0.24601 23 3PZ -0.02650 0.00000 0.33637 0.00000 0.24539 24 4PX 0.00000 0.34247 0.00000 0.40123 0.00000 25 4PY -0.19400 0.00000 0.10212 0.00000 0.25192 26 4PZ -0.04184 0.00000 0.34268 0.00000 0.25682 27 3 Cl 1S -0.03778 0.00000 -0.00508 0.00000 -0.00246 28 2S -0.05013 0.00000 0.01096 0.00000 0.02263 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 0.33637 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 0.25192 34 4PZ -0.04184 0.00000 0.34268 0.00000 -0.25682 35 4 Br 1S 0.05029 0.00000 0.00794 0.00000 0.00000 36 2S 0.17031 0.00000 0.00168 0.00000 0.00000 37 3PX 0.00000 0.13386 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.19877 39 3PZ 0.38504 0.00000 0.19138 0.00000 0.00000 40 4PX 0.00000 0.10483 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 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38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 40 4PX -0.00003 0.00000 0.00000 -0.00058 0.00000 41 4PY 0.00000 -0.00001 -0.00015 0.00000 -0.00012 42 4PZ 0.00000 -0.00016 -0.00042 0.00000 -0.00139 26 27 28 29 30 26 4PZ 0.52084 27 3 Cl 1S 0.00000 0.72764 28 2S 0.00000 0.44098 0.38129 29 3PX 0.00000 0.00000 0.00000 0.52909 30 3PY 0.00000 0.00000 0.00000 0.00000 0.46318 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.35554 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.26795 34 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 36 2S -0.00054 0.00000 0.00007 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00013 0.00000 -0.00004 0.00000 0.00000 39 3PZ -0.00032 0.00000 -0.00003 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000 41 4PY -0.00182 -0.00005 -0.00069 0.00000 -0.00001 42 4PZ -0.00373 -0.00004 -0.00023 0.00000 -0.00016 31 32 33 34 35 31 3PZ 0.51913 32 4PX 0.00000 0.58819 33 4PY 0.00000 0.00000 0.38577 34 4PZ 0.33049 0.00000 0.00000 0.52084 35 4 Br 1S 0.00000 0.00000 0.00000 -0.00001 0.16479 36 2S -0.00002 0.00000 0.00011 -0.00054 0.31888 37 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00002 -0.00013 0.00000 39 3PZ 0.00000 0.00000 -0.00014 -0.00032 0.00000 40 4PX 0.00000 -0.00058 0.00000 0.00000 0.00000 41 4PY -0.00015 0.00000 -0.00012 -0.00182 0.00000 42 4PZ -0.00042 0.00000 -0.00139 -0.00373 0.00000 36 37 38 39 40 36 2S 1.18964 37 3PX 0.00000 0.57228 38 3PY 0.00000 0.00000 0.59531 39 3PZ 0.00000 0.00000 0.00000 0.44930 40 4PX 0.00000 0.37098 0.00000 0.00000 0.52184 41 4PY 0.00000 0.00000 0.37701 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.22651 0.00000 41 42 41 4PY 0.51711 42 4PZ 0.00000 0.24890 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 0.02641 13 4PZ 0.02313 14 5D 0 0.06364 15 5D+1 0.02456 16 5D-1 0.08409 17 5D+2 0.03624 18 5D-2 0.02728 19 2 Cl 1S 1.17022 20 2S 0.79273 21 3PX 0.89796 22 3PY 0.79842 23 3PZ 0.88052 24 4PX 0.99091 25 4PY 0.78224 26 4PZ 0.92149 27 3 Cl 1S 1.17022 28 2S 0.79273 29 3PX 0.89796 30 3PY 0.79842 31 3PZ 0.88052 32 4PX 0.99091 33 4PY 0.78224 34 4PZ 0.92149 35 4 Br 1S 0.48322 36 2S 1.48921 37 3PX 0.95880 38 3PY 0.98732 39 3PZ 0.78397 40 4PX 0.93429 41 4PY 0.93099 42 4PZ 0.61887 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.287016 0.347795 0.347795 0.361749 2 Cl 0.347795 6.905069 -0.007855 -0.010518 3 Cl 0.347795 -0.007855 6.905069 -0.010518 4 Br 0.361749 -0.010518 -0.010518 6.845949 Mulliken charges: 1 1 Al 0.655645 2 Cl -0.234491 3 Cl -0.234491 4 Br -0.186663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.655645 2 Cl -0.234491 3 Cl -0.234491 4 Br -0.186663 Electronic spatial extent (au): = 549.6322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4604 Tot= 0.4604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4137 YY= -58.9786 ZZ= -57.5889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5801 YY= -3.9849 ZZ= -2.5952 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 65.6688 XYY= 0.0000 XXY= 0.0000 XXZ= 16.5530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 28.9538 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.1767 YYYY= -627.3393 ZZZZ= -805.1337 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -114.2061 XXZZ= -145.7054 YYZZ= -251.3355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.275872133530D+01 E-N=-8.290811279490D+02 KE= 2.570940380583D+02 Symmetry A1 KE= 2.070974347800D+02 Symmetry A2 KE= 1.732737377903D+00 Symmetry B1 KE= 2.256728047963D+01 Symmetry B2 KE= 2.569658542076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.183717 79.226328 2 (A1)--O -4.268956 10.844290 3 (B1)--O -2.824804 9.825501 4 (A1)--O -2.820340 9.813488 5 (B2)--O -2.820285 9.812172 6 (A1)--O -0.828759 0.562246 7 (B2)--O -0.820514 0.568071 8 (A1)--O -0.781555 0.481312 9 (A1)--O -0.462317 0.973096 10 (B2)--O -0.398858 0.932182 11 (A1)--O -0.389428 0.812872 12 (B1)--O -0.361851 0.793962 13 (A1)--O -0.350104 0.835084 14 (A2)--O -0.347103 0.866369 15 (B2)--O -0.344989 0.827790 16 (B1)--O -0.329518 0.664177 17 (B2)--O -0.322322 0.708078 18 (A1)--V -0.118447 1.229109 19 (B1)--V -0.083060 0.931337 20 (B2)--V 0.023293 0.811364 21 (A1)--V 0.025883 0.859229 22 (A1)--V 0.082597 0.777384 23 (B1)--V 0.142265 0.914965 24 (A1)--V 0.153811 1.265150 25 (B2)--V 0.165638 1.314675 26 (B1)--V 0.375591 1.199313 27 (A2)--V 0.385700 1.228920 28 (A1)--V 0.398636 1.088786 29 (A1)--V 0.466767 1.295842 30 (B2)--V 0.474962 1.379932 31 (B1)--V 0.531095 1.188057 32 (B2)--V 0.544004 1.216764 33 (A1)--V 0.566952 1.423013 34 (A2)--V 0.694533 1.614804 35 (B2)--V 0.717522 1.658421 36 (A1)--V 0.722763 1.691993 37 (B2)--V 0.732293 1.726764 38 (A1)--V 0.738141 1.648814 39 (B1)--V 0.744969 1.662044 40 (B2)--V 7.594128 2.822191 41 (A1)--V 7.613373 2.860077 42 (A1)--V 18.780772 4.330454 Total kinetic energy from orbitals= 2.570940380583D+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: alcl2br freq and opt 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 -53.97861 2 Al 1 S Cor( 2S) 1.99997 -6.45371 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 -2.82435 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) 0.28535 0.01830 10 Al 1 py Ryd( 4p) 0.00652 0.21546 11 Al 1 pz Cor( 2p) 1.99998 -2.81805 12 Al 1 pz Val( 3p) 0.31275 0.00453 13 Al 1 pz Ryd( 4p) 0.00889 0.22328 14 Al 1 dxy Ryd( 3d) 0.00549 0.40671 15 Al 1 dxz Ryd( 3d) 0.00514 0.39918 16 Al 1 dyz Ryd( 3d) 0.01325 0.59116 17 Al 1 dx2y2 Ryd( 3d) 0.00527 0.58355 18 Al 1 dz2 Ryd( 3d) 0.01207 0.50958 19 Cl 2 S Val( 3S) 1.92747 -0.77288 20 Cl 2 S Ryd( 4S) 0.00032 7.14746 21 Cl 2 px Val( 3p) 1.91783 -0.34075 22 Cl 2 px Ryd( 4p) 0.00014 0.70199 23 Cl 2 py Val( 3p) 1.75227 -0.35545 24 Cl 2 py Ryd( 4p) 0.00026 0.86713 25 Cl 2 pz Val( 3p) 1.88355 -0.34363 26 Cl 2 pz Ryd( 4p) 0.00011 0.78384 27 Cl 3 S Val( 3S) 1.92747 -0.77288 28 Cl 3 S Ryd( 4S) 0.00032 7.14746 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 0.78384 35 Br 4 S Val( 4S) 1.92782 -0.73520 36 Br 4 S Ryd( 5S) 0.00010 18.50544 37 Br 4 px Val( 4p) 1.91590 -0.32035 38 Br 4 px Ryd( 5p) 0.00026 0.51710 39 Br 4 py Val( 4p) 1.94836 -0.31668 40 Br 4 py Ryd( 5p) 0.00009 0.57511 41 Br 4 pz Val( 4p) 1.60952 -0.33619 42 Br 4 pz Ryd( 5p) 0.00067 0.57952 [ 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 1.36662 9.99984 1.57598 0.05756 11.63338 Cl 2 -0.48195 10.00000 7.48112 0.00084 17.48195 Cl 3 -0.48195 10.00000 7.48112 0.00084 17.48195 Br 4 -0.40271 28.00000 7.40159 0.00112 35.40271 ======================================================================= * 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) Cl 2 [core]3S( 1.93)3p( 5.55) Cl 3 [core]3S( 1.93)3p( 5.55) Br 4 [core]4S( 1.93)4p( 5.47) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 81.42486 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. (1.96310) BD ( 1)Al 1 -Cl 2 ( 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 2 s( 16.08%)p 5.22( 83.92%) -0.4009 -0.0081 0.0000 0.0000 0.7955 0.0110 -0.4542 -0.0065 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 0.4542 0.0065 3. (1.95431) BD ( 1)Al 1 -Br 4 ( 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 4 s( 12.85%)p 6.78( 87.15%) -0.3585 0.0042 0.0000 0.0000 0.0000 0.0000 0.9333 0.0202 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. (1.98388) LP ( 1)Cl 2 s( 83.92%)p 0.19( 16.08%) 0.9161 -0.0033 0.0000 0.0000 0.3426 0.0009 -0.2084 -0.0005 11. (1.94677) LP ( 2)Cl 2 s( 0.01%)p99.99( 99.99%) 0.0102 -0.0001 0.0000 0.0000 0.4996 -0.0019 0.8662 -0.0030 12. (1.91791) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0066 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 -0.0030 15. (1.91791) 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. (1.98290) LP ( 1)Br 4 s( 87.14%)p 0.15( 12.86%) 0.9335 0.0015 0.0000 0.0000 0.0000 0.0000 0.3586 0.0002 17. (1.94843) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0059 0.0000 0.0000 18. (1.91606) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0094 0.0000 0.0000 0.0000 0.0000 19. (0.02347) RY*( 1)Al 1 s( 0.08%)p99.99( 40.24%)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 0.2102 -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%)d91.32( 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( 62.77%)d60.07( 36.62%) 0.0000 0.0000 0.0042 0.0780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0356 -0.7915 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 -0.0008 0.0519 0.0000 0.0000 0.0000 -0.4985 0.2740 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. (0.00022) RY*( 1)Cl 2 s( 73.51%)p 0.36( 26.49%) 0.0019 0.8574 0.0000 0.0000 0.0011 0.4051 -0.0008 -0.3174 29. (0.00006) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3)Cl 2 s( 11.70%)p 7.55( 88.30%) 31. (0.00001) RY*( 4)Cl 2 s( 14.79%)p 5.76( 85.21%) 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 -0.3174 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( 14.79%)p 5.76( 85.21%) 36. (0.00008) RY*( 1)Br 4 s( 70.59%)p 0.42( 29.41%) 37. (0.00009) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 38. (0.00002) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 39. (0.00002) RY*( 4)Br 4 s( 29.41%)p 2.40( 70.59%) 40. (0.09496) BD*( 1)Al 1 -Cl 2 ( 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 2 s( 16.08%)p 5.22( 83.92%) -0.4009 -0.0081 0.0000 0.0000 0.7955 0.0110 -0.4542 -0.0065 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 0.4542 0.0065 42. (0.08722) BD*( 1)Al 1 -Br 4 ( 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 4 s( 12.85%)p 6.78( 87.15%) -0.3585 0.0042 0.0000 0.0000 0.0000 0.0000 0.9333 0.0202 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)Cl 2 -- -- 30.0 90.0 -- -- -- -- 12. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.0 270.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 41. BD*( 1)Al 1 -Cl 3 4.14 0.58 0.045 1. BD ( 1)Al 1 -Cl 2 / 42. BD*( 1)Al 1 -Br 4 3.64 0.57 0.041 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Cl 2 4.14 0.58 0.045 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Br 4 3.64 0.57 0.041 3. BD ( 1)Al 1 -Br 4 / 40. BD*( 1)Al 1 -Cl 2 4.80 0.54 0.046 3. BD ( 1)Al 1 -Br 4 / 41. BD*( 1)Al 1 -Cl 3 4.80 0.54 0.046 10. LP ( 1)Cl 2 / 20. RY*( 2)Al 1 0.95 1.24 0.031 10. LP ( 1)Cl 2 / 23. RY*( 5)Al 1 0.54 0.94 0.020 10. LP ( 1)Cl 2 / 40. BD*( 1)Al 1 -Cl 2 0.67 0.73 0.020 10. LP ( 1)Cl 2 / 42. BD*( 1)Al 1 -Br 4 0.54 0.71 0.018 11. LP ( 2)Cl 2 / 19. RY*( 1)Al 1 2.45 0.81 0.040 11. LP ( 2)Cl 2 / 20. RY*( 2)Al 1 0.82 0.88 0.024 11. LP ( 2)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 5.24 0.37 0.040 11. LP ( 2)Cl 2 / 42. BD*( 1)Al 1 -Br 4 4.78 0.36 0.037 12. LP ( 3)Cl 2 / 9. LP*( 1)Al 1 14.32 0.23 0.053 12. LP ( 3)Cl 2 / 21. RY*( 3)Al 1 1.24 0.75 0.028 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 / 41. BD*( 1)Al 1 -Cl 3 0.67 0.73 0.020 13. LP ( 1)Cl 3 / 42. BD*( 1)Al 1 -Br 4 0.54 0.71 0.018 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 -Cl 2 5.24 0.37 0.040 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Br 4 4.78 0.36 0.037 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)Br 4 / 19. RY*( 1)Al 1 2.05 1.15 0.043 16. LP ( 1)Br 4 / 24. RY*( 6)Al 1 0.68 0.96 0.023 16. LP ( 1)Br 4 / 36. RY*( 1)Br 4 0.65 14.98 0.089 16. LP ( 1)Br 4 / 39. RY*( 4)Br 4 0.53 5.46 0.048 16. LP ( 1)Br 4 / 40. BD*( 1)Al 1 -Cl 2 0.50 0.71 0.017 16. LP ( 1)Br 4 / 41. BD*( 1)Al 1 -Cl 3 0.50 0.71 0.017 16. LP ( 1)Br 4 / 42. BD*( 1)Al 1 -Br 4 0.65 0.70 0.019 17. LP ( 2)Br 4 / 20. RY*( 2)Al 1 2.80 0.86 0.044 17. LP ( 2)Br 4 / 28. RY*( 1)Cl 2 0.61 6.78 0.058 17. LP ( 2)Br 4 / 32. RY*( 1)Cl 3 0.61 6.78 0.058 17. LP ( 2)Br 4 / 40. BD*( 1)Al 1 -Cl 2 4.95 0.35 0.038 17. LP ( 2)Br 4 / 41. BD*( 1)Al 1 -Cl 3 4.95 0.35 0.038 18. LP ( 3)Br 4 / 9. LP*( 1)Al 1 13.63 0.21 0.049 18. LP ( 3)Br 4 / 22. RY*( 4)Al 1 1.44 0.72 0.029 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.96310 -0.54749 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.96310 -0.54749 40(g),42(g) 3. BD ( 1)Al 1 -Br 4 1.95431 -0.50499 40(g),41(g) 4. CR ( 1)Al 1 2.00000 -53.97861 5. CR ( 2)Al 1 1.99997 -6.45371 6. CR ( 3)Al 1 1.99992 -2.82435 7. CR ( 4)Al 1 1.99998 -2.81771 8. CR ( 5)Al 1 1.99998 -2.81805 9. LP*( 1)Al 1 0.23729 -0.11506 10. LP ( 1)Cl 2 1.98388 -0.69092 20(v),40(g),42(v),23(v) 41(v) 11. LP ( 2)Cl 2 1.94677 -0.33768 41(v),42(v),19(v),20(v) 12. LP ( 3)Cl 2 1.91791 -0.34078 9(v),21(v) 13. LP ( 1)Cl 3 1.98388 -0.69092 20(v),41(g),42(v),23(v) 40(v) 14. LP ( 2)Cl 3 1.94677 -0.33768 40(v),42(v),19(v),20(v) 15. LP ( 3)Cl 3 1.91791 -0.34078 9(v),21(v) 16. LP ( 1)Br 4 1.98290 -0.67678 19(v),24(v),42(g),36(g) 39(g),40(v),41(v) 17. LP ( 2)Br 4 1.94843 -0.31679 40(v),41(v),20(v),28(r) 32(r) 18. LP ( 3)Br 4 1.91606 -0.32042 9(v),22(v) 19. RY*( 1)Al 1 0.02347 0.47190 20. RY*( 2)Al 1 0.02013 0.54533 21. RY*( 3)Al 1 0.00549 0.40671 22. RY*( 4)Al 1 0.00520 0.39599 23. RY*( 5)Al 1 0.00279 0.24884 24. RY*( 6)Al 1 0.00261 0.28273 25. RY*( 7)Al 1 0.00017 0.24312 26. RY*( 8)Al 1 0.00000 0.46233 27. RY*( 9)Al 1 0.00000 0.14530 28. RY*( 1)Cl 2 0.00022 6.45905 29. RY*( 2)Cl 2 0.00006 0.70202 30. RY*( 3)Cl 2 0.00003 1.06405 31. RY*( 4)Cl 2 0.00001 1.27679 32. RY*( 1)Cl 3 0.00022 6.45905 33. RY*( 2)Cl 3 0.00006 0.70202 34. RY*( 3)Cl 3 0.00003 1.06405 35. RY*( 4)Cl 3 0.00001 1.27679 36. RY*( 1)Br 4 0.00008 14.30069 37. RY*( 2)Br 4 0.00009 0.51717 38. RY*( 3)Br 4 0.00002 0.57522 39. RY*( 4)Br 4 0.00002 4.78480 40. BD*( 1)Al 1 -Cl 2 0.09496 0.03702 41. BD*( 1)Al 1 -Cl 3 0.09496 0.03702 42. BD*( 1)Al 1 -Br 4 0.08722 0.02098 ------------------------------- 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 0.000000000 0.000000000 -0.006110239 2 17 0.000000000 0.029816977 0.016737675 3 17 0.000000000 -0.029816977 0.016737675 4 35 0.000000000 0.000000000 -0.027365111 ------------------------------------------------------------------- Cartesian Forces: Max 0.029816977 RMS 0.016136367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034191097 RMS 0.021006636 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 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 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 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.92360375D-02 EMin= 3.72915823D-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)= 0.10974649 RMS(Int)= 0.00440448 Iteration 2 RMS(Cart)= 0.00386749 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.03419 0.00000 -0.15031 -0.15031 4.08268 R2 4.23299 -0.03419 0.00000 -0.15031 -0.15031 4.08268 R3 4.51645 -0.02737 0.00000 -0.21165 -0.21165 4.30479 A1 2.09440 -0.00117 0.00000 -0.00362 -0.00362 2.09078 A2 2.09440 0.00058 0.00000 0.00181 0.00181 2.09621 A3 2.09440 0.00058 0.00000 0.00181 0.00181 2.09621 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.034191 0.000450 NO RMS Force 0.021007 0.000300 NO Maximum Displacement 0.193117 0.001800 NO RMS Displacement 0.112580 0.001200 NO Predicted change in Energy=-1.022416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.545924 2 17 0 0.000000 -1.869056 -1.629539 3 17 0 0.000000 1.869056 -1.629539 4 35 0 0.000000 0.000000 1.732075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.160462 0.000000 3 Cl 2.160462 3.738113 0.000000 4 Br 2.277999 3.846274 3.846274 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 -0.523013 2 17 0 0.000000 1.869056 -1.606628 3 17 0 0.000000 -1.869056 -1.606628 4 35 0 0.000000 0.000000 1.754986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0685260 1.1748854 0.7492978 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 86.1373648513 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.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=1299277. 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) = -285.701020736 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.000000000 0.000000000 -0.011910847 2 17 0.000000000 0.014830010 0.008010808 3 17 0.000000000 -0.014830010 0.008010808 4 35 0.000000000 0.000000000 -0.004110768 ------------------------------------------------------------------- Cartesian Forces: Max 0.014830010 RMS 0.007783375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016847678 RMS 0.009160894 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 0.14420 R2 -0.02668 0.14420 R3 -0.00145 -0.00145 0.11199 A1 -0.00236 -0.00236 -0.00195 0.24993 A2 0.00118 0.00118 0.00097 0.00003 0.24998 A3 0.00118 0.00118 0.00097 0.00003 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24998 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11121 0.11813 0.17088 0.25000 Eigenvalues --- 0.25007 RFO step: Lambda=-1.56272135D-03 EMin= 3.72915823D-03 Quartic linear search produced a step of 0.43817. Iteration 1 RMS(Cart)= 0.06363020 RMS(Int)= 0.00010954 Iteration 2 RMS(Cart)= 0.00019229 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08268 -0.01685 -0.06586 -0.05577 -0.12163 3.96105 R2 4.08268 -0.01685 -0.06586 -0.05577 -0.12163 3.96105 R3 4.30479 -0.00411 -0.09274 0.08305 -0.00969 4.29510 A1 2.09078 -0.00138 -0.00159 -0.00604 -0.00762 2.08315 A2 2.09621 0.00069 0.00079 0.00302 0.00381 2.10002 A3 2.09621 0.00069 0.00079 0.00302 0.00381 2.10002 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016848 0.000450 NO RMS Force 0.009161 0.000300 NO Maximum Displacement 0.112819 0.001800 NO RMS Displacement 0.063574 0.001200 NO Predicted change in Energy=-2.409467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.557331 2 17 0 0.000000 -1.809355 -1.615567 3 17 0 0.000000 1.809355 -1.615567 4 35 0 0.000000 0.000000 1.715538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.096099 0.000000 3 Cl 2.096099 3.618711 0.000000 4 Br 2.272870 3.790782 3.790782 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 -0.531346 2 17 0 0.000000 1.809355 -1.589583 3 17 0 0.000000 -1.809355 -1.589583 4 35 0 0.000000 0.000000 1.741523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2072832 1.1950980 0.7753158 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 87.9801423272 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.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=1299277. 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) = -285.702961664 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000000000 0.000000000 0.003947840 2 17 0.000000000 -0.001835279 -0.001031372 3 17 0.000000000 0.001835279 -0.001031372 4 35 0.000000000 0.000000000 -0.001885097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003947840 RMS 0.001527607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104914 RMS 0.001332489 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= 1.73D-01 DXNew= 8.4853D-01 5.1760D-01 Trust test= 8.06D-01 RLast= 1.73D-01 DXMaxT set to 5.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16324 R2 -0.00764 0.16324 R3 0.00474 0.00474 0.11261 A1 -0.00169 -0.00169 -0.00163 0.24993 A2 0.00084 0.00084 0.00081 0.00003 0.24998 A3 0.00084 0.00084 0.00081 0.00003 -0.00002 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24998 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11157 0.15652 0.17088 0.25000 Eigenvalues --- 0.25003 RFO step: Lambda=-4.00798076D-05 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.09397. Iteration 1 RMS(Cart)= 0.00777748 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96105 0.00210 0.01143 0.00113 0.01256 3.97361 R2 3.96105 0.00210 0.01143 0.00113 0.01256 3.97361 R3 4.29510 -0.00189 0.00091 -0.01886 -0.01795 4.27715 A1 2.08315 0.00010 0.00072 -0.00034 0.00038 2.08353 A2 2.10002 -0.00005 -0.00036 0.00017 -0.00019 2.09983 A3 2.10002 -0.00005 -0.00036 0.00017 -0.00019 2.09983 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002105 0.000450 NO RMS Force 0.001332 0.000300 NO Maximum Displacement 0.011217 0.001800 NO RMS Displacement 0.007778 0.001200 NO Predicted change in Energy=-4.619398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.553450 2 17 0 0.000000 -1.815291 -1.614699 3 17 0 0.000000 1.815291 -1.614699 4 35 0 0.000000 0.000000 1.709921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102744 0.000000 3 Cl 2.102744 3.630582 0.000000 4 Br 2.263371 3.787925 3.787925 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 -0.526043 2 17 0 0.000000 1.815291 -1.587292 3 17 0 0.000000 -1.815291 -1.587292 4 35 0 0.000000 0.000000 1.737328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1928721 1.2002303 0.7756770 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 87.9107516272 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.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=1299277. 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) = -285.703000041 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 0.000000000 0.000000000 -0.000420840 2 17 0.000000000 0.000058950 -0.000046451 3 17 0.000000000 -0.000058950 -0.000046451 4 35 0.000000000 0.000000000 0.000513743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513743 RMS 0.000194144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513743 RMS 0.000212738 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= -3.84D-05 DEPred=-4.62D-05 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 8.7050D-01 7.5760D-02 Trust test= 8.31D-01 RLast= 2.53D-02 DXMaxT set to 5.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16823 R2 -0.00265 0.16823 R3 -0.00290 -0.00290 0.12936 A1 0.00221 0.00221 -0.00729 0.25057 A2 -0.00110 -0.00110 0.00364 -0.00029 0.25014 A3 -0.00110 -0.00110 0.00364 -0.00029 0.00014 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25014 D1 0.00000 0.00373 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.12832 0.16577 0.17088 0.25000 Eigenvalues --- 0.25171 RFO step: Lambda=-1.15203614D-06 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.10345. Iteration 1 RMS(Cart)= 0.00158219 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97361 -0.00003 -0.00130 0.00121 -0.00008 3.97353 R2 3.97361 -0.00003 -0.00130 0.00121 -0.00008 3.97353 R3 4.27715 0.00051 0.00186 0.00206 0.00391 4.28107 A1 2.08353 -0.00019 -0.00004 -0.00058 -0.00062 2.08291 A2 2.09983 0.00009 0.00002 0.00029 0.00031 2.10014 A3 2.09983 0.00009 0.00002 0.00029 0.00031 2.10014 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.003448 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-1.094356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.553697 2 17 0 0.000000 -1.814922 -1.615488 3 17 0 0.000000 1.814922 -1.615488 4 35 0 0.000000 0.000000 1.711745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102699 0.000000 3 Cl 2.102699 3.629844 0.000000 4 Br 2.265442 3.790043 3.790043 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 -0.526702 2 17 0 0.000000 1.814922 -1.588493 3 17 0 0.000000 -1.814922 -1.588493 4 35 0 0.000000 0.000000 1.738740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1937636 1.1983188 0.7749895 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 87.8860741671 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.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=1299277. 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) = -285.703001089 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 0.000000000 0.000000000 0.000084329 2 17 0.000000000 0.000041262 -0.000018560 3 17 0.000000000 -0.000041262 -0.000018560 4 35 0.000000000 0.000000000 -0.000047208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084329 RMS 0.000033459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097632 RMS 0.000050574 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.05D-06 DEPred=-1.09D-06 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-03 DXNew= 8.7050D-01 1.1968D-02 Trust test= 9.58D-01 RLast= 3.99D-03 DXMaxT set to 5.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17145 R2 0.00058 0.17145 R3 0.00387 0.00387 0.14682 A1 0.00200 0.00200 0.01396 0.23513 A2 -0.00100 -0.00100 -0.00698 0.00744 0.24628 A3 -0.00100 -0.00100 -0.00698 0.00744 -0.00372 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24628 D1 0.00000 0.00373 ITU= 1 1 1 1 0 Eigenvalues --- 0.00373 0.14260 0.17088 0.17244 0.23150 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.76913192D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96083 0.03917 Iteration 1 RMS(Cart)= 0.00034964 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.54D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97353 -0.00003 0.00000 -0.00014 -0.00014 3.97339 R2 3.97353 -0.00003 0.00000 -0.00014 -0.00014 3.97339 R3 4.28107 -0.00005 -0.00015 -0.00010 -0.00026 4.28081 A1 2.08291 -0.00010 0.00002 -0.00044 -0.00041 2.08250 A2 2.10014 0.00005 -0.00001 0.00022 0.00021 2.10034 A3 2.10014 0.00005 -0.00001 0.00022 0.00021 2.10034 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-3.976726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1027 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2654 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3418 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.3291 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.3291 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.553697 2 17 0 0.000000 -1.814922 -1.615488 3 17 0 0.000000 1.814922 -1.615488 4 35 0 0.000000 0.000000 1.711745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102699 0.000000 3 Cl 2.102699 3.629844 0.000000 4 Br 2.265442 3.790043 3.790043 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 -0.526702 2 17 0 0.000000 1.814922 -1.588493 3 17 0 0.000000 -1.814922 -1.588493 4 35 0 0.000000 0.000000 1.738740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1937636 1.1983188 0.7749895 ********************************************************************** 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 -- -56.15437 -4.24701 -2.80206 -2.79849 -2.79837 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78663 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35646 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33184 -0.32200 Alpha virt. eigenvalues -- -0.07899 -0.06240 0.04627 0.05263 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17185 0.18445 0.38093 0.39063 Alpha virt. eigenvalues -- 0.40085 0.47841 0.48396 0.52807 0.54564 Alpha virt. eigenvalues -- 0.60304 0.68931 0.72014 0.72780 0.74101 Alpha virt. eigenvalues -- 0.75224 0.76782 7.98750 8.11543 18.97692 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -56.15437 -4.24701 -2.80206 -2.79849 -2.79837 1 1 Al 1S 0.99722 -0.26240 0.00000 0.00000 -0.00008 2 2S 0.01094 1.02664 0.00000 0.00000 0.00028 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 Cl 1S -0.00018 0.00028 0.00000 0.00127 -0.00076 20 2S 0.00069 -0.00177 0.00000 -0.00415 0.00238 21 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 22 3PY 0.00000 -0.00030 0.00000 -0.00121 0.00089 23 3PZ 0.00002 0.00014 0.00000 0.00088 -0.00028 24 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 25 4PY -0.00063 0.00239 0.00000 0.00400 -0.00287 26 4PZ 0.00031 -0.00127 0.00000 -0.00296 0.00082 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 -0.00089 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 Br 1S -0.00002 -0.00004 0.00000 0.00000 0.00021 36 2S 0.00021 -0.00055 0.00000 0.00000 -0.00208 37 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 39 3PZ -0.00010 0.00008 0.00000 0.00000 -0.00040 40 4PX 0.00000 0.00000 0.00011 0.00000 0.00000 41 4PY 0.00000 0.00000 0.00000 -0.00075 0.00000 42 4PZ -0.00038 0.00182 0.00000 0.00000 0.00442 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -0.84324 -0.83038 -0.78663 -0.46681 -0.40677 1 1 Al 1S 0.01837 0.00000 0.00875 0.04327 0.00000 2 2S -0.08793 0.00000 -0.04157 -0.20128 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.06506 0.00000 0.00000 -0.13136 5 2PZ 0.03061 0.00000 -0.05179 0.01179 0.00000 6 3S 0.17025 0.00000 0.08246 0.51781 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.12276 0.00000 0.00000 0.33687 9 3PZ -0.05614 0.00000 0.09661 -0.02391 0.00000 10 4S -0.01689 0.00000 -0.00340 0.00604 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.01950 0.00000 0.00000 -0.03436 13 4PZ 0.00920 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 -0.04724 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 Cl 1S 0.39755 0.41458 -0.06534 -0.13343 -0.09231 20 2S 0.26334 0.27353 -0.04432 -0.14867 -0.12629 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY -0.05291 -0.04608 0.00415 -0.21517 -0.26030 23 3PZ 0.02980 0.02873 -0.00013 0.12306 0.22391 24 4PX 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3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 23 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 24 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 25 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 26 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 27 3 Cl 1S 0.00000 -0.00321 -0.00133 0.00019 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 Br 1S 0.00000 0.00000 -0.00115 0.00151 0.00000 36 2S 0.00000 0.00000 -0.00559 0.00499 0.00000 37 3PX 0.00537 0.00000 0.00000 0.00000 0.00533 38 3PY 0.00000 0.00846 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.00661 0.01995 0.00000 40 4PX 0.01333 0.00000 0.00000 0.00000 0.01132 41 4PY 0.00000 0.02195 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 -0.00787 0.00982 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 0.00970 19 2 Cl 1S 0.00428 0.00240 0.00000 0.72390 20 2S 0.00212 0.00088 0.00000 0.43221 0.37609 21 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 22 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 23 3PZ 0.00049 0.00505 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 25 4PY 0.01327 0.00100 0.00000 0.00000 0.00000 26 4PZ -0.00002 0.00643 0.00000 0.00000 0.00000 27 3 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00003 28 2S 0.00212 0.00088 0.00000 0.00003 0.00023 29 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 30 3PY 0.01407 0.00254 0.00000 0.00000 -0.00011 31 3PZ 0.00049 0.00505 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 33 4PY 0.01327 0.00100 0.00000 -0.00011 -0.00125 34 4PZ -0.00002 0.00643 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 36 2S 0.00000 0.00000 0.00000 0.00001 0.00014 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00562 0.00000 0.00000 0.00000 -0.00010 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.01094 0.00000 0.00000 -0.00010 -0.00113 42 4PZ 0.00000 0.00000 0.00000 -0.00010 -0.00035 21 22 23 24 25 21 3PX 0.52667 22 3PY 0.00000 0.48143 23 3PZ 0.00000 0.00000 0.52435 24 4PX 0.34903 0.00000 0.00000 0.56965 25 4PY 0.00000 0.26222 0.00000 0.00000 0.35895 26 4PZ 0.00000 0.00000 0.32411 0.00000 0.00000 27 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 28 2S 0.00000 -0.00011 0.00000 0.00000 -0.00125 29 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX -0.00004 0.00000 0.00000 -0.00085 0.00000 33 4PY 0.00000 -0.00075 0.00000 0.00000 -0.00753 34 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00005 0.00000 0.00019 37 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 40 4PX -0.00007 0.00000 0.00000 -0.00104 0.00000 41 4PY 0.00000 -0.00001 -0.00031 0.00000 -0.00007 42 4PZ 0.00000 -0.00024 -0.00070 0.00000 -0.00148 26 27 28 29 30 26 4PZ 0.49867 27 3 Cl 1S 0.00000 0.72390 28 2S 0.00000 0.43221 0.37609 29 3PX 0.00000 0.00000 0.00000 0.52667 30 3PY 0.00000 0.00000 0.00000 0.00000 0.48143 31 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.34903 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.26222 34 4PZ -0.00016 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S -0.00003 0.00000 0.00001 0.00000 0.00000 36 2S -0.00093 0.00001 0.00014 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00031 0.00000 -0.00010 0.00000 0.00000 39 3PZ -0.00059 0.00000 -0.00005 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 41 4PY -0.00308 -0.00010 -0.00113 0.00000 -0.00001 42 4PZ -0.00483 -0.00010 -0.00035 0.00000 -0.00024 31 32 33 34 35 31 3PZ 0.52435 32 4PX 0.00000 0.56965 33 4PY 0.00000 0.00000 0.35895 34 4PZ 0.32411 0.00000 0.00000 0.49867 35 4 Br 1S 0.00000 0.00000 0.00000 -0.00003 0.16386 36 2S -0.00005 0.00000 0.00019 -0.00093 0.31631 37 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00003 -0.00031 0.00000 39 3PZ 0.00000 0.00000 -0.00022 -0.00059 0.00000 40 4PX 0.00000 -0.00104 0.00000 0.00000 0.00000 41 4PY -0.00031 0.00000 -0.00007 -0.00308 0.00000 42 4PZ -0.00070 0.00000 -0.00148 -0.00483 0.00000 36 37 38 39 40 36 2S 1.17909 37 3PX 0.00000 0.56915 38 3PY 0.00000 0.00000 0.59576 39 3PZ 0.00000 0.00000 0.00000 0.46707 40 4PX 0.00000 0.36506 0.00000 0.00000 0.50825 41 4PY 0.00000 0.00000 0.37238 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.22269 0.00000 41 42 41 4PY 0.50420 42 4PZ 0.00000 0.23216 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 0.23076 8 3PY 0.50286 9 3PZ 0.51520 10 4S -0.02052 11 4PX 0.09511 12 4PY 0.02617 13 4PZ 0.01620 14 5D 0 0.08463 15 5D+1 0.03553 16 5D-1 0.11513 17 5D+2 0.04901 18 5D-2 0.03987 19 2 Cl 1S 1.16628 20 2S 0.77257 21 3PX 0.89376 22 3PY 0.82933 23 3PZ 0.88882 24 4PX 0.97454 25 4PY 0.74725 26 4PZ 0.89648 27 3 Cl 1S 1.16628 28 2S 0.77257 29 3PX 0.89376 30 3PY 0.82933 31 3PZ 0.88882 32 4PX 0.97454 33 4PY 0.74725 34 4PZ 0.89648 35 4 Br 1S 0.48130 36 2S 1.47752 37 3PX 0.95441 38 3PY 0.98730 39 3PZ 0.81990 40 4PX 0.92095 41 4PY 0.91679 42 4PZ 0.59275 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296626 0.402442 0.402442 0.409507 2 Cl 0.402442 6.794857 -0.012769 -0.015500 3 Cl 0.402442 -0.012769 6.794857 -0.015500 4 Br 0.409507 -0.015500 -0.015500 6.772414 Mulliken charges: 1 1 Al 0.488983 2 Cl -0.169030 3 Cl -0.169030 4 Br -0.150922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488983 2 Cl -0.169030 3 Cl -0.169030 4 Br -0.150922 Electronic spatial extent (au): = 499.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3521 Tot= 0.3521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9596 YY= -57.1512 ZZ= -56.1912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8078 YY= -3.3839 ZZ= -2.4238 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0299 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4811 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4605 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9133 YYYY= -550.4706 ZZZZ= -723.1378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4973 XXZZ= -131.7289 YYZZ= -221.8415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788607416707D+01 E-N=-8.397039444433D+02 KE= 2.574037042411D+02 Symmetry A1 KE= 2.072623639774D+02 Symmetry A2 KE= 1.738190205978D+00 Symmetry B1 KE= 2.256809593408D+01 Symmetry B2 KE= 2.583505412370D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.154375 79.225012 2 (A1)--O -4.247006 10.838195 3 (B1)--O -2.802057 9.821135 4 (B2)--O -2.798490 9.799646 5 (A1)--O -2.798365 9.802050 6 (A1)--O -0.843238 0.583112 7 (B2)--O -0.830378 0.588645 8 (A1)--O -0.786634 0.496174 9 (A1)--O -0.466807 1.004473 10 (B2)--O -0.406767 0.975467 11 (A1)--O -0.396398 0.842207 12 (B1)--O -0.372355 0.795547 13 (A1)--O -0.356464 0.839958 14 (A2)--O -0.353301 0.869095 15 (B2)--O -0.350283 0.827030 16 (B1)--O -0.331845 0.667366 17 (B2)--O -0.322000 0.726740 18 (A1)--V -0.078993 1.099394 19 (B1)--V -0.062402 0.953212 20 (B2)--V 0.046265 0.662565 21 (A1)--V 0.052629 0.691130 22 (A1)--V 0.091370 0.945874 23 (B1)--V 0.141772 0.911845 24 (A1)--V 0.171850 1.476027 25 (B2)--V 0.184453 1.470046 26 (A1)--V 0.380935 1.043732 27 (B1)--V 0.390629 1.228749 28 (A2)--V 0.400853 1.256519 29 (A1)--V 0.478407 1.300312 30 (B2)--V 0.483963 1.383597 31 (B1)--V 0.528072 1.178439 32 (B2)--V 0.545643 1.212135 33 (A1)--V 0.603037 1.513227 34 (A2)--V 0.689314 1.605876 35 (A1)--V 0.720144 1.685160 36 (B2)--V 0.727799 1.672639 37 (A1)--V 0.741013 1.722352 38 (B1)--V 0.752245 1.662651 39 (B2)--V 0.767820 1.868141 40 (B2)--V 7.987503 2.875716 41 (A1)--V 8.115432 2.909768 42 (A1)--V 18.976922 4.336758 Total kinetic energy from orbitals= 2.574037042411D+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: alcl2br freq and opt 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 -54.25491 2 Al 1 S Cor( 2S) 1.99994 -6.11405 3 Al 1 S Val( 3S) 0.65594 -0.21884 4 Al 1 S Ryd( 4S) 0.00010 0.15454 5 Al 1 px Cor( 2p) 1.99986 -2.80121 6 Al 1 px Val( 3p) 0.27053 -0.09852 7 Al 1 px Ryd( 4p) 0.00075 0.13696 8 Al 1 py Cor( 2p) 1.99996 -2.79421 9 Al 1 py Val( 3p) 0.31461 0.06921 10 Al 1 py Ryd( 4p) 0.00571 0.20959 11 Al 1 pz Cor( 2p) 1.99996 -2.79469 12 Al 1 pz Val( 3p) 0.34458 0.05177 13 Al 1 pz Ryd( 4p) 0.00827 0.22072 14 Al 1 dxy Ryd( 3d) 0.00770 0.41518 15 Al 1 dxz Ryd( 3d) 0.00729 0.40591 16 Al 1 dyz Ryd( 3d) 0.01805 0.58204 17 Al 1 dx2y2 Ryd( 3d) 0.00726 0.58331 18 Al 1 dz2 Ryd( 3d) 0.01572 0.51745 19 Cl 2 S Val( 3S) 1.90682 -0.76765 20 Cl 2 S Ryd( 4S) 0.00031 7.59879 21 Cl 2 px Val( 3p) 1.90494 -0.34499 22 Cl 2 px Ryd( 4p) 0.00027 0.70555 23 Cl 2 py Val( 3p) 1.77760 -0.36149 24 Cl 2 py Ryd( 4p) 0.00058 0.86470 25 Cl 2 pz Val( 3p) 1.88356 -0.34808 26 Cl 2 pz Ryd( 4p) 0.00026 0.78825 27 Cl 3 S Val( 3S) 1.90682 -0.76765 28 Cl 3 S Ryd( 4S) 0.00031 7.59879 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) 1.77760 -0.36149 32 Cl 3 py Ryd( 4p) 0.00058 0.86470 33 Cl 3 pz Val( 3p) 1.88356 -0.34808 34 Cl 3 pz Ryd( 4p) 0.00026 0.78825 35 Br 4 S Val( 4S) 1.91054 -0.72733 36 Br 4 S Ryd( 5S) 0.00010 18.70400 37 Br 4 px Val( 4p) 1.90306 -0.32004 38 Br 4 px Ryd( 5p) 0.00041 0.52154 39 Br 4 py Val( 4p) 1.93992 -0.31538 40 Br 4 py Ryd( 5p) 0.00015 0.58426 41 Br 4 pz Val( 4p) 1.63972 -0.33618 42 Br 4 pz Ryd( 5p) 0.00120 0.56865 [ 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 1.34377 9.99972 1.58566 0.07085 11.65623 Cl 2 -0.47434 10.00000 7.47292 0.00143 17.47434 Cl 3 -0.47434 10.00000 7.47292 0.00143 17.47434 Br 4 -0.39509 28.00000 7.39324 0.00185 35.39509 ======================================================================= * Total * 0.00000 57.99972 23.92473 0.07555 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 81.92445 ( 99.9079% of 82) Natural Rydberg Basis 0.07555 ( 0.0921% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.93)3d( 0.06)4p( 0.01) Cl 2 [core]3S( 1.91)3p( 5.57) Cl 3 [core]3S( 1.91)3p( 5.57) Br 4 [core]4S( 1.91)4p( 5.48) 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 81.40928 0.59072 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 81.40928 ( 99.280% of 82) ----------------------------------------------------- Valence non-Lewis 0.51645 ( 0.630% of 82) Rydberg non-Lewis 0.07427 ( 0.091% of 82) ================== ============================ Total non-Lewis 0.59072 ( 0.720% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97722) BD ( 1)Al 1 -Cl 2 ( 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 2 s( 22.86%)p 3.37( 77.14%) -0.4780 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 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%) 0.4780 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 3. (1.97136) BD ( 1)Al 1 -Br 4 ( 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 4 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 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. (0.27123) 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. (1.98433) LP ( 1)Cl 2 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 0.4122 0.0023 -0.2422 -0.0014 11. (1.93890) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0007 -0.0002 0.0000 0.0000 0.5056 -0.0032 0.8627 -0.0055 12. (1.90512) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 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 -0.0023 -0.2422 -0.0014 14. (1.93890) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0007 -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. (1.98365) LP ( 1)Br 4 s( 82.45%)p 0.21( 17.55%) 0.9080 0.0014 0.0000 0.0000 0.0000 0.0000 0.4189 0.0019 17. (1.94006) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 18. (1.90336) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0125 0.0000 0.0000 0.0000 0.0000 19. (0.02781) RY*( 1)Al 1 s( 0.06%)p99.99( 30.27%)d99.99( 69.67%) 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%)d40.15( 26.17%) 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( 26.52%)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. (0.00025) RY*( 1)Cl 2 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 -0.0031 0.3992 0.0013 -0.3566 29. (0.00008) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3)Cl 2 s( 9.22%)p 9.84( 90.78%) 31. (0.00001) RY*( 4)Cl 2 s( 19.43%)p 4.15( 80.57%) 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 -0.3566 33. (0.00008) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3)Cl 3 s( 9.22%)p 9.84( 90.78%) 35. (0.00001) RY*( 4)Cl 3 s( 19.43%)p 4.15( 80.57%) 36. (0.00011) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0125 0.9999 0.0000 0.0000 0.0000 0.0000 37. (0.00009) RY*( 2)Br 4 s( 79.99%)p 0.25( 20.01%) 38. (0.00002) RY*( 3)Br 4 s( 20.02%)p 4.00( 79.98%) 39. (0.00001) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 40. (0.08379) BD*( 1)Al 1 -Cl 2 ( 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 2 s( 22.86%)p 3.37( 77.14%) -0.4780 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 41. (0.08379) 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%) 0.4780 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 42. (0.07766) BD*( 1)Al 1 -Br 4 ( 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 4 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 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)Cl 2 -- -- 30.4 90.0 -- -- -- -- 12. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.4 270.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 41. BD*( 1)Al 1 -Cl 3 3.08 0.73 0.043 1. BD ( 1)Al 1 -Cl 2 / 42. BD*( 1)Al 1 -Br 4 2.60 0.69 0.038 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Cl 2 3.08 0.73 0.043 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Br 4 2.60 0.69 0.038 3. BD ( 1)Al 1 -Br 4 / 40. BD*( 1)Al 1 -Cl 2 3.56 0.66 0.044 3. BD ( 1)Al 1 -Br 4 / 41. BD*( 1)Al 1 -Cl 3 3.56 0.66 0.044 6. CR ( 3)Al 1 / 9. LP*( 1)Al 1 0.53 2.70 0.036 10. LP ( 1)Cl 2 / 20. RY*( 2)Al 1 0.97 1.21 0.031 10. LP ( 1)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 0.69 0.78 0.021 10. LP ( 1)Cl 2 / 42. BD*( 1)Al 1 -Br 4 0.79 0.75 0.022 11. LP ( 2)Cl 2 / 19. RY*( 1)Al 1 3.26 0.83 0.047 11. LP ( 2)Cl 2 / 20. RY*( 2)Al 1 1.04 0.89 0.027 11. LP ( 2)Cl 2 / 32. RY*( 1)Cl 3 0.74 7.07 0.065 11. LP ( 2)Cl 2 / 37. RY*( 2)Br 4 0.62 16.35 0.092 11. LP ( 2)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 6.82 0.46 0.050 11. LP ( 2)Cl 2 / 42. BD*( 1)Al 1 -Br 4 6.24 0.43 0.046 12. LP ( 3)Cl 2 / 9. LP*( 1)Al 1 18.57 0.24 0.063 12. LP ( 3)Cl 2 / 21. RY*( 3)Al 1 1.78 0.76 0.034 12. LP ( 3)Cl 2 / 22. RY*( 4)Al 1 0.61 0.75 0.019 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 -Cl 2 0.69 0.78 0.021 13. LP ( 1)Cl 3 / 42. BD*( 1)Al 1 -Br 4 0.79 0.75 0.022 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 / 28. RY*( 1)Cl 2 0.74 7.07 0.065 14. LP ( 2)Cl 3 / 37. RY*( 2)Br 4 0.62 16.35 0.092 14. LP ( 2)Cl 3 / 40. BD*( 1)Al 1 -Cl 2 6.82 0.46 0.050 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Br 4 6.24 0.43 0.046 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)Br 4 / 19. RY*( 1)Al 1 1.86 1.14 0.041 16. LP ( 1)Br 4 / 23. RY*( 5)Al 1 0.79 0.91 0.024 16. LP ( 1)Br 4 / 37. RY*( 2)Br 4 0.69 16.66 0.096 16. LP ( 1)Br 4 / 38. RY*( 3)Br 4 0.52 3.92 0.041 16. LP ( 1)Br 4 / 40. BD*( 1)Al 1 -Cl 2 0.72 0.77 0.021 16. LP ( 1)Br 4 / 41. BD*( 1)Al 1 -Cl 3 0.72 0.77 0.021 17. LP ( 2)Br 4 / 20. RY*( 2)Al 1 3.53 0.86 0.050 17. LP ( 2)Br 4 / 28. RY*( 1)Cl 2 0.80 7.04 0.068 17. LP ( 2)Br 4 / 32. RY*( 1)Cl 3 0.80 7.04 0.068 17. LP ( 2)Br 4 / 40. BD*( 1)Al 1 -Cl 2 6.32 0.44 0.047 17. LP ( 2)Br 4 / 41. BD*( 1)Al 1 -Cl 3 6.32 0.44 0.047 18. LP ( 3)Br 4 / 9. LP*( 1)Al 1 17.46 0.22 0.058 18. LP ( 3)Br 4 / 22. RY*( 4)Al 1 2.06 0.72 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.97722 -0.60459 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.97722 -0.60459 40(g),42(g) 3. BD ( 1)Al 1 -Br 4 1.97136 -0.54331 40(g),41(g) 4. CR ( 1)Al 1 2.00000 -54.25491 5. CR ( 2)Al 1 1.99994 -6.11405 6. CR ( 3)Al 1 1.99986 -2.80121 9(g) 7. CR ( 4)Al 1 1.99996 -2.79421 8. CR ( 5)Al 1 1.99996 -2.79469 9. LP*( 1)Al 1 0.27123 -0.10120 10. LP ( 1)Cl 2 1.98433 -0.65962 20(v),42(v),41(v) 11. LP ( 2)Cl 2 1.93890 -0.34092 41(v),42(v),19(v),20(v) 32(r),37(r) 12. LP ( 3)Cl 2 1.90512 -0.34509 9(v),21(v),22(v) 13. LP ( 1)Cl 3 1.98433 -0.65962 20(v),42(v),40(v) 14. LP ( 2)Cl 3 1.93890 -0.34092 40(v),42(v),19(v),20(v) 28(r),37(r) 15. LP ( 3)Cl 3 1.90512 -0.34509 9(v),21(v),22(v) 16. LP ( 1)Br 4 1.98365 -0.65277 19(v),23(v),40(v),41(v) 37(g),38(g) 17. LP ( 2)Br 4 1.94006 -0.31559 40(v),41(v),20(v),28(r) 32(r) 18. LP ( 3)Br 4 1.90336 -0.32020 9(v),22(v) 19. RY*( 1)Al 1 0.02781 0.48477 20. RY*( 2)Al 1 0.02504 0.54668 21. RY*( 3)Al 1 0.00770 0.41518 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 0.22211 25. RY*( 7)Al 1 0.00008 0.22811 26. RY*( 8)Al 1 0.00001 0.48481 27. RY*( 9)Al 1 0.00000 0.14170 28. RY*( 1)Cl 2 0.00025 6.72818 29. RY*( 2)Cl 2 0.00008 0.70565 30. RY*( 3)Cl 2 0.00003 0.98947 31. RY*( 4)Cl 2 0.00001 1.53483 32. RY*( 1)Cl 3 0.00025 6.72818 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 1.53483 36. RY*( 1)Br 4 0.00011 0.52170 37. RY*( 2)Br 4 0.00009 16.00576 38. RY*( 3)Br 4 0.00002 3.26634 39. RY*( 4)Br 4 0.00001 0.58448 40. BD*( 1)Al 1 -Cl 2 0.08379 0.12113 41. BD*( 1)Al 1 -Cl 3 0.08379 0.12113 42. BD*( 1)Al 1 -Br 4 0.07766 0.08916 ------------------------------- Total Lewis 81.40928 ( 99.2796%) Valence non-Lewis 0.51645 ( 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-135-021|FOpt|RB3LYP|Gen|Al1Br1Cl2|AJA4117|0 2-May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gf input integral=grid=ultrafine pseudo=read||alcl2br freq and opt||0,1|A l,0.,0.,-0.5536969783|Cl,0.,-1.8149221435,-1.6154881462|Cl,0.,1.814922 1435,-1.6154881462|Br,0.,0.,1.7117452707||Version=EM64W-G09RevD.01|Sta te=1-A1|HF=-285.7030011|RMSD=5.316e-009|RMSF=3.346e-005|Dipole=0.,0.,0 .138511|Quadrupole=4.3179275,-2.5158665,-1.8020609,0.,0.,0.|PG=C02V [C 2(Al1Br1),SGV(Cl2)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:50:34 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=-5,75=-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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.chk" -------------------- alcl2br freq and opt -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-0.5536969783 Cl,0,0.,-1.8149221435,-1.6154881462 Cl,0,0.,1.8149221435,-1.6154881462 Br,0,0.,0.,1.7117452707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1027 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.1027 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2654 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3418 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.3291 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.3291 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.553697 2 17 0 0.000000 -1.814922 -1.615488 3 17 0 0.000000 1.814922 -1.615488 4 35 0 0.000000 0.000000 1.711745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.102699 0.000000 3 Cl 2.102699 3.629844 0.000000 4 Br 2.265442 3.790043 3.790043 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 -0.526702 2 17 0 0.000000 1.814922 -1.588493 3 17 0 0.000000 -1.814922 -1.588493 4 35 0 0.000000 0.000000 1.738740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1937636 1.1983188 0.7749895 Basis read from chk: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\pr oject\Alcl2br opt and freq.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 0.2231000000D+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 **** 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 87.8860741671 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\Alcl2br opt and freq.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=1299277. 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) = -285.703001089 A.U. after 1 cycles NFock= 1 Conv=0.33D-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=1272972. 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 6.72D-02. 12 vectors produced by pass 3 Test12= 3.54D-15 8.33D-09 XBig12= 1.79D-04 3.94D-03. 12 vectors produced by pass 4 Test12= 3.54D-15 8.33D-09 XBig12= 4.02D-07 1.89D-04. 6 vectors produced by pass 5 Test12= 3.54D-15 8.33D-09 XBig12= 4.21D-10 8.25D-06. 2 vectors produced by pass 6 Test12= 3.54D-15 8.33D-09 XBig12= 5.75D-13 2.55D-07. InvSVY: IOpt=1 It= 1 EMax= 9.74D-16 Solved reduced A of dimension 68 with 12 vectors. Isotropic polarizability for W= 0.000000 45.98 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 -- -56.15437 -4.24701 -2.80206 -2.79849 -2.79837 Alpha occ. eigenvalues -- -0.84324 -0.83038 -0.78663 -0.46681 -0.40677 Alpha occ. eigenvalues -- -0.39640 -0.37236 -0.35646 -0.35330 -0.35028 Alpha occ. eigenvalues -- -0.33184 -0.32200 Alpha virt. eigenvalues -- -0.07899 -0.06240 0.04627 0.05263 0.09137 Alpha virt. eigenvalues -- 0.14177 0.17185 0.18445 0.38093 0.39063 Alpha virt. eigenvalues -- 0.40085 0.47841 0.48396 0.52807 0.54564 Alpha virt. eigenvalues -- 0.60304 0.68931 0.72014 0.72780 0.74101 Alpha virt. eigenvalues -- 0.75224 0.76782 7.98750 8.11543 18.97692 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O Eigenvalues -- -56.15437 -4.24701 -2.80206 -2.79849 -2.79837 1 1 Al 1S 0.99722 -0.26240 0.00000 0.00000 -0.00008 2 2S 0.01094 1.02664 0.00000 0.00000 0.00028 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 Cl 1S -0.00018 0.00028 0.00000 0.00127 -0.00076 20 2S 0.00069 -0.00177 0.00000 -0.00415 0.00238 21 3PX 0.00000 0.00000 0.00006 0.00000 0.00000 22 3PY 0.00000 -0.00030 0.00000 -0.00121 0.00089 23 3PZ 0.00002 0.00014 0.00000 0.00088 -0.00028 24 4PX 0.00000 0.00000 -0.00028 0.00000 0.00000 25 4PY -0.00063 0.00239 0.00000 0.00400 -0.00287 26 4PZ 0.00031 -0.00127 0.00000 -0.00296 0.00082 27 3 Cl 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0.00000 0.00000 0.00000 0.00000 0.00000 25 4PY -0.02269 -0.01424 -0.00048 -0.16758 -0.19858 26 4PZ 0.01272 0.00956 0.00389 0.09478 0.18891 27 3 Cl 1S 0.39755 -0.41458 -0.06534 -0.13343 0.09231 28 2S 0.26334 -0.27353 -0.04432 -0.14867 0.12629 29 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PY 0.05291 -0.04608 -0.00415 0.21517 -0.26030 31 3PZ 0.02980 -0.02873 -0.00013 0.12306 -0.22391 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.02269 -0.01424 0.00048 0.16758 -0.19858 34 4PZ 0.01272 -0.00956 0.00389 0.09478 -0.18891 35 4 Br 1S 0.03323 0.00000 0.27282 -0.05602 0.00000 36 2S 0.08736 0.00000 0.71571 -0.17654 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00207 0.00000 0.00000 0.08057 39 3PZ -0.01740 0.00000 -0.07253 -0.18649 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00183 0.00000 0.00000 0.07626 42 4PZ -0.00861 0.00000 -0.02211 -0.12436 0.00000 11 12 13 14 15 (A1)--O (B1)--O (A1)--O (A2)--O (B2)--O Eigenvalues -- -0.39640 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-0.00660 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.15329 17 5D+2 -0.06172 0.02289 0.00000 -0.06865 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Cl 1S 0.08920 -0.01733 0.00000 0.01577 -0.01761 20 2S 0.35054 -0.19413 0.00000 -0.07383 0.10336 21 3PX 0.00000 0.00000 -0.03689 0.00000 0.00000 22 3PY -0.11968 -0.09227 0.00000 -0.10405 0.11874 23 3PZ -0.11735 0.04001 0.00000 0.03690 -0.08664 24 4PX 0.00000 0.00000 -0.09051 0.00000 0.00000 25 4PY -0.25456 -0.10709 0.00000 -0.20536 0.30497 26 4PZ -0.16700 0.03332 0.00000 0.13629 -0.17129 27 3 Cl 1S 0.08920 -0.01733 0.00000 0.01577 0.01761 28 2S 0.35054 -0.19413 0.00000 -0.07383 -0.10336 29 3PX 0.00000 0.00000 -0.03689 0.00000 0.00000 30 3PY 0.11968 0.09227 0.00000 0.10405 0.11874 31 3PZ -0.11735 0.04001 0.00000 0.03690 0.08664 32 4PX 0.00000 0.00000 -0.09051 0.00000 0.00000 33 4PY 0.25456 0.10709 0.00000 0.20536 0.30497 34 4PZ -0.16700 0.03332 0.00000 0.13629 0.17129 35 4 Br 1S -0.09835 -0.02515 0.00000 -0.01259 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0.00000 0.02292 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.01695 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 Cl 1S -0.00128 0.00000 0.00962 0.00356 -0.00350 20 2S -0.01908 0.00000 -0.00675 -0.00141 -0.00446 21 3PX 0.00000 0.00808 0.00000 0.00000 0.00000 22 3PY 0.02519 0.00000 0.02744 0.01907 0.00018 23 3PZ 0.00841 0.00000 0.01943 0.00010 -0.00015 24 4PX 0.00000 0.02777 0.00000 0.00000 0.00000 25 4PY 0.05945 0.00000 0.03569 0.03644 0.00074 26 4PZ 0.01967 0.00000 0.03661 0.00001 -0.00048 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 0.01943 0.00010 -0.00015 32 4PX 0.00000 0.02777 0.00000 0.00000 0.00000 33 4PY 0.05945 0.00000 0.03569 0.03644 0.00074 34 4PZ 0.01967 0.00000 0.03661 0.00001 -0.00048 35 4 Br 1S -0.00090 0.00000 0.00000 0.00238 -0.00066 36 2S -0.01301 0.00000 0.00000 0.00080 -0.00337 37 3PX 0.00000 0.00966 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00597 0.00000 0.00000 39 3PZ 0.04374 0.00000 0.00000 0.07657 0.00036 40 4PX 0.00000 0.02595 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00000 0.01721 0.00000 0.00000 42 4PZ 0.08006 0.00000 0.00000 0.08402 0.00090 11 12 13 14 15 11 4PX 0.01355 12 4PY 0.00000 0.02045 13 4PZ 0.00000 0.00000 0.02235 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 Cl 1S 0.00000 -0.00321 -0.00133 0.00019 0.00000 20 2S 0.00000 -0.00314 -0.00155 0.00016 0.00000 21 3PX 0.00481 0.00000 0.00000 0.00000 0.00133 22 3PY 0.00000 -0.00121 0.00047 0.00004 0.00000 23 3PZ 0.00000 0.00078 0.00384 0.00383 0.00000 24 4PX 0.01614 0.00000 0.00000 0.00000 0.00366 25 4PY 0.00000 -0.00005 0.00214 0.00052 0.00000 26 4PZ 0.00000 0.00306 0.01425 0.00850 0.00000 27 3 Cl 1S 0.00000 -0.00321 -0.00133 0.00019 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 Br 1S 0.00000 0.00000 -0.00115 0.00151 0.00000 36 2S 0.00000 0.00000 -0.00559 0.00499 0.00000 37 3PX 0.00537 0.00000 0.00000 0.00000 0.00533 38 3PY 0.00000 0.00846 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 -0.00661 0.01995 0.00000 40 4PX 0.01333 0.00000 0.00000 0.00000 0.01132 41 4PY 0.00000 0.02195 0.00000 0.00000 0.00000 42 4PZ 0.00000 0.00000 -0.00787 0.00982 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 0.00970 19 2 Cl 1S 0.00428 0.00240 0.00000 0.72390 20 2S 0.00212 0.00088 0.00000 0.43221 0.37609 21 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 22 3PY 0.01407 0.00254 0.00000 0.00000 0.00000 23 3PZ 0.00049 0.00505 0.00000 0.00000 0.00000 24 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 25 4PY 0.01327 0.00100 0.00000 0.00000 0.00000 26 4PZ -0.00002 0.00643 0.00000 0.00000 0.00000 27 3 Cl 1S 0.00428 0.00240 0.00000 0.00000 0.00003 28 2S 0.00212 0.00088 0.00000 0.00003 0.00023 29 3PX 0.00000 0.00000 0.00398 0.00000 0.00000 30 3PY 0.01407 0.00254 0.00000 0.00000 -0.00011 31 3PZ 0.00049 0.00505 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.01110 0.00000 0.00000 33 4PY 0.01327 0.00100 0.00000 -0.00011 -0.00125 34 4PZ -0.00002 0.00643 0.00000 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 36 2S 0.00000 0.00000 0.00000 0.00001 0.00014 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00562 0.00000 0.00000 0.00000 -0.00010 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.01094 0.00000 0.00000 -0.00010 -0.00113 42 4PZ 0.00000 0.00000 0.00000 -0.00010 -0.00035 21 22 23 24 25 21 3PX 0.52667 22 3PY 0.00000 0.48143 23 3PZ 0.00000 0.00000 0.52435 24 4PX 0.34903 0.00000 0.00000 0.56965 25 4PY 0.00000 0.26222 0.00000 0.00000 0.35895 26 4PZ 0.00000 0.00000 0.32411 0.00000 0.00000 27 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 28 2S 0.00000 -0.00011 0.00000 0.00000 -0.00125 29 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 30 3PY 0.00000 0.00000 0.00000 0.00000 -0.00075 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PX -0.00004 0.00000 0.00000 -0.00085 0.00000 33 4PY 0.00000 -0.00075 0.00000 0.00000 -0.00753 34 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 35 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00005 0.00000 0.00019 37 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00022 40 4PX -0.00007 0.00000 0.00000 -0.00104 0.00000 41 4PY 0.00000 -0.00001 -0.00031 0.00000 -0.00007 42 4PZ 0.00000 -0.00024 -0.00070 0.00000 -0.00148 26 27 28 29 30 26 4PZ 0.49867 27 3 Cl 1S 0.00000 0.72390 28 2S 0.00000 0.43221 0.37609 29 3PX 0.00000 0.00000 0.00000 0.52667 30 3PY 0.00000 0.00000 0.00000 0.00000 0.48143 31 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 32 4PX 0.00000 0.00000 0.00000 0.34903 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00000 0.26222 34 4PZ -0.00016 0.00000 0.00000 0.00000 0.00000 35 4 Br 1S -0.00003 0.00000 0.00001 0.00000 0.00000 36 2S -0.00093 0.00001 0.00014 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00031 0.00000 -0.00010 0.00000 0.00000 39 3PZ -0.00059 0.00000 -0.00005 0.00000 0.00000 40 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000 41 4PY -0.00308 -0.00010 -0.00113 0.00000 -0.00001 42 4PZ -0.00483 -0.00010 -0.00035 0.00000 -0.00024 31 32 33 34 35 31 3PZ 0.52435 32 4PX 0.00000 0.56965 33 4PY 0.00000 0.00000 0.35895 34 4PZ 0.32411 0.00000 0.00000 0.49867 35 4 Br 1S 0.00000 0.00000 0.00000 -0.00003 0.16386 36 2S -0.00005 0.00000 0.00019 -0.00093 0.31631 37 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 -0.00003 -0.00031 0.00000 39 3PZ 0.00000 0.00000 -0.00022 -0.00059 0.00000 40 4PX 0.00000 -0.00104 0.00000 0.00000 0.00000 41 4PY -0.00031 0.00000 -0.00007 -0.00308 0.00000 42 4PZ -0.00070 0.00000 -0.00148 -0.00483 0.00000 36 37 38 39 40 36 2S 1.17909 37 3PX 0.00000 0.56915 38 3PY 0.00000 0.00000 0.59576 39 3PZ 0.00000 0.00000 0.00000 0.46707 40 4PX 0.00000 0.36506 0.00000 0.00000 0.50825 41 4PY 0.00000 0.00000 0.37238 0.00000 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.22269 0.00000 41 42 41 4PY 0.50420 42 4PZ 0.00000 0.23216 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 0.23076 8 3PY 0.50286 9 3PZ 0.51520 10 4S -0.02052 11 4PX 0.09511 12 4PY 0.02617 13 4PZ 0.01620 14 5D 0 0.08463 15 5D+1 0.03553 16 5D-1 0.11513 17 5D+2 0.04901 18 5D-2 0.03987 19 2 Cl 1S 1.16628 20 2S 0.77257 21 3PX 0.89376 22 3PY 0.82933 23 3PZ 0.88882 24 4PX 0.97454 25 4PY 0.74725 26 4PZ 0.89648 27 3 Cl 1S 1.16628 28 2S 0.77257 29 3PX 0.89376 30 3PY 0.82933 31 3PZ 0.88882 32 4PX 0.97454 33 4PY 0.74725 34 4PZ 0.89648 35 4 Br 1S 0.48130 36 2S 1.47752 37 3PX 0.95441 38 3PY 0.98730 39 3PZ 0.81990 40 4PX 0.92095 41 4PY 0.91679 42 4PZ 0.59275 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.296626 0.402442 0.402442 0.409507 2 Cl 0.402442 6.794857 -0.012769 -0.015500 3 Cl 0.402442 -0.012769 6.794857 -0.015500 4 Br 0.409507 -0.015500 -0.015500 6.772414 Mulliken charges: 1 1 Al 0.488982 2 Cl -0.169030 3 Cl -0.169030 4 Br -0.150922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.488982 2 Cl -0.169030 3 Cl -0.169030 4 Br -0.150922 APT charges: 1 1 Al 1.655889 2 Cl -0.576907 3 Cl -0.576907 4 Br -0.502076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.655889 2 Cl -0.576907 3 Cl -0.576907 4 Br -0.502076 Electronic spatial extent (au): = 499.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3521 Tot= 0.3521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9596 YY= -57.1512 ZZ= -56.1912 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8078 YY= -3.3839 ZZ= -2.4238 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 60.0299 XYY= 0.0000 XXY= 0.0000 XXZ= 15.4811 XZZ= 0.0000 YZZ= 0.0000 YYZ= 25.4605 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9133 YYYY= -550.4705 ZZZZ= -723.1378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.4973 XXZZ= -131.7289 YYZZ= -221.8415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.788607416707D+01 E-N=-8.397039445040D+02 KE= 2.574037042404D+02 Symmetry A1 KE= 2.072623639823D+02 Symmetry A2 KE= 1.738190203894D+00 Symmetry B1 KE= 2.256809593136D+01 Symmetry B2 KE= 2.583505412284D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.154375 79.225012 2 (A1)--O -4.247006 10.838195 3 (B1)--O -2.802057 9.821135 4 (B2)--O -2.798490 9.799646 5 (A1)--O -2.798365 9.802050 6 (A1)--O -0.843238 0.583112 7 (B2)--O -0.830378 0.588645 8 (A1)--O -0.786634 0.496174 9 (A1)--O -0.466807 1.004473 10 (B2)--O -0.406767 0.975467 11 (A1)--O -0.396398 0.842207 12 (B1)--O -0.372355 0.795547 13 (A1)--O -0.356464 0.839958 14 (A2)--O -0.353301 0.869095 15 (B2)--O -0.350283 0.827030 16 (B1)--O -0.331845 0.667366 17 (B2)--O -0.322000 0.726740 18 (A1)--V -0.078993 1.099394 19 (B1)--V -0.062402 0.953212 20 (B2)--V 0.046265 0.662565 21 (A1)--V 0.052629 0.691130 22 (A1)--V 0.091370 0.945874 23 (B1)--V 0.141772 0.911845 24 (A1)--V 0.171850 1.476027 25 (B2)--V 0.184453 1.470046 26 (A1)--V 0.380935 1.043732 27 (B1)--V 0.390629 1.228749 28 (A2)--V 0.400853 1.256519 29 (A1)--V 0.478407 1.300312 30 (B2)--V 0.483963 1.383597 31 (B1)--V 0.528072 1.178439 32 (B2)--V 0.545643 1.212135 33 (A1)--V 0.603037 1.513227 34 (A2)--V 0.689314 1.605876 35 (A1)--V 0.720144 1.685160 36 (B2)--V 0.727799 1.672639 37 (A1)--V 0.741013 1.722352 38 (B1)--V 0.752245 1.662651 39 (B2)--V 0.767820 1.868141 40 (B2)--V 7.987503 2.875716 41 (A1)--V 8.115432 2.909768 42 (A1)--V 18.976922 4.336758 Total kinetic energy from orbitals= 2.574037042404D+02 Exact polarizability: 26.945 0.000 50.633 0.000 0.000 60.357 Approx polarizability: 31.207 0.000 67.624 0.000 0.000 82.619 ******************************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: alcl2br freq and opt 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 -54.25491 2 Al 1 S Cor( 2S) 1.99994 -6.11405 3 Al 1 S Val( 3S) 0.65594 -0.21884 4 Al 1 S Ryd( 4S) 0.00010 0.15454 5 Al 1 px Cor( 2p) 1.99986 -2.80121 6 Al 1 px Val( 3p) 0.27053 -0.09852 7 Al 1 px Ryd( 4p) 0.00075 0.13696 8 Al 1 py Cor( 2p) 1.99996 -2.79421 9 Al 1 py Val( 3p) 0.31461 0.06921 10 Al 1 py Ryd( 4p) 0.00571 0.20959 11 Al 1 pz Cor( 2p) 1.99996 -2.79469 12 Al 1 pz Val( 3p) 0.34458 0.05177 13 Al 1 pz Ryd( 4p) 0.00827 0.22072 14 Al 1 dxy Ryd( 3d) 0.00770 0.41518 15 Al 1 dxz Ryd( 3d) 0.00729 0.40591 16 Al 1 dyz Ryd( 3d) 0.01805 0.58204 17 Al 1 dx2y2 Ryd( 3d) 0.00726 0.58331 18 Al 1 dz2 Ryd( 3d) 0.01572 0.51745 19 Cl 2 S Val( 3S) 1.90682 -0.76765 20 Cl 2 S Ryd( 4S) 0.00031 7.59879 21 Cl 2 px Val( 3p) 1.90494 -0.34499 22 Cl 2 px Ryd( 4p) 0.00027 0.70555 23 Cl 2 py Val( 3p) 1.77760 -0.36149 24 Cl 2 py Ryd( 4p) 0.00058 0.86470 25 Cl 2 pz Val( 3p) 1.88356 -0.34808 26 Cl 2 pz Ryd( 4p) 0.00026 0.78825 27 Cl 3 S Val( 3S) 1.90682 -0.76765 28 Cl 3 S Ryd( 4S) 0.00031 7.59879 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) 1.77760 -0.36149 32 Cl 3 py Ryd( 4p) 0.00058 0.86470 33 Cl 3 pz Val( 3p) 1.88356 -0.34808 34 Cl 3 pz Ryd( 4p) 0.00026 0.78825 35 Br 4 S Val( 4S) 1.91054 -0.72733 36 Br 4 S Ryd( 5S) 0.00010 18.70400 37 Br 4 px Val( 4p) 1.90306 -0.32004 38 Br 4 px Ryd( 5p) 0.00041 0.52154 39 Br 4 py Val( 4p) 1.93992 -0.31538 40 Br 4 py Ryd( 5p) 0.00015 0.58426 41 Br 4 pz Val( 4p) 1.63972 -0.33618 42 Br 4 pz Ryd( 5p) 0.00120 0.56865 [ 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 1.34377 9.99972 1.58566 0.07085 11.65623 Cl 2 -0.47434 10.00000 7.47292 0.00143 17.47434 Cl 3 -0.47434 10.00000 7.47292 0.00143 17.47434 Br 4 -0.39509 28.00000 7.39324 0.00185 35.39509 ======================================================================= * Total * 0.00000 57.99972 23.92473 0.07555 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 81.92445 ( 99.9079% of 82) Natural Rydberg Basis 0.07555 ( 0.0921% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.93)3d( 0.06)4p( 0.01) Cl 2 [core]3S( 1.91)3p( 5.57) Cl 3 [core]3S( 1.91)3p( 5.57) Br 4 [core]4S( 1.91)4p( 5.48) 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 81.40928 0.59072 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 81.40928 ( 99.280% of 82) ----------------------------------------------------- Valence non-Lewis 0.51645 ( 0.630% of 82) Rydberg non-Lewis 0.07427 ( 0.091% of 82) ================== ============================ Total non-Lewis 0.59072 ( 0.720% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97722) BD ( 1)Al 1 -Cl 2 ( 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 2 s( 22.86%)p 3.37( 77.14%) -0.4780 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 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%) 0.4780 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 3. (1.97136) BD ( 1)Al 1 -Br 4 ( 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 4 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 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. (0.27123) 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. (1.98433) LP ( 1)Cl 2 s( 77.14%)p 0.30( 22.86%) 0.8783 -0.0036 0.0000 0.0000 0.4122 0.0023 -0.2422 -0.0014 11. (1.93890) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0007 -0.0002 0.0000 0.0000 0.5056 -0.0032 0.8627 -0.0055 12. (1.90512) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0099 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 -0.0023 -0.2422 -0.0014 14. (1.93890) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0007 -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. (1.98365) LP ( 1)Br 4 s( 82.45%)p 0.21( 17.55%) 0.9080 0.0014 0.0000 0.0000 0.0000 0.0000 0.4189 0.0019 17. (1.94006) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 18. (1.90336) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0125 0.0000 0.0000 0.0000 0.0000 19. (0.02781) RY*( 1)Al 1 s( 0.06%)p99.99( 30.27%)d99.99( 69.67%) 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%)d40.15( 26.17%) 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( 26.52%)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. (0.00025) RY*( 1)Cl 2 s( 71.34%)p 0.40( 28.66%) 0.0036 0.8446 0.0000 0.0000 -0.0031 0.3992 0.0013 -0.3566 29. (0.00008) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 30. (0.00003) RY*( 3)Cl 2 s( 9.22%)p 9.84( 90.78%) 31. (0.00001) RY*( 4)Cl 2 s( 19.43%)p 4.15( 80.57%) 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 -0.3566 33. (0.00008) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 34. (0.00003) RY*( 3)Cl 3 s( 9.22%)p 9.84( 90.78%) 35. (0.00001) RY*( 4)Cl 3 s( 19.43%)p 4.15( 80.57%) 36. (0.00011) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0125 0.9999 0.0000 0.0000 0.0000 0.0000 37. (0.00009) RY*( 2)Br 4 s( 79.99%)p 0.25( 20.01%) 38. (0.00002) RY*( 3)Br 4 s( 20.02%)p 4.00( 79.98%) 39. (0.00001) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 40. (0.08379) BD*( 1)Al 1 -Cl 2 ( 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 2 s( 22.86%)p 3.37( 77.14%) -0.4780 -0.0069 0.0000 0.0000 0.7577 0.0174 -0.4437 -0.0101 41. (0.08379) 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%) 0.4780 0.0069 0.0000 0.0000 0.7577 0.0174 0.4437 0.0101 42. (0.07766) BD*( 1)Al 1 -Br 4 ( 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 4 s( 17.54%)p 4.70( 82.46%) -0.4188 0.0032 0.0000 0.0000 0.0000 0.0000 0.9077 0.0271 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)Cl 2 -- -- 30.4 90.0 -- -- -- -- 12. LP ( 3)Cl 2 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 30.4 270.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3)Br 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 2 / 41. BD*( 1)Al 1 -Cl 3 3.08 0.73 0.043 1. BD ( 1)Al 1 -Cl 2 / 42. BD*( 1)Al 1 -Br 4 2.60 0.69 0.038 2. BD ( 1)Al 1 -Cl 3 / 40. BD*( 1)Al 1 -Cl 2 3.08 0.73 0.043 2. BD ( 1)Al 1 -Cl 3 / 42. BD*( 1)Al 1 -Br 4 2.60 0.69 0.038 3. BD ( 1)Al 1 -Br 4 / 40. BD*( 1)Al 1 -Cl 2 3.56 0.66 0.044 3. BD ( 1)Al 1 -Br 4 / 41. BD*( 1)Al 1 -Cl 3 3.56 0.66 0.044 6. CR ( 3)Al 1 / 9. LP*( 1)Al 1 0.53 2.70 0.036 10. LP ( 1)Cl 2 / 20. RY*( 2)Al 1 0.97 1.21 0.031 10. LP ( 1)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 0.69 0.78 0.021 10. LP ( 1)Cl 2 / 42. BD*( 1)Al 1 -Br 4 0.79 0.75 0.022 11. LP ( 2)Cl 2 / 19. RY*( 1)Al 1 3.26 0.83 0.047 11. LP ( 2)Cl 2 / 20. RY*( 2)Al 1 1.04 0.89 0.027 11. LP ( 2)Cl 2 / 32. RY*( 1)Cl 3 0.74 7.07 0.065 11. LP ( 2)Cl 2 / 37. RY*( 2)Br 4 0.62 16.35 0.092 11. LP ( 2)Cl 2 / 41. BD*( 1)Al 1 -Cl 3 6.82 0.46 0.050 11. LP ( 2)Cl 2 / 42. BD*( 1)Al 1 -Br 4 6.24 0.43 0.046 12. LP ( 3)Cl 2 / 9. LP*( 1)Al 1 18.57 0.24 0.063 12. LP ( 3)Cl 2 / 21. RY*( 3)Al 1 1.78 0.76 0.034 12. LP ( 3)Cl 2 / 22. RY*( 4)Al 1 0.61 0.75 0.019 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 -Cl 2 0.69 0.78 0.021 13. LP ( 1)Cl 3 / 42. BD*( 1)Al 1 -Br 4 0.79 0.75 0.022 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 / 28. RY*( 1)Cl 2 0.74 7.07 0.065 14. LP ( 2)Cl 3 / 37. RY*( 2)Br 4 0.62 16.35 0.092 14. LP ( 2)Cl 3 / 40. BD*( 1)Al 1 -Cl 2 6.82 0.46 0.050 14. LP ( 2)Cl 3 / 42. BD*( 1)Al 1 -Br 4 6.24 0.43 0.046 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)Br 4 / 19. RY*( 1)Al 1 1.86 1.14 0.041 16. LP ( 1)Br 4 / 23. RY*( 5)Al 1 0.79 0.91 0.024 16. LP ( 1)Br 4 / 37. RY*( 2)Br 4 0.69 16.66 0.096 16. LP ( 1)Br 4 / 38. RY*( 3)Br 4 0.52 3.92 0.041 16. LP ( 1)Br 4 / 40. BD*( 1)Al 1 -Cl 2 0.72 0.77 0.021 16. LP ( 1)Br 4 / 41. BD*( 1)Al 1 -Cl 3 0.72 0.77 0.021 17. LP ( 2)Br 4 / 20. RY*( 2)Al 1 3.53 0.86 0.050 17. LP ( 2)Br 4 / 28. RY*( 1)Cl 2 0.80 7.04 0.068 17. LP ( 2)Br 4 / 32. RY*( 1)Cl 3 0.80 7.04 0.068 17. LP ( 2)Br 4 / 40. BD*( 1)Al 1 -Cl 2 6.32 0.44 0.047 17. LP ( 2)Br 4 / 41. BD*( 1)Al 1 -Cl 3 6.32 0.44 0.047 18. LP ( 3)Br 4 / 9. LP*( 1)Al 1 17.46 0.22 0.058 18. LP ( 3)Br 4 / 22. RY*( 4)Al 1 2.06 0.72 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl2Br) 1. BD ( 1)Al 1 -Cl 2 1.97722 -0.60459 41(g),42(g) 2. BD ( 1)Al 1 -Cl 3 1.97722 -0.60459 40(g),42(g) 3. BD ( 1)Al 1 -Br 4 1.97136 -0.54331 40(g),41(g) 4. CR ( 1)Al 1 2.00000 -54.25491 5. CR ( 2)Al 1 1.99994 -6.11405 6. CR ( 3)Al 1 1.99986 -2.80121 9(g) 7. CR ( 4)Al 1 1.99996 -2.79421 8. CR ( 5)Al 1 1.99996 -2.79469 9. LP*( 1)Al 1 0.27123 -0.10120 10. LP ( 1)Cl 2 1.98433 -0.65962 20(v),42(v),41(v) 11. LP ( 2)Cl 2 1.93890 -0.34092 41(v),42(v),19(v),20(v) 32(r),37(r) 12. LP ( 3)Cl 2 1.90512 -0.34509 9(v),21(v),22(v) 13. LP ( 1)Cl 3 1.98433 -0.65962 20(v),42(v),40(v) 14. LP ( 2)Cl 3 1.93890 -0.34092 40(v),42(v),19(v),20(v) 28(r),37(r) 15. LP ( 3)Cl 3 1.90512 -0.34509 9(v),21(v),22(v) 16. LP ( 1)Br 4 1.98365 -0.65277 19(v),23(v),40(v),41(v) 37(g),38(g) 17. LP ( 2)Br 4 1.94006 -0.31559 40(v),41(v),20(v),28(r) 32(r) 18. LP ( 3)Br 4 1.90336 -0.32020 9(v),22(v) 19. RY*( 1)Al 1 0.02781 0.48477 20. RY*( 2)Al 1 0.02504 0.54668 21. RY*( 3)Al 1 0.00770 0.41518 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 0.22211 25. RY*( 7)Al 1 0.00008 0.22811 26. RY*( 8)Al 1 0.00001 0.48481 27. RY*( 9)Al 1 0.00000 0.14170 28. RY*( 1)Cl 2 0.00025 6.72818 29. RY*( 2)Cl 2 0.00008 0.70565 30. RY*( 3)Cl 2 0.00003 0.98947 31. RY*( 4)Cl 2 0.00001 1.53483 32. RY*( 1)Cl 3 0.00025 6.72818 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 1.53483 36. RY*( 1)Br 4 0.00011 0.52170 37. RY*( 2)Br 4 0.00009 16.00576 38. RY*( 3)Br 4 0.00002 3.26634 39. RY*( 4)Br 4 0.00001 0.58448 40. BD*( 1)Al 1 -Cl 2 0.08379 0.12113 41. BD*( 1)Al 1 -Cl 3 0.08379 0.12113 42. BD*( 1)Al 1 -Br 4 0.07766 0.08916 ------------------------------- Total Lewis 81.40928 ( 99.2796%) Valence non-Lewis 0.51645 ( 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 --- -0.0018 -0.0015 -0.0011 1.3374 2.3419 4.2434 Low frequencies --- 119.7830 132.7164 182.6114 Diagonal vibrational polarizability: 31.8871657 23.1010659 29.3724349 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 -- 119.7830 132.7164 182.6114 Red. masses -- 37.6617 39.5133 28.4778 Frc consts -- 0.3184 0.4101 0.5595 IR Inten -- 5.6711 7.8078 39.5129 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.43 0.48 -0.24 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.43 0.48 -0.24 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 310.2338 550.3761 604.1813 Red. masses -- 39.7241 29.6757 29.1648 Frc consts -- 2.2526 5.2963 6.2725 IR Inten -- 5.8361 177.9738 169.0701 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 17 0.00 0.54 -0.27 0.00 0.26 -0.17 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.27 0.00 -0.26 -0.17 0.00 -0.32 -0.18 4 35 0.00 0.00 0.36 0.00 0.00 -0.15 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 822.668971506.060942328.72991 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) 0.10528 0.05751 0.03719 Rotational constants (GHZ): 2.19376 1.19832 0.77499 Zero-point vibrational energy 11363.9 (Joules/Mol) 2.71605 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.34 190.95 262.74 446.36 791.87 (Kelvin) 869.28 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= -0.027252 Sum of electronic and zero-point Energies= -285.698673 Sum of electronic and thermal Energies= -285.693126 Sum of electronic and thermal Enthalpies= -285.692182 Sum of electronic and thermal Free Energies= -285.730253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.197 15.495 80.128 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 10.659 Vibration 1 0.609 1.933 3.104 Vibration 2 0.613 1.921 2.906 Vibration 3 0.630 1.863 2.302 Vibration 4 0.699 1.654 1.361 Vibration 5 0.906 1.139 0.543 Vibration 6 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.342786D+13 12.535023 28.862957 Total V=0 0.335657D+15 14.525896 33.447112 Vib (Bot) 0.123024D+00 -0.910010 -2.095375 Vib (Bot) 1 0.170615D+01 0.232017 0.534240 Vib (Bot) 2 0.153504D+01 0.186120 0.428558 Vib (Bot) 3 0.109888D+01 0.040952 0.094294 Vib (Bot) 4 0.609435D+00 -0.215073 -0.495223 Vib (Bot) 5 0.285034D+00 -0.545103 -1.255147 Vib (Bot) 6 0.246081D+00 -0.608923 -1.402096 Vib (V=0) 0.120466D+02 1.080864 2.488780 Vib (V=0) 1 0.227791D+01 0.357536 0.823257 Vib (V=0) 2 0.211442D+01 0.325191 0.748781 Vib (V=0) 3 0.170729D+01 0.232307 0.534906 Vib (V=0) 4 0.128830D+01 0.110016 0.253320 Vib (V=0) 5 0.107554D+01 0.031626 0.072821 Vib (V=0) 6 0.105728D+01 0.024188 0.055695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.304025D+06 5.482910 12.624866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000084329 2 17 0.000000000 0.000041262 -0.000018561 3 17 0.000000000 -0.000041262 -0.000018561 4 35 0.000000000 0.000000000 -0.000047208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084329 RMS 0.000033459 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097633 RMS 0.000050574 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 0.16910 R2 0.00435 0.16910 R3 0.00440 0.00440 0.14103 A1 0.00413 0.00413 -0.00787 0.05984 A2 0.00376 -0.00789 0.00394 -0.02992 0.05724 A3 -0.00789 0.00376 0.00394 -0.02992 -0.02732 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05724 D1 0.00000 0.03822 ITU= 0 Eigenvalues --- 0.03822 0.08290 0.08723 0.14206 0.16641 Eigenvalues --- 0.17494 Angle between quadratic step and forces= 11.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090424 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.83D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97353 -0.00003 0.00000 -0.00010 -0.00010 3.97342 R2 3.97353 -0.00003 0.00000 -0.00010 -0.00010 3.97342 R3 4.28107 -0.00005 0.00000 -0.00042 -0.00042 4.28064 A1 2.08291 -0.00010 0.00000 -0.00112 -0.00112 2.08179 A2 2.10014 0.00005 0.00000 0.00056 0.00056 2.10070 A3 2.10014 0.00005 0.00000 0.00056 0.00056 2.10070 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-9.427547D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1027 -DE/DX = 0.0 ! ! R2 R(1,3) 2.1027 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2654 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.3418 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.3291 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.3291 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al1Br1Cl2|AJA4117|0 2-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/C hkBas Freq||alcl2br freq and opt||0,1|Al,0.,0.,-0.5536969783|Cl,0.,-1. 8149221435,-1.6154881462|Cl,0.,1.8149221435,-1.6154881462|Br,0.,0.,1.7 117452707||Version=EM64W-G09RevD.01|State=1-A1|HF=-285.7030011|RMSD=3. 349e-010|RMSF=3.346e-005|ZeroPoint=0.0043283|Thermal=0.0098753|Dipole= 0.,0.,0.1385109|DipoleDeriv=0.9464541,0.,0.,0.,1.9302548,0.,0.,0.,2.09 09591,-0.3332252,0.,0.,0.,-0.7986875,-0.2609243,0.,-0.2392526,-0.59880 74,-0.3332252,0.,0.,0.,-0.7986875,0.2609243,0.,0.2392526,-0.5988074,-0 .2800037,0.,0.,0.,-0.3328799,0.,0.,0.,-0.8933443|Polar=26.9454968,0.,5 0.6332576,0.,0.,60.3569566|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02 805658,0.,0.25297181,0.,0.,0.23034320,-0.00954860,0.,0.,0.00326360,0., -0.12170360,-0.06434105,0.,0.12891246,0.,-0.06524769,-0.04944223,0.,0. 06877591,0.05139451,-0.00954860,0.,0.,0.00323977,0.,0.,0.00326360,0.,- 0.12170360,0.06434105,0.,-0.00737030,0.00213742,0.,0.12891246,0.,0.065 24769,-0.04944223,0.,-0.00213742,0.00283382,0.,-0.06877591,0.05139451, -0.00895939,0.,0.,0.00304523,0.,0.,0.00304523,0.,0.,0.00286894,0.,-0.0 0956460,0.,0.,0.00016144,-0.00566564,0.,0.00016144,0.00566564,0.,0.009 24172,0.,0.,-0.13145873,0.,-0.00229745,-0.00478609,0.,0.00229745,-0.00 478609,0.,0.,0.14103092||0.,0.,-0.00008433,0.,-0.00004126,0.00001856,0 .,0.00004126,0.00001856,0.,0.,0.00004721|||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:51:08 2019.