Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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 15-Mar-2018 ****************************************** %chk=H:\IMM2\hs5017_AlBr4-_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=1,6=6,7=101,11=2,16=1,25=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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; ------------------- AlBr4- optimisation ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al -2.49943 -1.32834 -0.15659 Br -0.10943 -1.32834 -0.15659 Br -3.69443 0.74146 -0.15659 Br -3.69443 -3.39814 -0.15659 Br -1.73561 -0.19035 -1.01499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.39 estimate D2E/DX2 ! ! R2 R(1,3) 2.39 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! R4 R(1,5) 1.6172 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(2,1,5) 61.8155 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 68.0835 estimate D2E/DX2 ! ! A6 A(4,1,5) 147.7329 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -145.7957 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 102.3477 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -111.8566 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.499426 -1.328344 -0.156593 2 35 0 -0.109426 -1.328344 -0.156593 3 35 0 -3.694426 0.741457 -0.156593 4 35 0 -3.694426 -3.398145 -0.156593 5 35 0 -1.735607 -0.190346 -1.014991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.390000 0.000000 3 Br 2.390000 4.139601 0.000000 4 Br 2.390000 4.139601 4.139601 0.000000 5 Br 1.617191 2.162487 2.332826 3.855359 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.330721 0.000000 -0.165781 2 35 0 -0.995238 -1.984442 -0.291961 3 35 0 -0.717148 2.145723 -0.265497 4 35 0 2.704549 -0.161281 0.060116 5 35 0 -1.115003 0.000000 0.558917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7076615 0.6052125 0.3430348 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1666.6857152519 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.25D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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. Keep R1 ints in memory in canonical form, NReq=48791906. 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) = -10528.9316329 A.U. after 19 cycles NFock= 19 Conv=0.83D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.76638-482.73991-482.71617-482.70949 -61.73661 Alpha occ. eigenvalues -- -61.70223 -61.68227 -61.67305 -56.25101 -56.24947 Alpha occ. eigenvalues -- -56.24837 -56.21955 -56.21803 -56.21800 -56.19878 Alpha occ. eigenvalues -- -56.19799 -56.19713 -56.19058 -56.18893 -56.18838 Alpha occ. eigenvalues -- -55.92050 -8.46175 -8.41154 -8.39763 -8.38492 Alpha occ. eigenvalues -- -6.41121 -6.40522 -6.39987 -6.35980 -6.35467 Alpha occ. eigenvalues -- -6.35438 -6.34573 -6.34222 -6.33882 -6.33444 Alpha occ. eigenvalues -- -6.32822 -6.32639 -4.03897 -2.60774 -2.58577 Alpha occ. eigenvalues -- -2.58386 -2.52726 -2.52487 -2.52268 -2.51892 Alpha occ. eigenvalues -- -2.51791 -2.47637 -2.47493 -2.47470 -2.47060 Alpha occ. eigenvalues -- -2.47060 -2.46312 -2.46268 -2.45981 -2.45706 Alpha occ. eigenvalues -- -2.45673 -2.45102 -2.44964 -2.44818 -2.44317 Alpha occ. eigenvalues -- -2.44306 -0.77073 -0.61531 -0.58854 -0.53402 Alpha occ. eigenvalues -- -0.31454 -0.30629 -0.27200 -0.19998 -0.17330 Alpha occ. eigenvalues -- -0.14359 -0.14157 -0.13181 -0.12271 -0.11942 Alpha occ. eigenvalues -- -0.06116 0.05722 Alpha virt. eigenvalues -- 0.09241 0.15521 0.19725 0.20903 0.25422 Alpha virt. eigenvalues -- 0.27478 0.27969 0.39788 0.42293 0.44361 Alpha virt. eigenvalues -- 0.44730 0.47010 0.47684 0.48916 0.52249 Alpha virt. eigenvalues -- 0.55276 0.55896 0.56289 0.57546 0.60642 Alpha virt. eigenvalues -- 0.62077 0.62524 0.62800 0.63710 0.64268 Alpha virt. eigenvalues -- 0.64852 0.65638 0.66896 0.68082 0.69455 Alpha virt. eigenvalues -- 0.71935 0.74593 0.75393 0.76111 0.78748 Alpha virt. eigenvalues -- 0.81480 0.82726 0.85492 0.90474 0.92108 Alpha virt. eigenvalues -- 0.98619 1.01106 1.05572 1.11670 1.12581 Alpha virt. eigenvalues -- 1.14417 1.21029 1.23135 1.65418 1.79471 Alpha virt. eigenvalues -- 1.84699 1.86223 1.88359 2.18131 8.86067 Alpha virt. eigenvalues -- 8.89909 8.93924 9.05876 74.88865 75.55233 Alpha virt. eigenvalues -- 75.94846 79.59010 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.76638-482.73991-482.71617-482.70949 -61.73661 1 1 Al 1S 0.00002 0.00000 0.00000 0.00000 0.00017 2 2S 0.00028 0.00008 0.00001 0.00002 0.00239 3 2PX 0.00012 0.00004 -0.00002 -0.00002 0.00100 4 2PY 0.00000 0.00000 -0.00003 0.00003 0.00001 5 2PZ -0.00008 -0.00001 -0.00001 -0.00001 -0.00065 6 3S 0.00258 0.00033 -0.00014 -0.00008 0.02144 7 3PX -0.00149 -0.00016 0.00012 0.00009 -0.01234 8 3PY 0.00001 -0.00001 -0.00002 0.00003 0.00009 9 3PZ 0.00082 0.00027 0.00002 0.00003 0.00679 10 4S 0.00334 0.00154 0.00194 0.00192 0.02819 11 4PX -0.00236 0.00228 -0.00104 -0.00085 -0.02015 12 4PY 0.00007 -0.00016 -0.00143 0.00153 0.00058 13 4PZ 0.00102 0.00017 0.00007 0.00008 0.00858 14 5XX 0.00054 -0.00022 -0.00005 -0.00002 0.00450 15 5YY -0.00020 0.00007 -0.00006 -0.00009 -0.00167 16 5ZZ -0.00005 0.00002 -0.00005 -0.00006 -0.00040 17 5XY -0.00003 0.00003 -0.00013 0.00010 -0.00022 18 5XZ -0.00032 -0.00013 0.00002 0.00001 -0.00261 19 5YZ -0.00001 0.00000 0.00003 -0.00002 -0.00005 20 2 Br 1S 0.00134 -0.00082 0.99484 0.00580 -0.00477 21 2S 0.00019 -0.00007 0.03240 0.00010 0.01435 22 3S -0.00054 0.00018 -0.04367 0.00003 -0.00610 23 4S -0.00044 0.00018 -0.04399 0.00004 -0.00589 24 5S -0.00012 0.00014 -0.02320 -0.00027 -0.00222 25 6S -0.00052 0.00016 -0.02531 0.00102 -0.00567 26 7PX 0.00000 0.00000 0.00001 -0.00001 0.00000 27 7PY -0.00001 0.00000 0.00002 0.00000 -0.00004 28 7PZ -0.00001 0.00000 0.00000 0.00000 -0.00002 29 8PX -0.00001 -0.00002 -0.00005 0.00003 -0.00010 30 8PY 0.00005 0.00001 -0.00008 -0.00001 0.00041 31 8PZ 0.00003 -0.00001 -0.00001 0.00001 0.00024 32 9PX 0.00006 0.00010 0.00023 -0.00014 0.00047 33 9PY -0.00017 -0.00006 0.00042 0.00005 -0.00141 34 9PZ -0.00011 0.00003 0.00006 -0.00006 -0.00090 35 10PX -0.00018 -0.00035 -0.00058 0.00032 -0.00154 36 10PY 0.00041 0.00004 -0.00127 -0.00005 0.00336 37 10PZ 0.00027 -0.00009 -0.00023 0.00026 0.00229 38 11XX 0.00055 -0.00018 0.04201 -0.00008 0.00679 39 11YY 0.00051 -0.00019 0.04202 -0.00006 0.00644 40 11ZZ 0.00055 -0.00020 0.04201 -0.00007 0.00673 41 11XY 0.00000 0.00000 0.00000 0.00000 0.00004 42 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 43 11YZ -0.00002 0.00000 0.00000 -0.00001 -0.00016 44 12XX 0.00034 -0.00017 0.01202 -0.00019 0.00350 45 12YY 0.00011 -0.00007 0.01192 -0.00030 0.00153 46 12ZZ 0.00031 -0.00003 0.01204 -0.00019 0.00321 47 12XY 0.00001 -0.00004 -0.00001 0.00002 0.00009 48 12XZ 0.00004 0.00001 0.00000 -0.00001 0.00030 49 12YZ -0.00014 -0.00002 -0.00005 0.00012 -0.00116 50 3 Br 1S 0.00136 -0.00069 -0.00584 0.99484 -0.00448 51 2S 0.00021 -0.00007 -0.00028 0.03237 0.01369 52 3S -0.00060 0.00018 0.00054 -0.04357 -0.00593 53 4S -0.00073 0.00019 0.00055 -0.04390 -0.00715 54 5S -0.00005 0.00013 0.00000 -0.02327 -0.00111 55 6S -0.00086 0.00022 0.00129 -0.02481 -0.00808 56 7PX 0.00000 0.00000 -0.00001 0.00001 0.00001 57 7PY 0.00001 0.00000 0.00000 -0.00003 0.00002 58 7PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 59 8PX -0.00001 -0.00002 0.00003 -0.00003 -0.00011 60 8PY -0.00005 -0.00001 0.00000 0.00009 -0.00039 61 8PZ 0.00002 -0.00001 0.00001 -0.00001 0.00017 62 9PX 0.00003 0.00011 -0.00014 0.00017 0.00025 63 9PY 0.00003 0.00005 -0.00003 -0.00045 0.00020 64 9PZ -0.00002 0.00003 -0.00006 0.00005 -0.00021 65 10PX -0.00022 -0.00037 0.00032 -0.00044 -0.00179 66 10PY -0.00026 0.00000 -0.00001 0.00122 -0.00215 67 10PZ 0.00018 -0.00009 0.00024 -0.00015 0.00154 68 11XX 0.00069 -0.00019 -0.00057 0.04190 0.00695 69 11YY 0.00069 -0.00020 -0.00055 0.04191 0.00696 70 11ZZ 0.00069 -0.00020 -0.00056 0.04190 0.00697 71 11XY 0.00000 -0.00001 0.00000 0.00000 -0.00004 72 11XZ 0.00000 0.00000 0.00000 0.00000 0.00001 73 11YZ 0.00000 0.00000 0.00001 0.00000 0.00001 74 12XX 0.00036 -0.00017 -0.00033 0.01190 0.00341 75 12YY 0.00016 -0.00010 -0.00041 0.01182 0.00174 76 12ZZ 0.00033 -0.00004 -0.00035 0.01193 0.00316 77 12XY 0.00000 0.00005 -0.00002 0.00002 0.00000 78 12XZ 0.00001 0.00001 -0.00002 0.00000 0.00012 79 12YZ 0.00008 0.00003 -0.00011 0.00003 0.00068 80 4 Br 1S -0.00205 0.99486 0.00080 0.00068 0.00617 81 2S -0.00019 0.03240 -0.00002 -0.00002 -0.01803 82 3S 0.00048 -0.04367 0.00010 0.00012 0.00641 83 4S 0.00048 -0.04400 0.00011 0.00013 0.00739 84 5S 0.00002 -0.02323 0.00008 0.00008 0.00190 85 6S 0.00139 -0.02520 0.00012 0.00019 0.01371 86 7PX 0.00000 -0.00003 0.00000 0.00000 0.00001 87 7PY 0.00000 0.00000 -0.00001 0.00001 0.00000 88 7PZ 0.00001 0.00000 0.00000 0.00000 0.00001 89 8PX -0.00001 0.00010 0.00000 -0.00001 -0.00006 90 8PY 0.00000 -0.00001 0.00003 -0.00002 0.00002 91 8PZ -0.00003 0.00001 -0.00001 -0.00001 -0.00023 92 9PX -0.00001 -0.00049 -0.00001 0.00001 -0.00006 93 9PY -0.00001 0.00003 -0.00014 0.00014 -0.00006 94 9PZ 0.00014 -0.00005 0.00002 0.00003 0.00114 95 10PX 0.00016 0.00127 0.00016 0.00009 0.00128 96 10PY 0.00001 -0.00008 0.00041 -0.00042 0.00012 97 10PZ -0.00037 0.00012 -0.00005 -0.00005 -0.00314 98 11XX -0.00050 0.04203 -0.00011 -0.00014 -0.00740 99 11YY -0.00052 0.04202 -0.00013 -0.00014 -0.00756 100 11ZZ -0.00052 0.04202 -0.00012 -0.00014 -0.00759 101 11XY 0.00000 0.00000 0.00001 -0.00001 -0.00001 102 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 103 11YZ 0.00000 0.00000 0.00000 0.00000 0.00001 104 12XX -0.00053 0.01196 -0.00014 -0.00013 -0.00544 105 12YY -0.00035 0.01202 -0.00003 -0.00007 -0.00386 106 12ZZ -0.00032 0.01202 -0.00008 -0.00009 -0.00367 107 12XY 0.00001 0.00000 -0.00010 0.00011 0.00010 108 12XZ 0.00004 0.00000 0.00001 0.00001 0.00033 109 12YZ -0.00001 0.00000 -0.00001 0.00001 -0.00004 110 5 Br 1S 0.99501 0.00200 -0.00128 -0.00130 -0.42042 111 2S 0.03318 -0.00005 0.00010 0.00013 1.17233 112 3S -0.04620 0.00030 -0.00042 -0.00048 -0.29766 113 4S -0.04668 0.00030 -0.00028 -0.00058 -0.41345 114 5S -0.02176 -0.00020 -0.00001 0.00004 -0.18084 115 6S -0.03750 0.00146 -0.00086 -0.00115 -0.31469 116 7PX 0.00000 0.00000 0.00001 0.00000 0.00023 117 7PY -0.00001 0.00000 0.00001 -0.00002 -0.00087 118 7PZ -0.00001 0.00000 0.00001 0.00001 0.00008 119 8PX -0.00001 0.00000 -0.00002 -0.00001 -0.00006 120 8PY 0.00001 0.00000 -0.00005 0.00006 -0.00003 121 8PZ 0.00002 -0.00002 -0.00002 -0.00003 0.00019 122 9PX 0.00001 0.00005 0.00011 0.00006 0.00009 123 9PY -0.00003 -0.00001 0.00026 -0.00014 -0.00017 124 9PZ -0.00009 0.00009 0.00011 0.00007 -0.00075 125 10PX -0.00259 -0.00056 -0.00021 -0.00014 -0.02169 126 10PY 0.00006 0.00006 -0.00081 0.00060 0.00044 127 10PZ 0.00155 -0.00030 -0.00032 -0.00022 0.01298 128 11XX 0.04487 -0.00032 0.00043 0.00057 0.37872 129 11YY 0.04484 -0.00034 0.00038 0.00056 0.37847 130 11ZZ 0.04484 -0.00035 0.00042 0.00056 0.37846 131 11XY 0.00000 0.00000 0.00001 0.00000 0.00001 132 11XZ -0.00003 0.00000 0.00000 0.00000 -0.00022 133 11YZ 0.00000 0.00000 -0.00003 0.00000 -0.00001 134 12XX 0.01412 -0.00060 0.00035 0.00035 0.11818 135 12YY 0.01486 -0.00036 0.00020 0.00017 0.12431 136 12ZZ 0.01471 -0.00025 0.00034 0.00034 0.12303 137 12XY -0.00002 0.00001 -0.00005 0.00000 -0.00016 138 12XZ 0.00050 -0.00004 -0.00004 -0.00001 0.00417 139 12YZ 0.00001 -0.00001 -0.00003 0.00006 0.00010 6 7 8 9 10 O O O O O Eigenvalues -- -61.70223 -61.68227 -61.67305 -56.25101 -56.24947 1 1 Al 1S 0.00000 -0.00003 -0.00003 0.00034 0.00009 2 2S 0.00069 0.00005 0.00012 0.00412 0.00108 3 2PX 0.00035 -0.00021 -0.00020 0.00052 0.00018 4 2PY -0.00002 -0.00026 0.00027 0.00001 -0.00008 5 2PZ -0.00008 -0.00007 -0.00006 -0.00010 -0.00006 6 3S 0.00322 -0.00136 -0.00098 0.03227 0.00801 7 3PX -0.00149 0.00119 0.00101 -0.03220 -0.00864 8 3PY -0.00011 -0.00020 0.00030 0.00002 0.00003 9 3PZ 0.00238 0.00008 0.00017 0.01502 0.00403 10 4S 0.01354 0.01587 0.01692 -0.00128 -0.00147 11 4PX 0.01941 -0.00823 -0.00726 0.00284 0.00047 12 4PY -0.00132 -0.01277 0.01268 0.00036 -0.00115 13 4PZ 0.00164 0.00047 0.00059 -0.00254 -0.00132 14 5XX -0.00188 -0.00052 -0.00031 0.01017 0.00248 15 5YY 0.00054 -0.00047 -0.00081 -0.00549 -0.00104 16 5ZZ 0.00015 -0.00041 -0.00055 -0.00236 -0.00011 17 5XY 0.00027 -0.00112 0.00077 0.00042 -0.00086 18 5XZ -0.00111 0.00016 0.00014 -0.01019 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5XY 0.00032 0.00013 -0.00007 0.00008 -0.00053 18 5XZ 0.00031 -0.00011 -0.00014 -0.00013 0.00013 19 5YZ -0.00005 -0.00003 0.00008 -0.00005 0.00040 20 2 Br 1S -0.00003 -0.00001 -0.00007 0.00005 -0.00030 21 2S -0.00014 -0.00004 -0.00025 0.00018 0.00017 22 3S 0.00058 0.00016 0.00102 -0.00071 0.00143 23 4S 0.00028 0.00018 0.00067 -0.00043 0.00071 24 5S -0.00047 0.00101 -0.00188 0.00136 -0.00089 25 6S 0.00297 -0.00197 0.00767 -0.00562 0.00601 26 7PX 0.00031 -0.00149 0.00177 -0.00255 -0.45284 27 7PY 0.00131 0.00050 0.00083 -0.00096 0.50784 28 7PZ 0.00012 -0.00039 0.00156 0.00142 0.70113 29 8PX 0.00003 -0.00012 0.00014 -0.00020 -0.02841 30 8PY 0.00013 0.00004 0.00007 -0.00008 0.03206 31 8PZ 0.00001 -0.00003 0.00012 0.00011 0.04402 32 9PX -0.00011 0.00024 -0.00023 0.00031 0.00855 33 9PY -0.00017 0.00000 -0.00016 0.00009 -0.01039 34 9PZ 0.00001 0.00006 -0.00018 -0.00016 -0.01338 35 10PX 0.00036 -0.00087 0.00089 -0.00104 -0.00395 36 10PY 0.00051 -0.00024 0.00032 -0.00028 0.00493 37 10PZ -0.00076 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0.00000 0.00000 0.00000 0.00000 -0.00001 136 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 4.78828 112 3S -1.92992 2.06749 113 4S -1.82213 2.69301 4.55270 114 5S -0.06389 -0.01628 -0.17392 1.19383 115 6S -0.11962 0.17990 0.42762 0.38452 1.05830 116 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 117 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 118 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 127 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 11XX 0.60544 -0.74837 -1.25296 -0.05849 -0.19677 129 11YY 0.61110 -0.76285 -1.27980 -0.04565 -0.17787 130 11ZZ 0.60721 -0.75346 -1.26104 -0.05002 -0.20146 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00210 -0.01241 -0.06470 0.03369 -0.16493 135 12YY 0.00209 -0.01179 -0.06004 -0.00829 -0.20482 136 12ZZ 0.00215 -0.01247 -0.06458 0.01766 -0.15827 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 7PX 2.30477 117 7PY 0.00000 2.30448 118 7PZ 0.00000 0.00000 2.30569 119 8PX -0.31126 0.00000 0.00000 2.48730 120 8PY 0.00000 -0.31027 0.00000 0.00000 2.47062 121 8PZ 0.00000 0.00000 -0.31162 0.00000 0.00000 122 9PX 0.00144 0.00000 0.00000 -0.13213 0.00000 123 9PY 0.00000 0.00185 0.00000 0.00000 -0.12771 124 9PZ 0.00000 0.00000 0.00193 0.00000 0.00000 125 10PX 0.00046 0.00000 0.00000 -0.03027 0.00000 126 10PY 0.00000 0.00106 0.00000 0.00000 -0.04589 127 10PZ 0.00000 0.00000 0.00078 0.00000 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 8PZ 2.48261 122 9PX 0.00000 0.76566 123 9PY 0.00000 0.00000 0.74551 124 9PZ -0.13345 0.00000 0.00000 0.76534 125 10PX 0.00000 0.32409 0.00000 0.00000 0.35075 126 10PY 0.00000 0.00000 0.47267 0.00000 0.00000 127 10PZ -0.03674 0.00000 0.00000 0.37605 0.00000 128 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 135 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 136 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 10PY 0.83402 127 10PZ 0.00000 0.45578 128 11XX 0.00000 0.00000 2.73478 129 11YY 0.00000 0.00000 -0.07614 2.75816 130 11ZZ 0.00000 0.00000 -0.07721 -0.07517 2.74236 131 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 12XX 0.00000 0.00000 0.06387 0.01704 0.01698 135 12YY 0.00000 0.00000 0.01644 0.06149 0.01713 136 12ZZ 0.00000 0.00000 0.01681 0.01740 0.06575 137 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 11XY 1.98107 132 11XZ 0.00000 1.97966 133 11YZ 0.00000 0.00000 1.98276 134 12XX 0.00000 0.00000 0.00000 0.13931 135 12YY 0.00000 0.00000 0.00000 0.03193 0.14544 136 12ZZ 0.00000 0.00000 0.00000 0.03944 0.03325 137 12XY 0.00907 0.00000 0.00000 0.00000 0.00000 138 12XZ 0.00000 0.00983 0.00000 0.00000 0.00000 139 12YZ 0.00000 0.00000 0.00870 0.00000 0.00000 136 137 138 139 136 12ZZ 0.12769 137 12XY 0.00000 0.01295 138 12XZ 0.00000 0.00000 0.01053 139 12YZ 0.00000 0.00000 0.00000 0.01825 Gross orbital populations: 1 1 1 Al 1S 1.99893 2 2S 1.98947 3 2PX 1.98719 4 2PY 1.98536 5 2PZ 1.98777 6 3S 0.85112 7 3PX 0.45883 8 3PY 0.38100 9 3PZ 0.37934 10 4S 0.38358 11 4PX 0.06761 12 4PY 0.12363 13 4PZ 0.14092 14 5XX 0.08920 15 5YY 0.04081 16 5ZZ -0.00246 17 5XY 0.07366 18 5XZ 0.06392 19 5YZ 0.03608 20 2 Br 1S 2.00279 21 2S 2.18893 22 3S 0.73969 23 4S 1.66222 24 5S 1.19008 25 6S 0.71352 26 7PX 1.99709 27 7PY 1.99713 28 7PZ 1.99714 29 8PX 1.99296 30 8PY 1.99339 31 8PZ 1.99295 32 9PX 0.93439 33 9PY 1.00234 34 9PZ 0.92634 35 10PX 0.84173 36 10PY 0.77294 37 10PZ 0.86597 38 11XX 1.05659 39 11YY 1.05730 40 11ZZ 1.05743 41 11XY 1.98990 42 11XZ 1.99037 43 11YZ 1.99004 44 12XX 0.07844 45 12YY 0.09956 46 12ZZ 0.07388 47 12XY 0.02500 48 12XZ 0.01342 49 12YZ 0.03253 50 3 Br 1S 2.00277 51 2S 2.18854 52 3S 0.73586 53 4S 1.66599 54 5S 1.16058 55 6S 0.81276 56 7PX 1.99715 57 7PY 1.99692 58 7PZ 1.99734 59 8PX 1.99329 60 8PY 1.99255 61 8PZ 1.99385 62 9PX 0.95212 63 9PY 0.89780 64 9PZ 1.00126 65 10PX 0.88741 66 10PY 0.73759 67 10PZ 0.96249 68 11XX 1.05548 69 11YY 1.05562 70 11ZZ 1.05576 71 11XY 1.99027 72 11XZ 1.99064 73 11YZ 1.99052 74 12XX 0.07076 75 12YY 0.09615 76 12ZZ 0.06085 77 12XY 0.03164 78 12XZ 0.01062 79 12YZ 0.04551 80 4 Br 1S 2.00279 81 2S 2.18885 82 3S 0.73549 83 4S 1.66558 84 5S 1.17446 85 6S 0.78836 86 7PX 1.99687 87 7PY 1.99724 88 7PZ 1.99726 89 8PX 1.99247 90 8PY 1.99363 91 8PZ 1.99360 92 9PX 0.87625 93 9PY 0.98221 94 9PZ 0.97316 95 10PX 0.72514 96 10PY 0.93837 97 10PZ 0.94433 98 11XX 1.05511 99 11YY 1.05610 100 11ZZ 1.05611 101 11XY 1.99054 102 11XZ 1.99056 103 11YZ 1.99087 104 12XX 0.09676 105 12YY 0.06163 106 12ZZ 0.06177 107 12XY 0.01160 108 12XZ 0.01343 109 12YZ 0.00919 110 5 Br 1S 2.00307 111 2S 2.19713 112 3S 0.72882 113 4S 1.65129 114 5S 1.28232 115 6S 0.28724 116 7PX 1.99638 117 7PY 1.99700 118 7PZ 1.99706 119 8PX 1.99288 120 8PY 1.99278 121 8PZ 1.99344 122 9PX 1.05341 123 9PY 0.98578 124 9PZ 1.04290 125 10PX 0.60225 126 10PY 0.61380 127 10PZ 0.68047 128 11XX 1.05602 129 11YY 1.06279 130 11ZZ 1.05915 131 11XY 1.98910 132 11XZ 1.98864 133 11YZ 1.98967 134 12XX 0.15347 135 12YY 0.20679 136 12ZZ 0.12550 137 12XY 0.05476 138 12XZ 0.02942 139 12YZ 0.08480 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 12.594834 -0.505299 0.334879 0.190644 0.420907 2 Br -0.505299 36.570624 -0.004861 0.009563 -0.793949 3 Br 0.334879 -0.004861 35.674931 -0.014877 -0.559998 4 Br 0.190644 0.009563 -0.014877 35.175293 -0.000871 5 Br 0.420907 -0.793949 -0.559998 -0.000871 35.832044 Mulliken charges: 1 1 Al -0.035965 2 Br -0.276078 3 Br -0.430073 4 Br -0.359751 5 Br 0.101868 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.035965 2 Br -0.276078 3 Br -0.430073 4 Br -0.359751 5 Br 0.101868 Electronic spatial extent (au): = 2617.2383 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3972 Y= -0.2371 Z= 1.9823 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.8458 YY= -109.3216 ZZ= -90.1994 XY= -0.3704 XZ= -0.9198 YZ= -0.1189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7236 YY= -9.1993 ZZ= 9.9229 XY= -0.3704 XZ= -0.9198 YZ= -0.1189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.9001 YYY= 0.2036 ZZZ= 11.7575 XYY= 10.7843 XXY= 4.5460 XXZ= 2.8433 XZZ= -2.9451 YZZ= 0.7088 YYZ= 11.1985 XYZ= 0.9376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1314.8410 YYYY= -1233.8212 ZZZZ= -182.3433 XXXY= -0.1284 XXXZ= -6.2110 YYYX= -12.3249 YYYZ= -1.4721 ZZZX= -1.1212 ZZZY= -1.5815 XXYY= -408.7219 XXZZ= -243.2852 YYZZ= -221.1012 XXYZ= -2.4698 YYXZ= -6.7556 ZZXY= -0.3309 N-N= 1.666685715252D+03 E-N=-2.847551568528D+04 KE= 1.046883693389D+04 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.766383 583.793491 2 O -482.739907 583.698208 3 O -482.716174 583.697363 4 O -482.709492 583.694108 5 O -61.736611 119.290755 6 O -61.702226 119.479331 7 O -61.682269 119.473298 8 O -61.673054 119.486445 9 O -56.251008 117.036537 10 O -56.249465 117.109292 11 O -56.248365 117.128064 12 O -56.219555 117.130314 13 O -56.218027 117.143290 14 O -56.218004 117.143265 15 O -56.198785 117.133205 16 O -56.197986 117.128331 17 O -56.197130 117.140915 18 O -56.190582 117.127562 19 O -56.188928 117.140236 20 O -56.188377 117.143186 21 O -55.920498 79.147299 22 O -8.461754 27.530772 23 O -8.411542 27.602827 24 O -8.397628 27.589882 25 O -8.384923 27.598510 26 O -6.411208 26.054894 27 O -6.405216 26.107906 28 O -6.399872 26.125879 29 O -6.359799 26.133570 30 O -6.354667 26.145991 31 O -6.354377 26.145022 32 O -6.345727 26.126608 33 O -6.342216 26.130227 34 O -6.338821 26.140063 35 O -6.334436 26.128097 36 O -6.328219 26.141478 37 O -6.326389 26.144456 38 O -4.038966 10.724699 39 O -2.607743 10.456342 40 O -2.585769 9.871058 41 O -2.583857 9.875691 42 O -2.527257 21.263762 43 O -2.524871 20.779651 44 O -2.522682 21.250284 45 O -2.518921 21.365268 46 O -2.517913 21.235473 47 O -2.476370 21.387937 48 O -2.474928 21.396059 49 O -2.474698 21.395956 50 O -2.470604 21.402266 51 O -2.470601 21.402262 52 O -2.463117 21.377088 53 O -2.462678 21.379916 54 O -2.459810 21.388240 55 O -2.457064 21.390240 56 O -2.456726 21.388399 57 O -2.451018 21.381089 58 O -2.449636 21.388123 59 O -2.448182 21.389930 60 O -2.443165 21.397516 61 O -2.443062 21.397995 62 O -0.770735 3.707719 63 O -0.615314 3.536853 64 O -0.588537 3.774995 65 O -0.534024 4.278886 66 O -0.314537 2.739746 67 O -0.306291 2.910112 68 O -0.272000 2.285770 69 O -0.199975 2.343160 70 O -0.173298 2.174179 71 O -0.143586 2.250197 72 O -0.141571 2.314946 73 O -0.131806 2.422072 74 O -0.122709 2.530829 75 O -0.119417 2.612694 76 O -0.061157 3.005842 77 O 0.057222 2.734547 78 V 0.092407 2.284329 79 V 0.155214 1.342858 80 V 0.197245 1.359072 81 V 0.209033 0.950761 82 V 0.254224 1.127465 83 V 0.274783 1.566730 84 V 0.279690 1.147282 85 V 0.397879 1.814672 86 V 0.422932 1.917572 87 V 0.443615 1.684123 88 V 0.447296 1.793284 89 V 0.470096 1.874638 90 V 0.476841 2.114824 91 V 0.489157 1.937824 92 V 0.522487 2.048980 93 V 0.552761 1.925353 94 V 0.558962 1.997312 95 V 0.562891 1.989797 96 V 0.575459 1.863421 97 V 0.606417 2.209878 98 V 0.620774 2.658768 99 V 0.625240 2.200662 100 V 0.628001 2.283260 101 V 0.637101 2.765087 102 V 0.642677 2.534561 103 V 0.648519 2.507183 104 V 0.656380 3.153101 105 V 0.668964 2.957249 106 V 0.680816 2.936487 107 V 0.694545 3.037150 108 V 0.719354 3.232492 109 V 0.745932 3.510480 110 V 0.753935 2.417369 111 V 0.761108 3.036337 112 V 0.787483 3.080802 113 V 0.814796 3.241738 114 V 0.827256 2.948361 115 V 0.854925 3.001173 116 V 0.904744 3.203888 117 V 0.921081 3.029477 118 V 0.986186 3.139150 119 V 1.011058 3.070457 120 V 1.055724 3.033787 121 V 1.116704 2.904368 122 V 1.125809 3.127391 123 V 1.144170 2.882051 124 V 1.210287 2.933798 125 V 1.231352 3.140328 126 V 1.654180 4.778460 127 V 1.794708 6.645182 128 V 1.846992 6.593738 129 V 1.862227 6.667735 130 V 1.883593 6.802847 131 V 2.181312 6.120770 132 V 8.860672 33.624578 133 V 8.899094 33.690426 134 V 8.939245 33.759746 135 V 9.058755 34.345734 136 V 74.888650 343.488392 137 V 75.552327 346.070129 138 V 75.948463 347.569234 139 V 79.590102 362.001570 Total kinetic energy from orbitals= 1.046883693389D+04 ******************************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: AlBr4- optimisation Storage needed: 58783 in NPA, 77756 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.19996 2 Al 1 S Cor( 2S) 1.99818 -4.67132 3 Al 1 S Val( 3S) 0.90998 -0.07279 4 Al 1 S Ryd( 4S) 0.02675 0.45397 5 Al 1 S Ryd( 5S) 0.00010 2.13982 6 Al 1 px Cor( 2p) 1.99891 -2.58113 7 Al 1 px Val( 3p) 0.35816 0.15094 8 Al 1 px Ryd( 4p) 0.00908 0.52866 9 Al 1 py Cor( 2p) 1.99984 -2.58087 10 Al 1 py Val( 3p) 0.34916 0.12999 11 Al 1 py Ryd( 4p) 0.01729 0.41702 12 Al 1 pz Cor( 2p) 1.99958 -2.58061 13 Al 1 pz Val( 3p) 0.46142 0.10179 14 Al 1 pz Ryd( 4p) 0.00742 0.36199 15 Al 1 dxy Ryd( 3d) 0.01138 0.80650 16 Al 1 dxz Ryd( 3d) 0.00710 0.92613 17 Al 1 dyz Ryd( 3d) 0.01081 0.66864 18 Al 1 dx2y2 Ryd( 3d) 0.01792 0.88139 19 Al 1 dz2 Ryd( 3d) 0.01076 0.77205 20 Br 2 S Cor( 1S) 2.00000 -476.41583 21 Br 2 S Cor( 2S) 1.99990 -64.99001 22 Br 2 S Cor( 3S) 1.99981 -10.93197 23 Br 2 S Val( 4S) 1.95248 -0.96211 24 Br 2 S Ryd( 6S) 0.00642 3.82500 25 Br 2 S Ryd( 5S) 0.00038 0.90963 26 Br 2 S Ryd( 8S) 0.00001 56.01921 27 Br 2 S Ryd( 7S) 0.00000 23.91907 28 Br 2 px Cor( 2p) 2.00000 -55.23626 29 Br 2 px Cor( 3p) 1.99996 -7.30039 30 Br 2 px Val( 4p) 1.83175 -0.13650 31 Br 2 px Ryd( 5p) 0.00110 1.10008 32 Br 2 py Cor( 2p) 1.99999 -55.23583 33 Br 2 py Cor( 3p) 1.99990 -7.30052 34 Br 2 py Val( 4p) 1.85981 -0.14235 35 Br 2 py Ryd( 5p) 0.00868 2.06359 36 Br 2 pz Cor( 2p) 2.00000 -55.23630 37 Br 2 pz Cor( 3p) 1.99998 -7.30087 38 Br 2 pz Val( 4p) 1.81431 -0.13244 39 Br 2 pz Ryd( 5p) 0.00119 0.76348 40 Br 2 dxy Cor( 3d) 1.99996 -2.45986 41 Br 2 dxy Ryd( 4d) 0.00325 0.86672 42 Br 2 dxz Cor( 3d) 2.00000 -2.45924 43 Br 2 dxz Ryd( 4d) 0.00096 0.67054 44 Br 2 dyz Cor( 3d) 1.99996 -2.46014 45 Br 2 dyz Ryd( 4d) 0.00528 0.87385 46 Br 2 dx2y2 Cor( 3d) 1.99997 -2.45992 47 Br 2 dx2y2 Ryd( 4d) 0.00416 0.88145 48 Br 2 dz2 Cor( 3d) 1.99999 -2.45966 49 Br 2 dz2 Ryd( 4d) 0.00182 0.76735 50 Br 3 S Cor( 1S) 2.00000 -476.39945 51 Br 3 S Cor( 2S) 1.99992 -67.78163 52 Br 3 S Cor( 3S) 1.99978 -8.18710 53 Br 3 S Val( 4S) 1.92119 -0.89483 54 Br 3 S Ryd( 5S) 0.00038 1.14733 55 Br 3 S Ryd( 6S) 0.00018 2.76131 56 Br 3 S Ryd( 8S) 0.00002 48.21112 57 Br 3 S Ryd( 7S) 0.00000 34.54406 58 Br 3 px Cor( 2p) 2.00000 -55.60648 59 Br 3 px Cor( 3p) 1.99997 -6.90743 60 Br 3 px Val( 4p) 1.88655 -0.11847 61 Br 3 px Ryd( 5p) 0.00100 0.93979 62 Br 3 py Cor( 2p) 1.99999 -55.60746 63 Br 3 py Cor( 3p) 1.99989 -6.91109 64 Br 3 py Val( 4p) 1.72517 -0.12547 65 Br 3 py Ryd( 5p) 0.00269 1.02309 66 Br 3 pz Cor( 2p) 2.00000 -55.60573 67 Br 3 pz Cor( 3p) 1.99998 -6.90544 68 Br 3 pz Val( 4p) 1.97402 -0.11699 69 Br 3 pz Ryd( 5p) 0.00117 0.79222 70 Br 3 dxy Cor( 3d) 1.99997 -2.44933 71 Br 3 dxy Ryd( 4d) 0.00724 0.78363 72 Br 3 dxz Cor( 3d) 2.00000 -2.44394 73 Br 3 dxz Ryd( 4d) 0.00037 0.66952 74 Br 3 dyz Cor( 3d) 1.99999 -2.44754 75 Br 3 dyz Ryd( 4d) 0.01313 0.73414 76 Br 3 dx2y2 Cor( 3d) 1.99998 -2.44937 77 Br 3 dx2y2 Ryd( 4d) 0.00607 0.73607 78 Br 3 dz2 Cor( 3d) 1.99999 -2.44457 79 Br 3 dz2 Ryd( 4d) 0.00282 0.70760 80 Br 4 S Cor( 1S) 2.00000 -476.42624 81 Br 4 S Cor( 2S) 1.99994 -63.83567 82 Br 4 S Cor( 3S) 1.99984 -12.20661 83 Br 4 S Val( 4S) 1.91317 -0.90461 84 Br 4 S Ryd( 5S) 0.00025 4.07308 85 Br 4 S Ryd( 6S) 0.00010 6.64517 86 Br 4 S Ryd( 8S) 0.00002 48.16629 87 Br 4 S Ryd( 7S) 0.00000 27.79687 88 Br 4 px Cor( 2p) 1.99999 -55.37067 89 Br 4 px Cor( 3p) 1.99992 -7.20225 90 Br 4 px Val( 4p) 1.71985 -0.14917 91 Br 4 px Ryd( 5p) 0.00132 1.03013 92 Br 4 py Cor( 2p) 2.00000 -55.36909 93 Br 4 py Cor( 3p) 1.99999 -7.19783 94 Br 4 py Val( 4p) 1.94647 -0.13501 95 Br 4 py Ryd( 5p) 0.00009 0.91656 96 Br 4 pz Cor( 2p) 2.00000 -55.36914 97 Br 4 pz Cor( 3p) 1.99999 -7.19808 98 Br 4 pz Val( 4p) 1.93803 -0.13645 99 Br 4 pz Ryd( 5p) 0.00029 0.74003 100 Br 4 dxy Cor( 3d) 1.99998 -2.47468 101 Br 4 dxy Ryd( 4d) 0.00096 0.73483 102 Br 4 dxz Cor( 3d) 1.99999 -2.47488 103 Br 4 dxz Ryd( 4d) 0.00131 0.70862 104 Br 4 dyz Cor( 3d) 2.00000 -2.47062 105 Br 4 dyz Ryd( 4d) 0.00002 0.63357 106 Br 4 dx2y2 Cor( 3d) 1.99996 -2.47474 107 Br 4 dx2y2 Ryd( 4d) 0.00202 0.86600 108 Br 4 dz2 Cor( 3d) 1.99999 -2.47213 109 Br 4 dz2 Ryd( 4d) 0.00056 0.70825 110 Br 5 S Cor( 1S) 2.00000 -476.25663 111 Br 5 S Cor( 2S) 1.99990 -66.31286 112 Br 5 S Cor( 3S) 1.99921 -9.43535 113 Br 5 S Val( 4S) 1.79067 -1.38303 114 Br 5 S Ryd( 5S) 0.00118 1.26071 115 Br 5 S Ryd( 6S) 0.00016 3.95638 116 Br 5 S Ryd( 8S) 0.00002 52.73558 117 Br 5 S Ryd( 7S) 0.00000 33.13447 118 Br 5 px Cor( 2p) 1.99992 -56.21638 119 Br 5 px Cor( 3p) 1.99944 -6.42619 120 Br 5 px Val( 4p) 1.83459 -0.28396 121 Br 5 px Ryd( 5p) 0.00355 0.66504 122 Br 5 py Cor( 2p) 1.99999 -56.21727 123 Br 5 py Cor( 3p) 1.99975 -6.42436 124 Br 5 py Val( 4p) 1.62646 -0.18566 125 Br 5 py Ryd( 5p) 0.01236 0.83567 126 Br 5 pz Cor( 2p) 1.99997 -56.21621 127 Br 5 pz Cor( 3p) 1.99974 -6.42141 128 Br 5 pz Val( 4p) 1.84886 -0.22262 129 Br 5 pz Ryd( 5p) 0.00278 0.68379 130 Br 5 dxy Cor( 3d) 1.99993 -2.52561 131 Br 5 dxy Ryd( 4d) 0.02677 0.63900 132 Br 5 dxz Cor( 3d) 1.99990 -2.52413 133 Br 5 dxz Ryd( 4d) 0.02557 0.65218 134 Br 5 dyz Cor( 3d) 1.99997 -2.52059 135 Br 5 dyz Ryd( 4d) 0.02814 0.65523 136 Br 5 dx2y2 Cor( 3d) 1.99989 -2.52689 137 Br 5 dx2y2 Ryd( 4d) 0.03026 0.75467 138 Br 5 dz2 Cor( 3d) 1.99995 -2.52051 139 Br 5 dz2 Ryd( 4d) 0.02068 0.64346 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Al 1 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 0.80615 9.99652 2.07873 0.11860 12.19385 Br 2 -0.49100 27.99939 7.45835 0.03326 35.49100 Br 3 -0.54146 27.99946 7.50694 0.03506 35.54146 Br 4 -0.52407 27.99960 7.51753 0.00694 35.52407 Br 5 -0.24963 27.99757 7.10059 0.15147 35.24963 ======================================================================= * Total * -1.00000 121.99253 31.66214 0.34533 154.00000 Natural Population -------------------------------------------------------- Core 121.99253 ( 99.9939% of 122) Valence 31.66214 ( 98.9442% of 32) Natural Minimal Basis 153.65467 ( 99.7758% of 154) Natural Rydberg Basis 0.34533 ( 0.2242% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.91)3p( 1.17)4S( 0.03)3d( 0.06)4p( 0.03) Br 2 [core]4S( 1.95)4p( 5.51)4d( 0.02)5p( 0.01)6S( 0.01) Br 3 [core]4S( 1.92)4p( 5.59)4d( 0.03) Br 4 [core]4S( 1.91)4p( 5.60) Br 5 [core]4S( 1.79)4p( 5.31)4d( 0.13)5p( 0.02) 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) 1.90 152.69392 1.30608 61 6 0 10 4 5 0.59 2(2) 1.90 152.67879 1.32121 61 5 0 11 3 4 0.68 3(3) 1.90 152.85222 1.14778 61 6 0 10 4 5 0.26 4(4) 1.90 152.16177 1.83823 61 7 0 9 5 6 0.16 5(5) 1.90 152.69921 1.30079 61 7 0 9 2 4 0.16 6(6) 1.90 152.16177 1.83823 61 7 0 9 5 6 0.16 7(7) 1.90 152.69921 1.30079 61 7 0 9 2 4 0.16 8(8) 1.90 152.16177 1.83823 61 7 0 9 5 6 0.16 9(9) 1.90 152.69921 1.30079 61 7 0 9 2 4 0.16 10(1) 1.80 152.84203 1.15797 61 4 0 12 1 3 0.59 11(2) 1.80 152.80357 1.19643 61 4 0 12 1 3 0.26 12(3) 1.80 152.57554 1.42446 61 5 0 11 1 3 0.59 13(4) 1.80 152.80357 1.19643 61 4 0 12 1 3 0.26 14(5) 1.80 152.57554 1.42446 61 5 0 11 1 3 0.59 15(6) 1.80 152.80357 1.19643 61 4 0 12 1 3 0.26 16(7) 1.80 152.57554 1.42446 61 5 0 11 1 3 0.59 17(8) 1.80 152.80357 1.19643 61 4 0 12 1 3 0.26 18(9) 1.80 152.57554 1.42446 61 5 0 11 1 3 0.59 19(1) 1.70 152.57338 1.42662 61 3 0 13 1 4 0.59 20(2) 1.70 152.51822 1.48178 61 3 0 13 1 4 1.09 21(3) 1.70 152.57338 1.42662 61 3 0 13 1 4 0.59 22(1) 1.60 152.04782 1.95218 61 1 0 15 0 4 0.68 23(2) 1.60 152.04782 1.95218 61 1 0 15 0 4 0.68 24(1) 1.50 151.66235 2.33765 61 0 0 16 0 4 1.09 25(2) 1.50 151.66235 2.33765 61 0 0 16 0 4 1.09 26(1) 1.90 152.85222 1.14778 61 6 0 10 4 5 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Al 1 -------------------------------------------------------- Core 121.99252 ( 99.994% of 122) Valence Lewis 30.85970 ( 96.437% of 32) ================== ============================ Total Lewis 152.85222 ( 99.255% of 154) ----------------------------------------------------- Valence non-Lewis 0.95589 ( 0.621% of 154) Rydberg non-Lewis 0.19189 ( 0.125% of 154) ================== ============================ Total non-Lewis 1.14778 ( 0.745% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92428) BD ( 1)Al 1 -Br 2 ( 8.85%) 0.2975*Al 1 s( 13.21%)p 4.55( 60.09%)d 2.02( 26.70%) 0.0000 0.0002 0.3383 -0.1278 -0.0365 0.0001 -0.0802 0.0807 -0.0001 -0.7255 0.0812 0.0000 -0.2183 0.0858 0.0708 0.0093 0.2191 -0.4274 -0.1769 ( 91.15%) 0.9547*Br 2 s( 12.61%)p 6.92( 87.26%)d 0.01( 0.13%) 0.0000 0.0000 0.0000 0.3550 -0.0069 -0.0042 -0.0001 0.0001 0.0000 0.0000 0.8523 0.0136 0.0000 0.0001 0.0879 0.0074 0.0000 0.0000 -0.3716 -0.0054 0.0000 0.0327 0.0000 0.0036 0.0000 -0.0082 0.0000 0.0007 0.0000 -0.0124 2. (1.88145) BD ( 1)Al 1 -Br 3 ( 15.28%) 0.3909*Al 1 s( 26.60%)p 1.83( 48.76%)d 0.93( 24.64%) 0.0000 0.0001 -0.5151 -0.0119 0.0228 -0.0002 -0.0098 -0.0427 -0.0002 -0.6247 0.1294 0.0000 0.2800 -0.0155 0.1053 0.0198 -0.1006 0.4712 0.0525 ( 84.72%) 0.9204*Br 3 s( 17.64%)p 4.64( 81.90%)d 0.03( 0.46%) 0.0000 -0.0001 0.0001 -0.4199 -0.0008 -0.0023 0.0028 0.0000 0.0000 0.0000 -0.3832 -0.0135 0.0000 0.0002 0.8162 0.0000 0.0000 0.0000 -0.0760 0.0093 0.0000 0.0541 0.0000 -0.0032 0.0000 -0.0156 0.0000 0.0220 0.0000 0.0309 3. (1.88099) BD ( 1)Al 1 -Br 4 ( 13.36%) 0.3655*Al 1 s( 31.81%)p 1.27( 40.52%)d 0.87( 27.67%) 0.0000 0.0001 -0.4320 0.3625 -0.0088 0.0001 -0.6043 0.0627 0.0000 -0.0033 -0.0981 0.0000 -0.1075 -0.1223 0.0629 -0.1440 -0.0923 -0.4397 0.2239 ( 86.64%) 0.9308*Br 4 s( 21.80%)p 3.58( 78.06%)d 0.01( 0.13%) 0.0000 0.0000 0.0000 -0.4669 0.0042 -0.0031 0.0025 0.0000 0.0000 0.0000 0.8804 0.0158 0.0000 0.0000 -0.0552 -0.0010 0.0000 0.0000 0.0474 0.0030 0.0000 0.0038 0.0000 -0.0008 0.0000 -0.0001 0.0000 -0.0318 0.0000 0.0178 4. (1.98762) BD ( 1)Al 1 -Br 5 ( 15.09%) 0.3885*Al 1 s( 25.45%)p 2.81( 71.49%)d 0.12( 3.07%) 0.0000 0.0001 0.5026 -0.0406 0.0135 -0.0001 -0.5375 -0.0574 0.0000 -0.0025 0.0179 0.0001 0.6491 -0.0326 0.0099 -0.0982 -0.0316 0.1239 0.0675 ( 84.91%) 0.9214*Br 5 s( 58.73%)p 0.68( 40.07%)d 0.02( 1.20%) 0.0000 0.0000 0.0000 0.7663 -0.0100 0.0006 -0.0006 -0.0001 0.0000 0.0000 0.6267 0.0224 0.0000 0.0000 0.0074 0.0002 0.0000 0.0000 0.0860 -0.0035 0.0000 -0.0092 0.0000 -0.0512 0.0000 0.0015 0.0000 0.0825 0.0000 -0.0495 5. (1.96873) BD ( 2)Al 1 -Br 5 ( 6.03%) 0.2455*Al 1 s( 6.26%)p10.09( 63.14%)d 4.89( 30.60%) 0.0000 -0.0002 0.0053 0.2496 -0.0153 0.0004 0.5759 -0.0336 0.0000 -0.1009 -0.0593 0.0001 0.5073 -0.1661 0.0541 -0.1749 -0.0627 -0.4496 0.2577 ( 93.97%) 0.9694*Br 5 s( 13.04%)p 6.58( 85.85%)d 0.08( 1.11%) 0.0000 -0.0001 -0.0001 -0.3611 0.0001 0.0034 -0.0003 0.0001 0.0000 0.0000 0.3252 -0.0089 0.0000 0.0000 -0.1056 0.0008 0.0000 0.0001 0.8611 0.0014 0.0000 -0.0112 0.0000 0.0774 0.0000 -0.0096 0.0000 0.0042 0.0000 -0.0696 6. (1.76600) BD ( 3)Al 1 -Br 5 ( 9.67%) 0.3109*Al 1 s( 33.41%)p 0.80( 26.86%)d 1.19( 39.73%) 0.0000 -0.0003 -0.4171 -0.3990 -0.0307 -0.0001 -0.0627 0.0662 0.0003 0.1932 0.1106 0.0002 0.3902 0.2420 -0.1171 0.0811 0.4154 -0.3099 -0.3292 ( 90.33%) 0.9504*Br 5 s( 0.01%)p99.99( 99.16%)d60.92( 0.83%) 0.0000 0.0000 -0.0001 -0.0101 0.0049 0.0012 -0.0030 0.0001 0.0000 0.0000 -0.0133 -0.0095 -0.0001 0.0004 0.9878 -0.0210 0.0000 0.0001 0.1207 0.0251 0.0001 0.0879 0.0000 0.0086 0.0000 -0.0023 0.0000 -0.0113 0.0000 -0.0183 7. (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 0.0000 8. (1.99819) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0002 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0001 -0.0001 -0.0001 9. (1.99892) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0001 0.0002 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0004 0.0001 10. (1.99983) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0000 -0.0002 0.0001 0.0001 11. (1.99958) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 12. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99990) CR ( 2)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99981) CR ( 3)Br 2 s(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 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 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 16. (1.99996) CR ( 5)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 6)Br 2 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 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 0.0000 0.0000 0.0000 0.0000 18. (1.99990) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 8)Br 2 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 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 0.0000 0.0000 0.0000 20. (1.99998) CR ( 9)Br 2 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 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 0.0000 0.0000 21. (1.99996) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 22. (2.00000) CR (11)Br 2 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 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 23. (1.99996) CR (12)Br 2 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 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 0.0000 24. (1.99997) CR (13)Br 2 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 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 25. (1.99999) CR (14)Br 2 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 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 1.0000 0.0000 26. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99992) CR ( 2)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99978) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 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 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 30. (1.99997) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 6)Br 3 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 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 0.0000 0.0000 0.0000 0.0000 32. (1.99989) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (2.00000) CR ( 8)Br 3 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 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 0.0000 0.0000 0.0000 34. (1.99998) CR ( 9)Br 3 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 0.0000 0.0000 0.0000 0.0000 0.0001 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 35. (1.99997) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (2.00000) CR (11)Br 3 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 0.0001 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 0.0000 0.0000 0.0000 37. (1.99999) CR (12)Br 3 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99998) CR (13)Br 3 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 39. (1.99999) CR (14)Br 3 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 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 40. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99994) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99984) CR ( 3)Br 4 s(100.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 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 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 44. (1.99992) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (2.00000) CR ( 6)Br 4 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 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 0.0000 0.0000 0.0000 0.0000 46. (1.99999) CR ( 7)Br 4 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 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 0.0000 0.0000 0.0000 47. (2.00000) CR ( 8)Br 4 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 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 0.0000 0.0000 0.0000 48. (1.99999) CR ( 9)Br 4 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 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 0.0000 0.0000 49. (1.99998) CR (10)Br 4 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 0.0000 -0.0002 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 50. (1.99999) CR (11)Br 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (2.00000) CR (12)Br 4 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 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 0.0000 52. (1.99996) CR (13)Br 4 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 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 53. (1.99999) CR (14)Br 4 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 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 1.0000 0.0000 54. (2.00000) CR ( 1)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99990) CR ( 2)Br 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99921) CR ( 3)Br 5 s(100.00%)p 0.00( 0.00%) 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 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99992) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 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 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 58. (1.99944) CR ( 5)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR ( 6)Br 5 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 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 0.0000 0.0000 0.0000 0.0000 60. (1.99974) CR ( 7)Br 5 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 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99997) CR ( 8)Br 5 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 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 0.0000 0.0000 0.0000 62. (1.99974) CR ( 9)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99993) CR (10)Br 5 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 0.0000 -0.0001 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 64. (1.99990) CR (11)Br 5 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99997) CR (12)Br 5 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 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 0.0000 66. (1.99989) CR (13)Br 5 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 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 67. (1.99995) CR (14)Br 5 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 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 1.0000 0.0000 68. (1.98568) LP ( 1)Br 2 s( 74.19%)p 0.35( 25.80%)d 0.00( 0.01%) 0.0000 -0.0002 0.0000 0.8613 -0.0101 0.0046 0.0003 0.0001 0.0000 -0.0001 -0.3091 -0.0012 0.0000 -0.0003 -0.4026 -0.0026 0.0000 0.0000 0.0179 -0.0003 -0.0001 -0.0073 0.0000 -0.0041 0.0000 0.0004 0.0000 0.0046 0.0000 0.0037 69. (1.97460) LP ( 2)Br 2 s( 1.55%)p63.28( 98.38%)d 0.04( 0.07%) 0.0000 0.0001 0.0001 0.1246 0.0044 -0.0039 -0.0002 0.0000 0.0000 0.0000 -0.4177 0.0006 0.0000 0.0000 0.5554 -0.0066 0.0000 0.0000 -0.7077 0.0015 0.0000 -0.0073 0.0000 -0.0076 0.0000 -0.0178 0.0000 -0.0093 0.0000 -0.0125 70. (1.73399) LP ( 3)Br 2 s( 11.72%)p 7.53( 88.25%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.3414 0.0239 -0.0072 -0.0006 -0.0003 0.0000 0.0000 0.0452 -0.0093 0.0000 0.0000 0.7216 -0.0140 0.0000 0.0000 0.5996 0.0030 0.0000 0.0031 0.0000 0.0083 0.0000 0.0150 0.0000 -0.0015 0.0000 -0.0020 71. (1.99077) LP ( 1)Br 3 s( 65.85%)p 0.52( 34.12%)d 0.00( 0.02%) 0.0000 -0.0001 0.0001 0.8115 0.0017 0.0003 0.0008 -0.0001 0.0000 0.0000 -0.3160 0.0000 0.0000 0.0002 0.3039 0.0049 0.0000 0.0000 0.3860 -0.0018 0.0000 0.0093 0.0000 0.0001 0.0000 -0.0042 0.0000 0.0091 0.0000 0.0068 72. (1.97644) LP ( 2)Br 3 s( 11.90%)p 7.39( 88.02%)d 0.01( 0.08%) 0.0000 -0.0001 0.0002 0.3450 -0.0033 -0.0003 0.0005 0.0000 0.0000 0.0000 -0.2408 -0.0009 0.0000 0.0002 -0.0198 -0.0020 0.0000 0.0000 -0.9065 0.0037 0.0001 0.0129 0.0000 -0.0058 0.0000 0.0203 0.0001 -0.0098 0.0000 -0.0098 73. (1.92471) LP ( 3)Br 3 s( 4.56%)p20.90( 95.37%)d 0.01( 0.06%) 0.0000 -0.0002 0.0005 0.2136 -0.0023 -0.0031 0.0007 0.0001 0.0000 -0.0001 0.8325 -0.0002 0.0001 0.0003 0.4877 -0.0070 0.0000 0.0000 -0.1511 0.0014 0.0003 -0.0202 -0.0001 0.0087 -0.0001 -0.0092 -0.0001 0.0067 0.0001 0.0017 74. (1.98822) LP ( 1)Br 4 s( 78.12%)p 0.28( 21.88%)d 0.00( 0.00%) 0.0000 -0.0002 0.0002 0.8839 0.0011 -0.0009 0.0011 0.0000 0.0000 0.0002 0.4633 0.0009 0.0000 0.0000 -0.0405 0.0000 0.0000 0.0000 0.0495 -0.0002 0.0000 0.0007 0.0000 -0.0004 0.0000 -0.0001 -0.0001 -0.0037 0.0000 0.0026 75. (1.94816) LP ( 2)Br 4 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0082 0.0004 0.0005 0.0000 0.0000 0.0000 0.0000 0.0622 -0.0003 0.0000 0.0000 0.9943 -0.0036 0.0000 0.0000 0.0842 -0.0005 0.0002 -0.0193 0.0000 -0.0016 0.0000 0.0007 0.0000 -0.0022 0.0000 0.0001 76. (1.93930) LP ( 3)Br 4 s( 0.05%)p99.99( 99.91%)d 0.74( 0.04%) 0.0000 0.0000 0.0001 0.0225 -0.0025 -0.0026 -0.0004 0.0000 0.0000 0.0000 0.0703 0.0001 0.0000 0.0000 0.0796 0.0000 0.0000 0.0000 -0.9939 0.0050 0.0000 -0.0014 -0.0002 0.0193 0.0000 -0.0011 0.0000 -0.0026 0.0000 0.0008 77. (1.98876) LP ( 1)Br 5 s( 27.87%)p 2.57( 71.61%)d 0.02( 0.52%) 0.0000 -0.0001 -0.0001 0.5278 0.0110 0.0020 0.0007 0.0002 0.0000 -0.0002 -0.6989 0.0033 0.0000 0.0000 -0.0627 0.0035 0.0000 0.0002 0.4730 -0.0076 0.0000 0.0026 0.0001 0.0602 0.0000 -0.0082 0.0000 -0.0375 0.0000 0.0087 78. (0.02143) RY*( 1)Al 1 s( 1.22%)p41.54( 50.50%)d39.72( 48.29%) 0.0000 0.0000 -0.0180 0.1087 0.0029 0.0000 -0.0136 -0.1644 0.0000 -0.1839 -0.6550 0.0000 0.0542 0.1095 -0.6718 0.1680 0.0153 0.0270 -0.0487 79. (0.00994) RY*( 2)Al 1 s( 22.54%)p 1.54( 34.63%)d 1.90( 42.83%) 0.0000 0.0000 0.0437 0.4705 -0.0462 0.0000 -0.0168 -0.4969 0.0000 0.0343 0.1867 0.0000 0.0262 0.2497 0.1765 0.5052 0.3652 0.0104 0.0920 80. (0.00906) RY*( 3)Al 1 s( 1.01%)p23.74( 24.07%)d73.90( 74.92%) 0.0000 0.0000 0.0204 0.0985 -0.0038 0.0000 0.0055 0.2898 0.0000 0.0079 -0.0108 0.0000 0.1346 0.3719 0.1389 0.4718 -0.6470 -0.1644 -0.2484 81. (0.00553) RY*( 4)Al 1 s( 15.58%)p 3.66( 57.04%)d 1.76( 27.38%) 0.0000 0.0000 0.0500 0.3911 0.0192 0.0000 0.0419 0.7119 0.0000 0.0117 -0.2305 0.0000 0.0763 0.0531 0.1519 0.0219 0.4413 0.2295 -0.0532 82. (0.00118) RY*( 5)Al 1 s( 19.09%)p 1.23( 23.39%)d 3.01( 57.51%) 0.0000 0.0000 0.0145 0.4355 -0.0325 0.0000 0.0340 -0.0928 0.0000 0.0027 0.3078 0.0000 -0.0068 0.3597 -0.2590 -0.5593 -0.0899 0.0655 -0.4277 83. (0.00100) RY*( 6)Al 1 s( 0.83%)p55.22( 45.87%)d64.18( 53.30%) 0.0000 0.0000 0.0380 0.0648 -0.0516 0.0000 -0.0116 0.3151 0.0000 -0.0223 0.5779 0.0000 -0.0079 -0.1573 -0.6082 0.2639 0.0013 -0.0236 0.3048 84. (0.00021) RY*( 7)Al 1 s( 4.23%)p12.57( 53.20%)d10.06( 42.57%) 0.0000 0.0000 -0.0139 0.1950 -0.0641 0.0000 -0.0188 -0.0771 0.0000 0.0112 0.0416 0.0000 0.0617 -0.7211 -0.0102 0.2049 -0.0192 -0.0130 -0.6190 85. (0.00003) RY*( 8)Al 1 s( 98.76%)p 0.00( 0.45%)d 0.01( 0.78%) 86. (0.02064) RY*( 1)Br 2 s( 23.55%)p 1.87( 44.13%)d 1.37( 32.32%) 0.0000 0.0000 0.0000 -0.0023 0.4834 0.0427 -0.0037 0.0018 0.0000 0.0000 0.0081 -0.0754 0.0000 0.0000 -0.0142 -0.6306 0.0000 0.0000 -0.0061 -0.1940 0.0000 -0.0455 0.0000 0.1141 0.0000 -0.3862 0.0000 0.3848 0.0000 0.1043 87. (0.00368) RY*( 2)Br 2 s( 7.01%)p 2.36( 16.57%)d10.90( 76.42%) 0.0000 0.0000 0.0000 0.0035 0.2585 0.0495 0.0286 -0.0036 0.0000 0.0000 0.0133 -0.2692 0.0000 0.0000 -0.0106 0.2224 0.0000 0.0000 0.0123 -0.2081 0.0000 -0.4048 0.0000 -0.0360 0.0000 -0.4076 0.0000 -0.4361 0.0000 -0.4927 88. (0.00158) RY*( 3)Br 2 s( 1.89%)p13.47( 25.41%)d38.54( 72.70%) 0.0000 0.0000 0.0000 -0.0030 0.1320 -0.0347 0.0154 -0.0001 0.0000 0.0000 -0.0322 0.4554 0.0000 0.0000 -0.0071 0.1383 0.0000 0.0000 0.0148 -0.1624 0.0000 0.6393 0.0000 0.4042 0.0000 -0.2671 0.0000 -0.1776 0.0000 -0.2281 89. (0.00061) RY*( 4)Br 2 s( 42.06%)p 0.14( 5.76%)d 1.24( 52.18%) 0.0000 0.0000 0.0000 0.0038 0.6306 -0.1099 0.1036 -0.0042 0.0000 0.0000 0.0056 -0.0489 0.0000 0.0000 -0.0181 -0.0077 0.0000 0.0000 -0.0255 0.2328 0.0000 -0.0718 0.0000 0.3229 0.0000 0.4768 0.0000 -0.3701 0.0000 0.2192 90. (0.00020) RY*( 5)Br 2 s( 69.28%)p 0.22( 15.37%)d 0.22( 15.35%) 0.0000 0.0000 0.0000 0.0009 0.2891 0.7795 -0.0299 -0.0255 0.0000 0.0000 -0.0010 -0.0022 0.0000 0.0000 0.0028 0.1791 0.0000 0.0000 0.0014 0.3487 0.0000 0.2206 0.0000 -0.3090 0.0000 -0.0680 0.0000 0.0687 0.0000 -0.0001 91. (0.00011) RY*( 6)Br 2 s( 11.93%)p 1.06( 12.68%)d 6.32( 75.39%) 0.0000 0.0000 0.0000 -0.0027 0.2534 -0.2277 0.0565 0.0007 0.0000 0.0000 -0.0112 -0.2738 0.0000 0.0000 -0.0088 0.2217 0.0000 0.0000 -0.0079 -0.0493 0.0000 0.2129 0.0000 -0.0733 0.0000 0.3464 0.0000 0.5344 0.0000 -0.5456 92. (0.00005) RY*( 7)Br 2 s( 12.81%)p 3.18( 40.76%)d 3.63( 46.43%) 93. (0.00004) RY*( 8)Br 2 s( 3.81%)p11.79( 44.95%)d13.43( 51.23%) 94. (0.00003) RY*( 9)Br 2 s( 3.75%)p15.07( 56.59%)d10.56( 39.66%) 95. (0.00001) RY*(10)Br 2 s( 27.78%)p 1.30( 36.19%)d 1.30( 36.03%) 96. (0.00000) RY*(11)Br 2 s( 99.81%)p 0.00( 0.10%)d 0.00( 0.08%) 97. (0.00000) RY*(12)Br 2 s( 96.24%)p 0.02( 1.80%)d 0.02( 1.96%) 98. (0.02027) RY*( 1)Br 3 s( 0.54%)p34.34( 18.62%)d99.99( 80.84%) 0.0000 0.0000 0.0000 -0.0110 0.0358 0.0632 0.0051 0.0007 0.0000 0.0000 -0.0054 0.1847 0.0000 0.0000 0.0186 0.3181 0.0000 0.0000 0.0035 -0.2248 0.0000 -0.2654 0.0000 0.0228 0.0000 0.7630 0.0000 0.3931 0.0000 0.0275 99. (0.00366) RY*( 2)Br 3 s( 1.43%)p 9.58( 13.72%)d59.24( 84.84%) 0.0000 0.0000 0.0000 0.0102 -0.0500 0.1081 0.0052 0.0010 0.0000 0.0000 0.0035 -0.0323 0.0000 0.0000 -0.0349 0.3431 0.0000 0.0000 -0.0203 0.1298 0.0000 -0.1023 0.0000 0.0413 0.0000 -0.4515 0.0000 0.5670 0.0000 0.5576 100. (0.00116) RY*( 3)Br 3 s( 5.00%)p 2.93( 14.64%)d16.07( 80.36%) 0.0000 0.0000 0.0000 0.0134 0.2229 -0.0107 0.0055 0.0007 0.0000 0.0000 0.0429 -0.3426 0.0000 0.0000 -0.0344 0.1608 0.0000 0.0000 0.0088 0.0049 0.0000 0.8023 0.0000 -0.2845 0.0000 0.1893 0.0000 0.2075 0.0000 0.0102 101. (0.00031) RY*( 4)Br 3 s( 82.43%)p 0.11( 9.45%)d 0.10( 8.12%) 0.0000 0.0000 0.0000 -0.0030 0.8946 -0.1547 0.0051 0.0016 0.0000 0.0000 -0.0089 -0.0555 0.0000 0.0000 0.0096 0.1491 0.0000 0.0000 -0.0046 0.2626 0.0000 -0.2508 0.0000 0.0446 0.0000 -0.0258 0.0000 -0.1245 0.0000 0.0110 102. (0.00010) RY*( 5)Br 3 s( 1.77%)p 9.86( 17.49%)d45.50( 80.74%) 103. (0.00008) RY*( 6)Br 3 s( 12.86%)p 5.17( 66.42%)d 1.61( 20.72%) 104. (0.00005) RY*( 7)Br 3 s( 4.80%)p11.00( 52.76%)d 8.85( 42.45%) 105. (0.00002) RY*( 8)Br 3 s( 3.00%)p21.81( 65.37%)d10.55( 31.63%) 106. (0.00002) RY*( 9)Br 3 s( 82.50%)p 0.13( 11.01%)d 0.08( 6.49%) 107. (0.00000) RY*(10)Br 3 s( 99.85%)p 0.00( 0.11%)d 0.00( 0.05%) 108. (0.00000) RY*(11)Br 3 s( 99.37%)p 0.00( 0.40%)d 0.00( 0.23%) 109. (0.00001) RY*(12)Br 3 s( 6.50%)p 4.71( 30.61%)d 9.68( 62.89%) 110. (0.00284) RY*( 1)Br 4 s( 5.84%)p 8.26( 48.21%)d 7.87( 45.95%) 0.0000 0.0000 0.0000 0.0116 0.2192 -0.0979 -0.0239 -0.0010 0.0000 0.0000 -0.0282 0.6323 0.0000 0.0000 0.0007 0.0503 0.0000 0.0000 -0.0076 0.2811 0.0000 -0.0168 0.0000 -0.4379 0.0000 0.0479 0.0000 -0.4885 0.0000 0.1626 111. (0.00024) RY*( 2)Br 4 s( 0.18%)p54.63( 9.96%)d99.99( 89.86%) 0.0000 0.0000 0.0000 0.0017 0.0322 0.0087 0.0265 -0.0014 0.0000 0.0000 -0.0035 0.0758 0.0000 0.0000 0.0195 0.3013 0.0000 0.0000 0.0012 -0.0511 0.0000 0.9354 0.0000 0.0880 0.0000 0.0702 0.0000 0.0395 0.0000 0.0966 112. (0.00023) RY*( 3)Br 4 s( 47.32%)p 0.01( 0.68%)d 1.10( 51.99%) 0.0000 0.0000 0.0000 -0.0065 0.6011 0.3339 -0.0202 0.0018 0.0000 0.0000 0.0177 0.0750 0.0000 0.0000 -0.0001 0.0105 0.0000 0.0000 -0.0105 -0.0262 0.0000 -0.0142 0.0000 -0.3856 0.0000 0.0203 0.0000 0.6004 0.0000 -0.1008 113. (0.00009) RY*( 4)Br 4 s( 27.19%)p 0.67( 18.08%)d 2.01( 54.73%) 114. (0.00006) RY*( 5)Br 4 s( 7.16%)p10.19( 72.96%)d 2.78( 19.88%) 115. (0.00003) RY*( 6)Br 4 s( 0.31%)p99.99( 82.49%)d54.83( 17.19%) 116. (0.00000) RY*( 7)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.00%) 117. (0.00001) RY*( 8)Br 4 s( 82.86%)p 0.14( 11.51%)d 0.07( 5.63%) 118. (0.00001) RY*( 9)Br 4 s( 16.95%)p 2.09( 35.41%)d 2.81( 47.64%) 119. (0.00001) RY*(10)Br 4 s( 0.30%)p 6.05( 1.83%)d99.99( 97.86%) 120. (0.00000) RY*(11)Br 4 s( 98.32%)p 0.01( 0.67%)d 0.01( 1.02%) 121. (0.00001) RY*(12)Br 4 s( 13.59%)p 1.35( 18.38%)d 5.01( 68.03%) 122. (0.04415) RY*( 1)Br 5 s( 0.07%)p99.99( 28.11%)d99.99( 71.82%) 0.0000 0.0000 0.0000 -0.0149 0.0005 0.0209 0.0032 0.0011 0.0000 0.0000 -0.0086 0.1413 0.0000 0.0000 0.0069 0.5065 0.0000 0.0000 0.0014 -0.0667 0.0000 0.1340 0.0000 0.0632 0.0000 -0.7307 0.0000 0.3485 0.0000 0.2022 123. (0.02163) RY*( 2)Br 5 s( 1.64%)p 5.66( 9.31%)d54.15( 89.04%) 0.0000 0.0000 0.0000 -0.0263 0.1253 0.0054 -0.0040 0.0008 0.0000 0.0000 -0.0288 0.2243 0.0000 0.0000 0.0395 -0.1675 0.0000 0.0000 0.0307 0.1067 0.0000 -0.3679 0.0000 0.0922 0.0000 0.3044 0.0000 0.6693 0.0000 0.4538 124. (0.01322) RY*( 3)Br 5 s( 0.07%)p14.52( 0.99%)d99.99( 98.94%) 0.0000 0.0000 0.0000 -0.0003 0.0242 -0.0094 -0.0030 0.0003 0.0000 0.0000 0.0071 0.0093 0.0000 0.0000 -0.0748 0.0347 0.0000 0.0000 -0.0035 0.0542 0.0000 0.8843 0.0000 0.1676 0.0000 0.3374 0.0000 0.2284 0.0000 0.1157 125. (0.00393) RY*( 4)Br 5 s( 5.38%)p10.08( 54.22%)d 7.51( 40.40%) 0.0000 0.0000 0.0000 -0.0049 0.2085 -0.1009 -0.0102 -0.0005 0.0000 0.0000 -0.0377 0.2610 0.0000 0.0000 -0.0270 -0.2377 0.0000 0.0000 -0.0521 0.6424 0.0000 0.0329 0.0000 0.1868 0.0000 -0.2203 0.0000 0.1721 0.0000 -0.5384 126. (0.00265) RY*( 5)Br 5 s( 2.01%)p 4.35( 8.72%)d44.50( 89.27%) 0.0000 0.0000 0.0000 -0.0485 0.1256 0.0421 0.0110 -0.0058 0.0000 0.0000 -0.0720 0.2622 0.0000 0.0000 -0.0104 0.0126 0.0000 0.0000 0.0731 -0.0876 0.0000 0.1218 0.0000 -0.8907 0.0000 0.0552 0.0000 0.2003 0.0000 -0.2036 127. (0.00126) RY*( 6)Br 5 s( 2.77%)p19.48( 53.90%)d15.66( 43.34%) 0.0000 0.0000 0.0000 0.0088 0.1643 0.0177 -0.0163 -0.0060 0.0000 0.0000 0.0295 -0.2585 0.0000 0.0000 -0.0324 -0.6815 0.0000 0.0000 0.0341 0.0677 0.0000 0.1849 0.0000 -0.1823 0.0000 -0.4343 0.0000 -0.0798 0.0000 0.4134 128. (0.00024) RY*( 7)Br 5 s( 61.47%)p 0.50( 30.45%)d 0.13( 8.08%) 0.0000 0.0000 0.0000 0.0029 0.7802 -0.0096 0.0724 -0.0268 0.0000 0.0000 0.0146 0.1175 0.0000 0.0000 0.0085 -0.0656 0.0000 0.0000 -0.0352 -0.5337 0.0000 0.0032 0.0000 0.2260 0.0000 -0.0117 0.0000 -0.0229 0.0000 -0.1704 129. (0.00018) RY*( 8)Br 5 s( 23.69%)p 1.67( 39.48%)d 1.55( 36.83%) 0.0000 0.0000 0.0000 0.0181 0.4791 -0.0764 -0.0353 -0.0001 0.0000 0.0000 0.0547 0.0608 0.0000 0.0000 -0.0026 0.3852 0.0000 0.0000 0.0346 0.4884 0.0000 -0.0270 0.0000 -0.1438 0.0000 0.1272 0.0000 -0.4134 0.0000 0.3997 130. (0.00005) RY*( 9)Br 5 s( 82.09%)p 0.17( 13.79%)d 0.05( 4.12%) 131. (0.00002) RY*(10)Br 5 s( 22.39%)p 2.84( 63.60%)d 0.63( 14.01%) 132. (0.00000) RY*(11)Br 5 s( 99.00%)p 0.01( 0.55%)d 0.00( 0.45%) 133. (0.00000) RY*(12)Br 5 s( 99.77%)p 0.00( 0.18%)d 0.00( 0.05%) 134. (0.18576) BD*( 1)Al 1 -Br 2 ( 91.15%) 0.9547*Al 1 s( 13.21%)p 4.55( 60.09%)d 2.02( 26.70%) 0.0000 0.0002 0.3383 -0.1278 -0.0365 0.0001 -0.0802 0.0807 -0.0001 -0.7255 0.0812 0.0000 -0.2183 0.0858 0.0708 0.0093 0.2191 -0.4274 -0.1769 ( 8.85%) -0.2975*Br 2 s( 12.61%)p 6.92( 87.26%)d 0.01( 0.13%) 0.0000 0.0000 0.0000 0.3550 -0.0069 -0.0042 -0.0001 0.0001 0.0000 0.0000 0.8523 0.0136 0.0000 0.0001 0.0879 0.0074 0.0000 0.0000 -0.3716 -0.0054 0.0000 0.0327 0.0000 0.0036 0.0000 -0.0082 0.0000 0.0007 0.0000 -0.0124 135. (0.19903) BD*( 1)Al 1 -Br 3 ( 84.72%) 0.9204*Al 1 s( 26.60%)p 1.83( 48.76%)d 0.93( 24.64%) 0.0000 0.0001 -0.5151 -0.0119 0.0228 -0.0002 -0.0098 -0.0427 -0.0002 -0.6247 0.1294 0.0000 0.2800 -0.0155 0.1053 0.0198 -0.1006 0.4712 0.0525 ( 15.28%) -0.3909*Br 3 s( 17.64%)p 4.64( 81.90%)d 0.03( 0.46%) 0.0000 -0.0001 0.0001 -0.4199 -0.0008 -0.0023 0.0028 0.0000 0.0000 0.0000 -0.3832 -0.0135 0.0000 0.0002 0.8162 0.0000 0.0000 0.0000 -0.0760 0.0093 0.0000 0.0541 0.0000 -0.0032 0.0000 -0.0156 0.0000 0.0220 0.0000 0.0309 136. (0.11605) BD*( 1)Al 1 -Br 4 ( 86.64%) 0.9308*Al 1 s( 31.81%)p 1.27( 40.52%)d 0.87( 27.67%) 0.0000 0.0001 -0.4320 0.3625 -0.0088 0.0001 -0.6043 0.0627 0.0000 -0.0033 -0.0981 0.0000 -0.1075 -0.1223 0.0629 -0.1440 -0.0923 -0.4397 0.2239 ( 13.36%) -0.3655*Br 4 s( 21.80%)p 3.58( 78.06%)d 0.01( 0.13%) 0.0000 0.0000 0.0000 -0.4669 0.0042 -0.0031 0.0025 0.0000 0.0000 0.0000 0.8804 0.0158 0.0000 0.0000 -0.0552 -0.0010 0.0000 0.0000 0.0474 0.0030 0.0000 0.0038 0.0000 -0.0008 0.0000 -0.0001 0.0000 -0.0318 0.0000 0.0178 137. (0.06000) BD*( 1)Al 1 -Br 5 ( 84.91%) 0.9214*Al 1 s( 25.45%)p 2.81( 71.49%)d 0.12( 3.07%) 0.0000 0.0001 0.5026 -0.0406 0.0135 -0.0001 -0.5375 -0.0574 0.0000 -0.0025 0.0179 0.0001 0.6491 -0.0326 0.0099 -0.0982 -0.0316 0.1239 0.0675 ( 15.09%) -0.3885*Br 5 s( 58.73%)p 0.68( 40.07%)d 0.02( 1.20%) 0.0000 0.0000 0.0000 0.7663 -0.0100 0.0006 -0.0006 -0.0001 0.0000 0.0000 0.6267 0.0224 0.0000 0.0000 0.0074 0.0002 0.0000 0.0000 0.0860 -0.0035 0.0000 -0.0092 0.0000 -0.0512 0.0000 0.0015 0.0000 0.0825 0.0000 -0.0495 138. (0.11709) BD*( 2)Al 1 -Br 5 ( 93.97%) 0.9694*Al 1 s( 6.26%)p10.09( 63.14%)d 4.89( 30.60%) 0.0000 -0.0002 0.0053 0.2496 -0.0153 0.0004 0.5759 -0.0336 0.0000 -0.1009 -0.0593 0.0001 0.5073 -0.1661 0.0541 -0.1749 -0.0627 -0.4496 0.2577 ( 6.03%) -0.2455*Br 5 s( 13.04%)p 6.58( 85.85%)d 0.08( 1.11%) 0.0000 -0.0001 -0.0001 -0.3611 0.0001 0.0034 -0.0003 0.0001 0.0000 0.0000 0.3252 -0.0089 0.0000 0.0000 -0.1056 0.0008 0.0000 0.0001 0.8611 0.0014 0.0000 -0.0112 0.0000 0.0774 0.0000 -0.0096 0.0000 0.0042 0.0000 -0.0696 139. (0.27796) BD*( 3)Al 1 -Br 5 ( 90.33%) 0.9504*Al 1 s( 33.41%)p 0.80( 26.86%)d 1.19( 39.73%) 0.0000 -0.0003 -0.4171 -0.3990 -0.0307 -0.0001 -0.0627 0.0662 0.0003 0.1932 0.1106 0.0002 0.3902 0.2420 -0.1171 0.0811 0.4154 -0.3099 -0.3292 ( 9.67%) -0.3109*Br 5 s( 0.01%)p99.99( 99.16%)d60.92( 0.83%) 0.0000 0.0000 -0.0001 -0.0101 0.0049 0.0012 -0.0030 0.0001 0.0000 0.0000 -0.0133 -0.0095 -0.0001 0.0004 0.9878 -0.0210 0.0000 0.0001 0.1207 0.0251 0.0001 0.0879 0.0000 0.0086 0.0000 -0.0023 0.0000 -0.0113 0.0000 -0.0183 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 ======================================================================================== 1. BD ( 1)Al 1 -Br 2 93.0 236.3 101.6 270.1 34.6 113.4 6.3 55.3 2. BD ( 1)Al 1 -Br 3 92.4 116.0 118.0 83.9 39.9 85.8 295.9 1.8 3. BD ( 1)Al 1 -Br 4 84.6 356.1 67.4 10.6 22.2 93.2 176.4 2.2 4. BD ( 1)Al 1 -Br 5 63.4 180.0 44.0 178.5 19.4 82.8 0.7 33.9 5. BD ( 2)Al 1 -Br 5 63.4 180.0 58.9 343.5 120.2 158.9 161.7 83.6 6. BD ( 3)Al 1 -Br 5 63.4 180.0 154.3 269.4 113.5 98.6 271.4 85.0 68. LP ( 1)Br 2 -- -- 88.0 232.6 -- -- -- -- 69. LP ( 2)Br 2 -- -- 135.7 127.2 -- -- -- -- 70. LP ( 3)Br 2 -- -- 49.6 87.1 -- -- -- -- 71. LP ( 1)Br 3 -- -- 49.0 135.6 -- -- -- -- 72. LP ( 2)Br 3 -- -- 165.0 185.1 -- -- -- -- 73. LP ( 3)Br 3 -- -- 98.9 30.0 -- -- -- -- 75. LP ( 2)Br 4 -- -- 85.2 86.4 -- -- -- -- 76. LP ( 3)Br 4 -- -- 173.9 48.5 -- -- -- -- 77. LP ( 1)Br 5 -- -- 56.3 184.9 -- -- -- -- 134. BD*( 1)Al 1 -Br 2 93.0 236.3 101.6 270.1 34.6 113.4 6.3 55.3 135. BD*( 1)Al 1 -Br 3 92.4 116.0 118.0 83.9 39.9 85.8 295.9 1.8 136. BD*( 1)Al 1 -Br 4 84.6 356.1 67.4 10.6 22.2 93.2 176.4 2.2 138. BD*( 2)Al 1 -Br 5 63.4 180.0 58.9 343.5 120.2 158.9 161.7 83.6 139. BD*( 3)Al 1 -Br 5 63.4 180.0 154.3 269.4 113.5 98.6 271.4 85.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.68 1.09 0.025 1. BD ( 1)Al 1 -Br 2 /122. RY*( 1)Br 5 0.60 0.89 0.021 1. BD ( 1)Al 1 -Br 2 /124. RY*( 3)Br 5 0.53 0.89 0.020 1. BD ( 1)Al 1 -Br 2 /135. BD*( 1)Al 1 -Br 3 4.33 0.62 0.048 1. BD ( 1)Al 1 -Br 2 /136. BD*( 1)Al 1 -Br 4 2.05 0.68 0.034 1. BD ( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 5 5.49 0.66 0.054 1. BD ( 1)Al 1 -Br 2 /138. BD*( 2)Al 1 -Br 5 3.01 0.72 0.042 1. BD ( 1)Al 1 -Br 2 /139. BD*( 3)Al 1 -Br 5 14.60 0.62 0.090 2. BD ( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 2.85 0.95 0.048 2. BD ( 1)Al 1 -Br 3 / 79. RY*( 2)Al 1 1.42 1.13 0.037 2. BD ( 1)Al 1 -Br 3 / 92. RY*( 7)Br 2 0.51 3.25 0.037 2. BD ( 1)Al 1 -Br 3 /122. RY*( 1)Br 5 1.26 0.92 0.031 2. BD ( 1)Al 1 -Br 3 /123. RY*( 2)Br 5 7.01 0.99 0.076 2. BD ( 1)Al 1 -Br 3 /134. BD*( 1)Al 1 -Br 2 9.93 0.64 0.073 2. BD ( 1)Al 1 -Br 3 /135. BD*( 1)Al 1 -Br 3 5.34 0.65 0.054 2. BD ( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 4 8.20 0.71 0.068 2. BD ( 1)Al 1 -Br 3 /137. BD*( 1)Al 1 -Br 5 10.42 0.69 0.077 2. BD ( 1)Al 1 -Br 3 /138. BD*( 2)Al 1 -Br 5 12.47 0.76 0.087 2. BD ( 1)Al 1 -Br 3 /139. BD*( 3)Al 1 -Br 5 19.79 0.66 0.106 3. BD ( 1)Al 1 -Br 4 / 81. RY*( 4)Al 1 0.87 0.86 0.025 3. BD ( 1)Al 1 -Br 4 / 84. RY*( 7)Al 1 0.59 0.90 0.021 3. BD ( 1)Al 1 -Br 4 / 87. RY*( 2)Br 2 0.75 1.58 0.032 3. BD ( 1)Al 1 -Br 4 / 89. RY*( 4)Br 2 1.46 4.69 0.076 3. BD ( 1)Al 1 -Br 4 / 91. RY*( 6)Br 2 0.78 2.11 0.037 3. BD ( 1)Al 1 -Br 4 / 92. RY*( 7)Br 2 1.27 3.31 0.060 3. BD ( 1)Al 1 -Br 4 / 93. RY*( 8)Br 2 0.57 2.34 0.033 3. BD ( 1)Al 1 -Br 4 / 96. RY*( 11)Br 2 0.73 24.35 0.123 3. BD ( 1)Al 1 -Br 4 / 97. RY*( 12)Br 2 1.44 51.02 0.250 3. BD ( 1)Al 1 -Br 4 /129. RY*( 8)Br 5 0.63 1.26 0.026 3. BD ( 1)Al 1 -Br 4 /134. BD*( 1)Al 1 -Br 2 5.20 0.70 0.055 3. BD ( 1)Al 1 -Br 4 /135. BD*( 1)Al 1 -Br 3 14.78 0.71 0.093 3. BD ( 1)Al 1 -Br 4 /136. BD*( 1)Al 1 -Br 4 2.59 0.78 0.040 3. BD ( 1)Al 1 -Br 4 /137. BD*( 1)Al 1 -Br 5 0.73 0.75 0.021 3. BD ( 1)Al 1 -Br 4 /138. BD*( 2)Al 1 -Br 5 44.72 0.82 0.171 3. BD ( 1)Al 1 -Br 4 /139. BD*( 3)Al 1 -Br 5 9.35 0.72 0.076 4. BD ( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 1.06 2.00 0.041 4. BD ( 1)Al 1 -Br 5 /126. RY*( 5)Br 5 0.74 1.87 0.033 4. BD ( 1)Al 1 -Br 5 /134. BD*( 1)Al 1 -Br 2 7.81 1.52 0.102 4. BD ( 1)Al 1 -Br 5 /135. BD*( 1)Al 1 -Br 3 3.95 1.53 0.073 5. BD ( 2)Al 1 -Br 5 / 79. RY*( 2)Al 1 0.82 1.22 0.028 5. BD ( 2)Al 1 -Br 5 / 81. RY*( 4)Al 1 0.78 0.89 0.024 5. BD ( 2)Al 1 -Br 5 / 86. RY*( 1)Br 2 0.64 1.17 0.024 5. BD ( 2)Al 1 -Br 5 / 87. RY*( 2)Br 2 2.45 1.61 0.057 5. BD ( 2)Al 1 -Br 5 / 89. RY*( 4)Br 2 0.85 4.72 0.057 5. BD ( 2)Al 1 -Br 5 / 92. RY*( 7)Br 2 0.64 3.34 0.042 5. BD ( 2)Al 1 -Br 5 / 96. RY*( 11)Br 2 0.54 24.38 0.104 5. BD ( 2)Al 1 -Br 5 / 97. RY*( 12)Br 2 1.02 51.05 0.205 5. BD ( 2)Al 1 -Br 5 / 98. RY*( 1)Br 3 0.57 1.09 0.022 5. BD ( 2)Al 1 -Br 5 / 99. RY*( 2)Br 3 0.66 1.07 0.024 5. BD ( 2)Al 1 -Br 5 /134. BD*( 1)Al 1 -Br 2 5.46 0.74 0.059 5. BD ( 2)Al 1 -Br 5 /135. BD*( 1)Al 1 -Br 3 3.75 0.74 0.049 5. BD ( 2)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 4 10.80 0.81 0.085 5. BD ( 2)Al 1 -Br 5 /139. BD*( 3)Al 1 -Br 5 1.33 0.75 0.030 6. BD ( 3)Al 1 -Br 5 / 80. RY*( 3)Al 1 0.53 0.84 0.020 6. BD ( 3)Al 1 -Br 5 / 84. RY*( 7)Al 1 0.87 0.70 0.023 6. BD ( 3)Al 1 -Br 5 / 86. RY*( 1)Br 2 10.90 0.94 0.096 6. BD ( 3)Al 1 -Br 5 / 88. RY*( 3)Br 2 2.20 1.45 0.054 6. BD ( 3)Al 1 -Br 5 / 89. RY*( 4)Br 2 0.72 4.49 0.054 6. BD ( 3)Al 1 -Br 5 / 90. RY*( 5)Br 2 0.87 1.03 0.028 6. BD ( 3)Al 1 -Br 5 / 91. RY*( 6)Br 2 1.92 1.90 0.057 6. BD ( 3)Al 1 -Br 5 / 92. RY*( 7)Br 2 1.36 3.11 0.062 6. BD ( 3)Al 1 -Br 5 / 93. RY*( 8)Br 2 0.52 2.13 0.032 6. BD ( 3)Al 1 -Br 5 / 96. RY*( 11)Br 2 0.54 24.14 0.108 6. BD ( 3)Al 1 -Br 5 / 97. RY*( 12)Br 2 1.19 50.82 0.234 6. BD ( 3)Al 1 -Br 5 / 98. RY*( 1)Br 3 6.43 0.86 0.070 6. BD ( 3)Al 1 -Br 5 /122. RY*( 1)Br 5 1.37 0.78 0.031 6. BD ( 3)Al 1 -Br 5 /126. RY*( 5)Br 5 0.51 0.85 0.020 6. BD ( 3)Al 1 -Br 5 /132. RY*( 11)Br 5 0.64 54.45 0.177 6. BD ( 3)Al 1 -Br 5 /134. BD*( 1)Al 1 -Br 2 38.20 0.50 0.125 6. BD ( 3)Al 1 -Br 5 /135. BD*( 1)Al 1 -Br 3 3.72 0.51 0.039 6. BD ( 3)Al 1 -Br 5 /138. BD*( 2)Al 1 -Br 5 0.75 0.61 0.020 6. BD ( 3)Al 1 -Br 5 /139. BD*( 3)Al 1 -Br 5 33.56 0.51 0.118 8. CR ( 2)Al 1 /126. RY*( 5)Br 5 0.68 5.36 0.054 8. CR ( 2)Al 1 /134. BD*( 1)Al 1 -Br 2 1.29 5.01 0.075 8. CR ( 2)Al 1 /135. BD*( 1)Al 1 -Br 3 1.75 5.01 0.088 8. CR ( 2)Al 1 /136. BD*( 1)Al 1 -Br 4 2.41 5.08 0.102 8. CR ( 2)Al 1 /137. BD*( 1)Al 1 -Br 5 1.76 5.05 0.085 8. CR ( 2)Al 1 /139. BD*( 3)Al 1 -Br 5 1.94 5.02 0.095 9. CR ( 3)Al 1 /137. BD*( 1)Al 1 -Br 5 1.50 2.96 0.060 13. CR ( 2)Br 2 / 78. RY*( 1)Al 1 2.07 65.63 0.331 13. CR ( 2)Br 2 / 86. RY*( 1)Br 2 0.58 65.76 0.175 13. CR ( 2)Br 2 /137. BD*( 1)Al 1 -Br 5 2.10 65.37 0.335 13. CR ( 2)Br 2 /139. BD*( 3)Al 1 -Br 5 0.81 65.34 0.222 27. CR ( 2)Br 3 / 78. RY*( 1)Al 1 1.34 68.42 0.272 27. CR ( 2)Br 3 / 79. RY*( 2)Al 1 0.80 68.60 0.209 27. CR ( 2)Br 3 /134. BD*( 1)Al 1 -Br 2 1.21 68.12 0.269 27. CR ( 2)Br 3 /137. BD*( 1)Al 1 -Br 5 1.37 68.16 0.277 27. CR ( 2)Br 3 /138. BD*( 2)Al 1 -Br 5 0.50 68.23 0.171 27. CR ( 2)Br 3 /139. BD*( 3)Al 1 -Br 5 0.52 68.13 0.181 28. CR ( 3)Br 3 /134. BD*( 1)Al 1 -Br 2 1.53 8.52 0.107 28. CR ( 3)Br 3 /137. BD*( 1)Al 1 -Br 5 1.40 8.57 0.099 28. CR ( 3)Br 3 /138. BD*( 2)Al 1 -Br 5 0.97 8.63 0.084 41. CR ( 2)Br 4 / 81. RY*( 4)Al 1 1.33 64.33 0.262 41. CR ( 2)Br 4 /135. BD*( 1)Al 1 -Br 3 0.58 64.18 0.181 41. CR ( 2)Br 4 /137. BD*( 1)Al 1 -Br 5 0.52 64.22 0.165 41. CR ( 2)Br 4 /138. BD*( 2)Al 1 -Br 5 4.64 64.28 0.502 41. CR ( 2)Br 4 /139. BD*( 3)Al 1 -Br 5 0.55 64.18 0.180 55. CR ( 2)Br 5 / 79. RY*( 2)Al 1 2.15 67.13 0.340 55. CR ( 2)Br 5 / 82. RY*( 5)Al 1 0.70 66.90 0.193 55. CR ( 2)Br 5 /134. BD*( 1)Al 1 -Br 2 0.93 66.65 0.233 55. CR ( 2)Br 5 /135. BD*( 1)Al 1 -Br 3 0.64 66.65 0.195 55. CR ( 2)Br 5 /136. BD*( 1)Al 1 -Br 4 0.56 66.72 0.178 56. CR ( 3)Br 5 / 79. RY*( 2)Al 1 1.59 10.25 0.114 56. CR ( 3)Br 5 /123. RY*( 2)Br 5 0.57 10.12 0.068 56. CR ( 3)Br 5 /126. RY*( 5)Br 5 2.19 10.12 0.133 56. CR ( 3)Br 5 /134. BD*( 1)Al 1 -Br 2 2.92 9.77 0.158 56. CR ( 3)Br 5 /135. BD*( 1)Al 1 -Br 3 1.34 9.78 0.108 56. CR ( 3)Br 5 /136. BD*( 1)Al 1 -Br 4 2.96 9.84 0.157 57. CR ( 4)Br 5 / 79. RY*( 2)Al 1 0.54 57.03 0.157 57. CR ( 4)Br 5 /130. RY*( 9)Br 5 0.78 57.94 0.190 58. CR ( 5)Br 5 /137. BD*( 1)Al 1 -Br 5 1.39 6.80 0.088 60. CR ( 7)Br 5 /134. BD*( 1)Al 1 -Br 2 0.54 6.76 0.057 68. LP ( 1)Br 2 / 78. RY*( 1)Al 1 2.23 1.41 0.050 68. LP ( 1)Br 2 / 89. RY*( 4)Br 2 0.51 5.09 0.046 68. LP ( 1)Br 2 /135. BD*( 1)Al 1 -Br 3 1.50 1.11 0.038 68. LP ( 1)Br 2 /136. BD*( 1)Al 1 -Br 4 0.93 1.18 0.030 68. LP ( 1)Br 2 /137. BD*( 1)Al 1 -Br 5 6.33 1.15 0.077 68. LP ( 1)Br 2 /138. BD*( 2)Al 1 -Br 5 0.57 1.22 0.024 69. LP ( 2)Br 2 /122. RY*( 1)Br 5 2.11 0.76 0.036 69. LP ( 2)Br 2 /124. RY*( 3)Br 5 1.37 0.76 0.029 69. LP ( 2)Br 2 /134. BD*( 1)Al 1 -Br 2 1.17 0.48 0.022 69. LP ( 2)Br 2 /136. BD*( 1)Al 1 -Br 4 0.60 0.55 0.017 69. LP ( 2)Br 2 /137. BD*( 1)Al 1 -Br 5 0.51 0.53 0.015 69. LP ( 2)Br 2 /138. BD*( 2)Al 1 -Br 5 1.12 0.60 0.024 70. LP ( 3)Br 2 / 87. RY*( 2)Br 2 1.44 1.43 0.043 70. LP ( 3)Br 2 / 88. RY*( 3)Br 2 1.12 1.50 0.039 70. LP ( 3)Br 2 / 89. RY*( 4)Br 2 3.62 4.54 0.123 70. LP ( 3)Br 2 / 90. RY*( 5)Br 2 1.05 1.08 0.032 70. LP ( 3)Br 2 / 91. RY*( 6)Br 2 2.11 1.95 0.062 70. LP ( 3)Br 2 / 92. RY*( 7)Br 2 1.59 3.16 0.068 70. LP ( 3)Br 2 / 93. RY*( 8)Br 2 0.87 2.18 0.042 70. LP ( 3)Br 2 / 94. RY*( 9)Br 2 1.00 1.83 0.041 70. LP ( 3)Br 2 / 96. RY*( 11)Br 2 1.41 24.19 0.177 70. LP ( 3)Br 2 / 97. RY*( 12)Br 2 2.62 50.87 0.350 70. LP ( 3)Br 2 /122. RY*( 1)Br 5 13.49 0.83 0.100 70. LP ( 3)Br 2 /123. RY*( 2)Br 5 2.46 0.90 0.045 70. LP ( 3)Br 2 /134. BD*( 1)Al 1 -Br 2 13.37 0.55 0.078 70. LP ( 3)Br 2 /135. BD*( 1)Al 1 -Br 3 1.19 0.56 0.023 70. LP ( 3)Br 2 /137. BD*( 1)Al 1 -Br 5 3.30 0.60 0.042 70. LP ( 3)Br 2 /139. BD*( 3)Al 1 -Br 5 8.43 0.56 0.062 71. LP ( 1)Br 3 / 78. RY*( 1)Al 1 1.62 1.28 0.041 71. LP ( 1)Br 3 /134. BD*( 1)Al 1 -Br 2 3.84 0.98 0.057 71. LP ( 1)Br 3 /137. BD*( 1)Al 1 -Br 5 5.45 1.02 0.067 71. LP ( 1)Br 3 /138. BD*( 2)Al 1 -Br 5 1.11 1.09 0.032 71. LP ( 1)Br 3 /139. BD*( 3)Al 1 -Br 5 0.63 0.99 0.024 72. LP ( 2)Br 3 /134. BD*( 1)Al 1 -Br 2 0.84 0.55 0.020 72. LP ( 2)Br 3 /137. BD*( 1)Al 1 -Br 5 1.24 0.59 0.024 72. LP ( 2)Br 3 /138. BD*( 2)Al 1 -Br 5 3.55 0.66 0.044 72. LP ( 2)Br 3 /139. BD*( 3)Al 1 -Br 5 0.84 0.56 0.021 73. LP ( 3)Br 3 /122. RY*( 1)Br 5 0.62 0.76 0.020 73. LP ( 3)Br 3 /123. RY*( 2)Br 5 1.47 0.83 0.032 73. LP ( 3)Br 3 /124. RY*( 3)Br 5 0.71 0.76 0.021 73. LP ( 3)Br 3 /134. BD*( 1)Al 1 -Br 2 3.87 0.48 0.040 73. LP ( 3)Br 3 /135. BD*( 1)Al 1 -Br 3 2.50 0.49 0.032 73. LP ( 3)Br 3 /136. BD*( 1)Al 1 -Br 4 0.87 0.56 0.020 73. LP ( 3)Br 3 /139. BD*( 3)Al 1 -Br 5 1.58 0.50 0.026 74. LP ( 1)Br 4 / 81. RY*( 4)Al 1 0.75 1.25 0.027 74. LP ( 1)Br 4 /137. BD*( 1)Al 1 -Br 5 3.18 1.14 0.054 74. LP ( 1)Br 4 /138. BD*( 2)Al 1 -Br 5 10.71 1.20 0.104 74. LP ( 1)Br 4 /139. BD*( 3)Al 1 -Br 5 0.74 1.10 0.027 75. LP ( 2)Br 4 / 78. RY*( 1)Al 1 0.70 0.77 0.021 75. LP ( 2)Br 4 /134. BD*( 1)Al 1 -Br 2 4.49 0.47 0.042 75. LP ( 2)Br 4 /135. BD*( 1)Al 1 -Br 3 2.62 0.48 0.033 76. LP ( 3)Br 4 /135. BD*( 1)Al 1 -Br 3 0.62 0.48 0.016 76. LP ( 3)Br 4 /137. BD*( 1)Al 1 -Br 5 5.00 0.52 0.045 76. LP ( 3)Br 4 /138. BD*( 2)Al 1 -Br 5 0.53 0.58 0.016 76. LP ( 3)Br 4 /139. BD*( 3)Al 1 -Br 5 0.86 0.48 0.019 77. LP ( 1)Br 5 / 78. RY*( 1)Al 1 0.76 1.24 0.027 77. LP ( 1)Br 5 / 79. RY*( 2)Al 1 3.61 1.41 0.064 77. LP ( 1)Br 5 / 81. RY*( 4)Al 1 0.72 1.09 0.025 77. LP ( 1)Br 5 /134. BD*( 1)Al 1 -Br 2 1.07 0.93 0.030 77. LP ( 1)Br 5 /136. BD*( 1)Al 1 -Br 4 5.90 1.00 0.071 77. LP ( 1)Br 5 /138. BD*( 2)Al 1 -Br 5 0.72 1.05 0.025 134. BD*( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 2.61 0.30 0.078 134. BD*( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.69 0.48 0.052 134. BD*( 1)Al 1 -Br 2 / 84. RY*( 7)Al 1 0.57 0.20 0.031 134. BD*( 1)Al 1 -Br 2 / 88. RY*( 3)Br 2 3.30 0.95 0.163 134. BD*( 1)Al 1 -Br 2 / 89. RY*( 4)Br 2 0.64 3.99 0.148 134. BD*( 1)Al 1 -Br 2 / 90. RY*( 5)Br 2 2.05 0.53 0.096 134. BD*( 1)Al 1 -Br 2 / 91. RY*( 6)Br 2 2.06 1.40 0.157 134. BD*( 1)Al 1 -Br 2 / 92. RY*( 7)Br 2 1.04 2.61 0.152 134. BD*( 1)Al 1 -Br 2 / 96. RY*( 11)Br 2 0.64 23.64 0.361 134. BD*( 1)Al 1 -Br 2 / 97. RY*( 12)Br 2 1.19 50.32 0.716 134. BD*( 1)Al 1 -Br 2 /102. RY*( 5)Br 3 0.61 0.48 0.050 134. BD*( 1)Al 1 -Br 2 /136. BD*( 1)Al 1 -Br 4 16.89 0.07 0.080 134. BD*( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 5 2.96 0.04 0.029 134. BD*( 1)Al 1 -Br 2 /138. BD*( 2)Al 1 -Br 5 2.73 0.11 0.040 134. BD*( 1)Al 1 -Br 2 /139. BD*( 3)Al 1 -Br 5 746.45 0.01 0.174 135. BD*( 1)Al 1 -Br 3 / 78. RY*( 1)Al 1 8.07 0.30 0.132 135. BD*( 1)Al 1 -Br 3 / 81. RY*( 4)Al 1 4.13 0.15 0.069 135. BD*( 1)Al 1 -Br 3 / 97. RY*( 12)Br 2 0.55 50.31 0.471 135. BD*( 1)Al 1 -Br 3 / 98. RY*( 1)Br 3 0.95 0.35 0.049 135. BD*( 1)Al 1 -Br 3 /100. RY*( 3)Br 3 3.63 0.36 0.102 135. BD*( 1)Al 1 -Br 3 /102. RY*( 5)Br 3 0.80 0.47 0.055 135. BD*( 1)Al 1 -Br 3 /110. RY*( 1)Br 4 0.61 0.37 0.043 135. BD*( 1)Al 1 -Br 3 /123. RY*( 2)Br 5 0.55 0.34 0.037 135. BD*( 1)Al 1 -Br 3 /124. RY*( 3)Br 5 1.54 0.27 0.056 135. BD*( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 4 70.58 0.07 0.153 135. BD*( 1)Al 1 -Br 3 /137. BD*( 1)Al 1 -Br 5 4.76 0.04 0.033 135. BD*( 1)Al 1 -Br 3 /138. BD*( 2)Al 1 -Br 5 19.74 0.11 0.103 136. BD*( 1)Al 1 -Br 4 / 81. RY*( 4)Al 1 3.89 0.08 0.066 136. BD*( 1)Al 1 -Br 4 / 84. RY*( 7)Al 1 4.03 0.13 0.084 136. BD*( 1)Al 1 -Br 4 / 87. RY*( 2)Br 2 0.55 0.81 0.077 136. BD*( 1)Al 1 -Br 4 / 89. RY*( 4)Br 2 0.82 3.91 0.210 136. BD*( 1)Al 1 -Br 4 / 91. RY*( 6)Br 2 0.57 1.33 0.102 136. BD*( 1)Al 1 -Br 4 / 92. RY*( 7)Br 2 0.74 2.54 0.161 136. BD*( 1)Al 1 -Br 4 / 97. RY*( 12)Br 2 0.65 50.25 0.672 136. BD*( 1)Al 1 -Br 4 /110. RY*( 1)Br 4 4.83 0.31 0.141 136. BD*( 1)Al 1 -Br 4 /112. RY*( 3)Br 4 0.94 0.49 0.079 136. BD*( 1)Al 1 -Br 4 /126. RY*( 5)Br 5 1.12 0.28 0.065 136. BD*( 1)Al 1 -Br 4 /129. RY*( 8)Br 5 0.73 0.48 0.069 136. BD*( 1)Al 1 -Br 4 /138. BD*( 2)Al 1 -Br 5 105.96 0.04 0.172 138. BD*( 2)Al 1 -Br 5 / 79. RY*( 2)Al 1 3.35 0.37 0.125 138. BD*( 2)Al 1 -Br 5 / 80. RY*( 3)Al 1 0.61 0.23 0.042 138. BD*( 2)Al 1 -Br 5 / 81. RY*( 4)Al 1 54.79 0.04 0.177 138. BD*( 2)Al 1 -Br 5 / 82. RY*( 5)Al 1 1.25 0.14 0.049 138. BD*( 2)Al 1 -Br 5 / 84. RY*( 7)Al 1 7.52 0.09 0.095 138. BD*( 2)Al 1 -Br 5 / 87. RY*( 2)Br 2 0.80 0.76 0.090 138. BD*( 2)Al 1 -Br 5 / 88. RY*( 3)Br 2 0.91 0.84 0.101 138. BD*( 2)Al 1 -Br 5 / 89. RY*( 4)Br 2 0.89 3.87 0.216 138. BD*( 2)Al 1 -Br 5 / 90. RY*( 5)Br 2 0.59 0.42 0.058 138. BD*( 2)Al 1 -Br 5 / 92. RY*( 7)Br 2 1.14 2.50 0.196 138. BD*( 2)Al 1 -Br 5 / 97. RY*( 12)Br 2 0.89 50.21 0.780 138. BD*( 2)Al 1 -Br 5 /110. RY*( 1)Br 4 0.61 0.27 0.047 138. BD*( 2)Al 1 -Br 5 /122. RY*( 1)Br 5 1.62 0.17 0.052 138. BD*( 2)Al 1 -Br 5 /123. RY*( 2)Br 5 0.57 0.24 0.039 138. BD*( 2)Al 1 -Br 5 /125. RY*( 4)Br 5 4.65 0.24 0.121 138. BD*( 2)Al 1 -Br 5 /126. RY*( 5)Br 5 5.41 0.24 0.131 138. BD*( 2)Al 1 -Br 5 /127. RY*( 6)Br 5 0.80 0.44 0.069 138. BD*( 2)Al 1 -Br 5 /129. RY*( 8)Br 5 1.43 0.44 0.093 139. BD*( 3)Al 1 -Br 5 / 78. RY*( 1)Al 1 2.57 0.29 0.063 139. BD*( 3)Al 1 -Br 5 / 79. RY*( 2)Al 1 0.89 0.47 0.048 139. BD*( 3)Al 1 -Br 5 / 80. RY*( 3)Al 1 0.79 0.33 0.038 139. BD*( 3)Al 1 -Br 5 / 81. RY*( 4)Al 1 1.29 0.14 0.032 139. BD*( 3)Al 1 -Br 5 / 83. RY*( 6)Al 1 5.09 0.25 0.086 139. BD*( 3)Al 1 -Br 5 / 84. RY*( 7)Al 1 4.75 0.19 0.071 139. BD*( 3)Al 1 -Br 5 / 87. RY*( 2)Br 2 2.60 0.87 0.113 139. BD*( 3)Al 1 -Br 5 / 88. RY*( 3)Br 2 2.18 0.94 0.108 139. BD*( 3)Al 1 -Br 5 / 89. RY*( 4)Br 2 4.01 3.97 0.302 139. BD*( 3)Al 1 -Br 5 / 90. RY*( 5)Br 2 3.29 0.52 0.099 139. BD*( 3)Al 1 -Br 5 / 91. RY*( 6)Br 2 3.71 1.39 0.172 139. BD*( 3)Al 1 -Br 5 / 92. RY*( 7)Br 2 2.70 2.60 0.201 139. BD*( 3)Al 1 -Br 5 / 93. RY*( 8)Br 2 1.36 1.62 0.112 139. BD*( 3)Al 1 -Br 5 / 94. RY*( 9)Br 2 1.01 1.26 0.085 139. BD*( 3)Al 1 -Br 5 / 96. RY*( 11)Br 2 1.52 23.63 0.454 139. BD*( 3)Al 1 -Br 5 / 97. RY*( 12)Br 2 2.86 50.31 0.908 139. BD*( 3)Al 1 -Br 5 /100. RY*( 3)Br 3 0.67 0.36 0.037 139. BD*( 3)Al 1 -Br 5 /101. RY*( 4)Br 3 1.11 0.58 0.061 139. BD*( 3)Al 1 -Br 5 /102. RY*( 5)Br 3 2.23 0.47 0.077 139. BD*( 3)Al 1 -Br 5 /104. RY*( 7)Br 3 0.51 0.52 0.039 139. BD*( 3)Al 1 -Br 5 /123. RY*( 2)Br 5 2.05 0.34 0.061 139. BD*( 3)Al 1 -Br 5 /124. RY*( 3)Br 5 2.43 0.27 0.060 139. BD*( 3)Al 1 -Br 5 /126. RY*( 5)Br 5 2.26 0.34 0.066 139. BD*( 3)Al 1 -Br 5 /129. RY*( 8)Br 5 0.84 0.54 0.051 139. BD*( 3)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 4 6.51 0.06 0.039 139. BD*( 3)Al 1 -Br 5 /137. BD*( 1)Al 1 -Br 5 7.48 0.03 0.034 139. BD*( 3)Al 1 -Br 5 /138. BD*( 2)Al 1 -Br 5 3.32 0.10 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Al 1 -Br 2 1.92428 -0.27713 139(g),137(g),135(g),138(g) 136(g),79(g),122(v),124(v) 2. BD ( 1)Al 1 -Br 3 1.88145 -0.30901 139(g),138(g),137(g),134(g) 136(g),123(v),135(g),78(g) 79(g),122(v),92(v) 3. BD ( 1)Al 1 -Br 4 1.88099 -0.36952 138(g),135(g),139(g),134(g) 136(g),89(v),97(v),92(v) 81(g),91(v),87(v),96(v) 137(g),129(v),84(g),93(v) 4. BD ( 1)Al 1 -Br 5 1.98762 -1.18712 134(g),135(g),79(g),126(g) 5. BD ( 2)Al 1 -Br 5 1.96873 -0.40020 136(g),134(g),135(g),87(v) 139(g),97(v),89(v),79(g) 81(g),99(v),92(v),86(v) 98(v),96(v) 6. BD ( 3)Al 1 -Br 5 1.76600 -0.16650 134(g),139(g),86(v),98(v) 135(g),88(v),91(v),92(v) 122(g),97(v),90(v),84(g) 89(v),138(g),132(g),96(v) 80(g),93(v),126(g) 7. CR ( 1)Al 1 2.00000 -55.19996 8. CR ( 2)Al 1 1.99819 -4.67124 136(g),139(g),135(g),137(g) 134(g),126(v) 9. CR ( 3)Al 1 1.99892 -2.58111 137(g) 10. CR ( 4)Al 1 1.99983 -2.58083 11. CR ( 5)Al 1 1.99958 -2.58059 12. CR ( 1)Br 2 2.00000 -476.41583 13. CR ( 2)Br 2 1.99990 -64.99106 137(v),78(v),139(v),86(g) 14. CR ( 3)Br 2 1.99981 -10.93201 15. CR ( 4)Br 2 2.00000 -55.23625 16. CR ( 5)Br 2 1.99996 -7.30038 17. CR ( 6)Br 2 1.99999 -55.23583 18. CR ( 7)Br 2 1.99990 -7.30049 19. CR ( 8)Br 2 2.00000 -55.23629 20. CR ( 9)Br 2 1.99998 -7.30087 21. CR ( 10)Br 2 1.99996 -2.45986 22. CR ( 11)Br 2 2.00000 -2.45924 23. CR ( 12)Br 2 1.99996 -2.46014 24. CR ( 13)Br 2 1.99997 -2.45992 25. CR ( 14)Br 2 1.99999 -2.45966 26. CR ( 1)Br 3 2.00000 -476.39945 27. CR ( 2)Br 3 1.99992 -67.78219 137(v),78(v),134(v),79(v) 139(v),138(v) 28. CR ( 3)Br 3 1.99978 -8.18762 134(v),137(v),138(v) 29. CR ( 4)Br 3 2.00000 -55.60648 30. CR ( 5)Br 3 1.99997 -6.90746 31. CR ( 6)Br 3 1.99999 -55.60745 32. CR ( 7)Br 3 1.99989 -6.91099 33. CR ( 8)Br 3 2.00000 -55.60573 34. CR ( 9)Br 3 1.99998 -6.90543 35. CR ( 10)Br 3 1.99997 -2.44933 36. CR ( 11)Br 3 2.00000 -2.44394 37. CR ( 12)Br 3 1.99999 -2.44754 38. CR ( 13)Br 3 1.99998 -2.44937 39. CR ( 14)Br 3 1.99999 -2.44457 40. CR ( 1)Br 4 2.00000 -476.42624 41. CR ( 2)Br 4 1.99994 -63.83654 138(v),81(v),135(v),139(v) 137(v) 42. CR ( 3)Br 4 1.99984 -12.20677 43. CR ( 4)Br 4 1.99999 -55.37067 44. CR ( 5)Br 4 1.99992 -7.20221 45. CR ( 6)Br 4 2.00000 -55.36909 46. CR ( 7)Br 4 1.99999 -7.19784 47. CR ( 8)Br 4 2.00000 -55.36914 48. CR ( 9)Br 4 1.99999 -7.19807 49. CR ( 10)Br 4 1.99998 -2.47468 50. CR ( 11)Br 4 1.99999 -2.47488 51. CR ( 12)Br 4 2.00000 -2.47062 52. CR ( 13)Br 4 1.99996 -2.47474 53. CR ( 14)Br 4 1.99999 -2.47213 54. CR ( 1)Br 5 2.00000 -476.25663 55. CR ( 2)Br 5 1.99990 -66.31305 79(v),134(v),135(v),82(v) 136(v) 56. CR ( 3)Br 5 1.99921 -9.43536 134(v),136(v),126(g),79(v) 135(v),123(g) 57. CR ( 4)Br 5 1.99992 -56.21638 130(g),79(v) 58. CR ( 5)Br 5 1.99944 -6.42611 137(g) 59. CR ( 6)Br 5 1.99999 -56.21729 60. CR ( 7)Br 5 1.99974 -6.42419 134(v),139(g) 61. CR ( 8)Br 5 1.99997 -56.21621 62. CR ( 9)Br 5 1.99974 -6.42134 63. CR ( 10)Br 5 1.99993 -2.52560 64. CR ( 11)Br 5 1.99990 -2.52413 65. CR ( 12)Br 5 1.99997 -2.52059 66. CR ( 13)Br 5 1.99989 -2.52689 67. CR ( 14)Br 5 1.99995 -2.52050 68. LP ( 1)Br 2 1.98568 -0.77338 137(v),78(v),135(v),136(v) 138(v),89(g) 69. LP ( 2)Br 2 1.97460 -0.14817 122(r),124(r),134(g),138(v) 136(v),135(v),137(v) 70. LP ( 3)Br 2 1.73399 -0.21684 122(r),134(g),139(v),89(g) 137(v),97(g),123(r),91(g) 92(g),87(g),96(g),88(g) 135(v),90(g),94(g),93(g) 71. LP ( 1)Br 3 1.99077 -0.64290 137(v),134(v),78(v),138(v) 139(v) 72. LP ( 2)Br 3 1.97644 -0.21252 138(v),137(v),139(v),134(v) 73. LP ( 3)Br 3 1.92471 -0.14937 134(v),135(g),139(v),123(r) 136(v),124(r),122(r) 74. LP ( 1)Br 4 1.98822 -0.75726 138(v),137(v),139(v),81(v) 75. LP ( 2)Br 4 1.94816 -0.13509 134(v),135(v),78(v) 76. LP ( 3)Br 4 1.93930 -0.13670 137(v),139(v),135(v),138(v) 77. LP ( 1)Br 5 1.98876 -0.59826 136(v),79(v),134(v),138(g) 78(v),81(v) 78. RY*( 1)Al 1 0.02143 0.63782 79. RY*( 2)Al 1 0.00994 0.81669 80. RY*( 3)Al 1 0.00906 0.67458 81. RY*( 4)Al 1 0.00553 0.49084 82. RY*( 5)Al 1 0.00118 0.58803 83. RY*( 6)Al 1 0.00100 0.60032 84. RY*( 7)Al 1 0.00021 0.53471 85. RY*( 8)Al 1 0.00003 2.12423 86. RY*( 1)Br 2 0.02064 0.77330 87. RY*( 2)Br 2 0.00368 1.21198 88. RY*( 3)Br 2 0.00158 1.28465 89. RY*( 4)Br 2 0.00061 4.32004 90. RY*( 5)Br 2 0.00020 0.86233 91. RY*( 6)Br 2 0.00011 1.73590 92. RY*( 7)Br 2 0.00005 2.94279 93. RY*( 8)Br 2 0.00004 1.96714 94. RY*( 9)Br 2 0.00003 1.60929 95. RY*( 10)Br 2 0.00001 1.31784 96. RY*( 11)Br 2 0.00000 23.97627 97. RY*( 12)Br 2 0.00000 50.65453 98. RY*( 1)Br 3 0.02027 0.69033 99. RY*( 2)Br 3 0.00366 0.67309 100. RY*( 3)Br 3 0.00116 0.70190 101. RY*( 4)Br 3 0.00031 0.92910 102. RY*( 5)Br 3 0.00010 0.81317 103. RY*( 6)Br 3 0.00008 1.35613 104. RY*( 7)Br 3 0.00005 0.86873 105. RY*( 8)Br 3 0.00002 1.60690 106. RY*( 9)Br 3 0.00002 4.67916 107. RY*( 10)Br 3 0.00000 34.77850 108. RY*( 11)Br 3 0.00000 45.13770 109. RY*( 12)Br 3 0.00001 0.81357 110. RY*( 1)Br 4 0.00284 0.71314 111. RY*( 2)Br 4 0.00024 0.87491 112. RY*( 3)Br 4 0.00023 0.89500 113. RY*( 4)Br 4 0.00009 0.95550 114. RY*( 5)Br 4 0.00006 0.89126 115. RY*( 6)Br 4 0.00003 1.09051 116. RY*( 7)Br 4 0.00000 27.77814 117. RY*( 8)Br 4 0.00001 8.41064 118. RY*( 9)Br 4 0.00001 1.26183 119. RY*( 10)Br 4 0.00001 0.64322 120. RY*( 11)Br 4 0.00000 48.45431 121. RY*( 12)Br 4 0.00001 1.04892 122. RY*( 1)Br 5 0.04415 0.61317 123. RY*( 2)Br 5 0.02163 0.68237 124. RY*( 3)Br 5 0.01322 0.61539 125. RY*( 4)Br 5 0.00393 0.68588 126. RY*( 5)Br 5 0.00265 0.68562 127. RY*( 6)Br 5 0.00126 0.88701 128. RY*( 7)Br 5 0.00024 1.20134 129. RY*( 8)Br 5 0.00018 0.88872 130. RY*( 9)Br 5 0.00005 1.71963 131. RY*( 10)Br 5 0.00002 1.61281 132. RY*( 11)Br 5 0.00000 54.28688 133. RY*( 12)Br 5 0.00000 32.74247 134. BD*( 1)Al 1 -Br 2 0.18576 0.33503 139(g),135(g),136(g),88(g) 78(g),137(g),91(g),90(g) 138(g),97(g),92(g),79(g) 96(g),89(g),102(v),84(g) 135. BD*( 1)Al 1 -Br 3 0.19903 0.34058 139(g),134(g),136(g),138(g) 78(g),81(g),137(g),100(g) 124(v),98(g),102(g),110(v) 97(v) 136. BD*( 1)Al 1 -Br 4 0.11605 0.40597 138(g),135(g),134(g),110(g) 84(g),81(g),139(g),137(g) 126(v),112(g),89(v),92(v) 129(v),97(v),91(v),87(v) 137. BD*( 1)Al 1 -Br 5 0.06000 0.37887 138. BD*( 2)Al 1 -Br 5 0.11709 0.44702 136(g),81(g),137(g),84(g) 135(g),126(g),125(g),79(g) 129(g),82(g),122(g),92(v) 134(g),139(g),88(v),97(v) 89(v),127(g),87(v),110(v) 90(v),80(g) 139. BD*( 3)Al 1 -Br 5 0.27796 0.34688 135(g),134(g),137(g),83(g) 84(g),136(g),89(v),91(v) 90(v),97(v),92(v),87(v) 78(g),138(g),124(g),126(g) 102(v),88(v),123(g),96(v) 93(v),81(g),101(v),94(v) 79(g),129(g),80(g),100(v) 104(v) ------------------------------- Total Lewis 152.85222 ( 99.2547%) Valence non-Lewis 0.95589 ( 0.6207%) Rydberg non-Lewis 0.19189 ( 0.1246%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.357507555 -0.492521553 0.395335698 2 35 0.230586433 -0.147894339 0.107306066 3 35 -0.163022213 0.074092927 0.068569724 4 35 0.002125648 0.002474462 -0.007515830 5 35 0.287817687 0.563848503 -0.563695658 ------------------------------------------------------------------- Cartesian Forces: Max 0.563848503 RMS 0.302058357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.831920499 RMS 0.279822004 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.08882 R2 0.00000 0.08882 R3 0.00000 0.00000 0.08882 R4 0.00000 0.00000 0.00000 0.92673 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00373 D2 0.00000 0.10596 D3 0.00000 0.00000 0.10596 D4 0.00000 0.00000 0.00000 0.10596 ITU= 0 Eigenvalues --- 0.05285 0.08882 0.08882 0.08882 0.12663 Eigenvalues --- 0.17227 0.25000 0.25000 0.92673 RFO step: Lambda=-8.03706205D-01 EMin= 5.28496922D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.13178148 RMS(Int)= 0.00634464 Iteration 2 RMS(Cart)= 0.00841694 RMS(Int)= 0.00191336 Iteration 3 RMS(Cart)= 0.00005242 RMS(Int)= 0.00191296 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00191296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.23059 0.00000 0.10053 0.10053 4.61698 R2 4.51645 0.14568 0.00000 0.06351 0.06351 4.57996 R3 4.51645 -0.00321 0.00000 -0.00140 -0.00140 4.51505 R4 3.05605 0.83192 0.00000 0.18707 0.18707 3.24312 A1 2.09440 0.31168 0.00000 0.11511 0.11139 2.20578 A2 2.09440 -0.21942 0.00000 -0.08028 -0.07869 2.01570 A3 1.07888 0.30038 0.00000 0.11371 0.11586 1.19474 A4 2.09440 -0.09226 0.00000 -0.03483 -0.03500 2.05939 A5 1.18828 0.13593 0.00000 0.05166 0.05248 1.24076 A6 2.57842 -0.18671 0.00000 -0.06549 -0.06811 2.51032 D1 3.14159 -0.14485 0.00000 -0.06569 -0.06822 3.07337 D2 -2.54462 0.07461 0.00000 0.03398 0.03073 -2.51388 D3 1.78630 0.07609 0.00000 0.03300 0.03091 1.81721 D4 -1.95227 0.00147 0.00000 -0.00099 0.00017 -1.95209 Item Value Threshold Converged? Maximum Force 0.831920 0.000450 NO RMS Force 0.279822 0.000300 NO Maximum Displacement 0.288451 0.001800 NO RMS Displacement 0.135343 0.001200 NO Predicted change in Energy=-2.904253D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.487380 -1.293285 -0.155631 2 35 0 -0.051092 -1.456596 -0.071688 3 35 0 -3.794425 0.746755 -0.094362 4 35 0 -3.658302 -3.375951 -0.152050 5 35 0 -1.742112 -0.124644 -1.167632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.443199 0.000000 3 Br 2.423609 4.343709 0.000000 4 Br 2.389260 4.086850 4.125355 0.000000 5 Br 1.716186 2.415521 2.474516 3.908220 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.285253 0.067805 -0.165625 2 35 0 -0.472789 -2.245979 -0.368102 3 35 0 -1.091530 2.053415 -0.354580 4 35 0 2.641812 0.358248 0.100526 5 35 0 -1.183445 -0.190869 0.683674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6293441 0.6058145 0.3326702 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1600.1547505724 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.47D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994898 0.003485 0.009681 -0.100362 Ang= 11.58 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.2103589 A.U. after 19 cycles NFock= 19 Conv=0.90D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.188702095 -0.297598625 0.252157977 2 35 0.106686168 -0.106916406 0.101039278 3 35 -0.126835739 0.033520887 0.086553110 4 35 0.010048051 0.019286163 0.002750925 5 35 0.198803615 0.351707981 -0.442501289 ------------------------------------------------------------------- Cartesian Forces: Max 0.442501289 RMS 0.200830063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.586763025 RMS 0.209195025 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.79D-01 DEPred=-2.90D-01 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3112D-01 Trust test= 9.60D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.25048 R2 0.06631 0.11593 R3 0.02669 0.01102 0.09317 R4 0.31770 0.12340 0.05804 1.00622 A1 0.09712 0.03884 0.01684 0.11226 0.29701 A2 -0.09893 -0.03995 -0.01684 -0.14473 -0.05227 A3 0.09885 0.03950 0.01716 0.11207 0.04753 A4 0.02018 0.00872 0.00298 0.07416 0.01710 A5 -0.05853 -0.02473 -0.00908 -0.17220 -0.04341 A6 -0.01910 -0.00712 -0.00373 0.01832 -0.00341 D1 0.04683 0.01934 0.00763 0.10197 0.02957 D2 -0.01170 -0.00497 -0.00179 -0.03664 -0.00900 D3 0.02475 0.01007 0.00415 0.04196 0.01390 D4 0.03645 0.01504 0.00594 0.07860 0.02290 A2 A3 A4 A5 A6 A2 0.30601 A3 -0.05300 0.29804 A4 -0.01550 0.01754 0.25034 A5 0.04103 -0.04441 -0.00369 0.26519 A6 0.00659 -0.00325 -0.00592 0.01277 0.24653 D1 -0.02957 0.03014 0.00522 -0.01591 -0.00655 D2 0.00840 -0.00921 -0.00060 0.00280 0.00278 D3 -0.01453 0.01412 0.00351 -0.00966 -0.00224 D4 -0.02294 0.02334 0.00411 -0.01246 -0.00502 D1 D2 D3 D4 D1 0.01712 D2 -0.00314 0.10646 D3 0.00729 -0.00196 0.10966 D4 0.01043 -0.00246 0.00566 0.11408 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04959 0.08794 0.08882 0.10138 0.13210 Eigenvalues --- 0.18221 0.22493 0.35524 1.28436 RFO step: Lambda=-2.25962815D-01 EMin= 4.95879797D-02 Quartic linear search produced a step of 1.30353. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.28511749 RMS(Int)= 0.08627825 Iteration 2 RMS(Cart)= 0.13165564 RMS(Int)= 0.03770594 Iteration 3 RMS(Cart)= 0.01239048 RMS(Int)= 0.03702052 Iteration 4 RMS(Cart)= 0.00121626 RMS(Int)= 0.03701650 Iteration 5 RMS(Cart)= 0.00014395 RMS(Int)= 0.03701644 Iteration 6 RMS(Cart)= 0.00001696 RMS(Int)= 0.03701644 Iteration 7 RMS(Cart)= 0.00000200 RMS(Int)= 0.03701644 Iteration 8 RMS(Cart)= 0.00000024 RMS(Int)= 0.03701644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61698 0.11700 0.13104 -0.31819 -0.18715 4.42983 R2 4.57996 0.09881 0.08279 -0.07610 0.00669 4.58665 R3 4.51505 -0.02173 -0.00182 -0.09649 -0.09832 4.41673 R4 3.24312 0.58676 0.24386 0.17353 0.41739 3.66051 A1 2.20578 0.24028 0.14520 0.10384 0.14259 2.34837 A2 2.01570 -0.14792 -0.10258 -0.00077 -0.10536 1.91034 A3 1.19474 0.22762 0.15102 0.03271 0.19476 1.38950 A4 2.05939 -0.10505 -0.04562 -0.12312 -0.17036 1.88904 A5 1.24076 0.17475 0.06840 0.27178 0.36077 1.60153 A6 2.51032 -0.17104 -0.08878 -0.07619 -0.16754 2.34278 D1 3.07337 -0.17735 -0.08892 -0.29173 -0.38342 2.68996 D2 -2.51388 0.08229 0.04006 0.18614 0.15650 -2.35738 D3 1.81721 0.05843 0.04029 0.04639 0.05211 1.86932 D4 -1.95209 -0.02386 0.00023 -0.13974 -0.10439 -2.05648 Item Value Threshold Converged? Maximum Force 0.586763 0.000450 NO RMS Force 0.209195 0.000300 NO Maximum Displacement 0.976468 0.001800 NO RMS Displacement 0.392483 0.001200 NO Predicted change in Energy=-4.524087D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.419706 -1.182614 -0.250896 2 35 0 -0.151202 -1.568754 0.196194 3 35 0 -3.970021 0.618430 0.242885 4 35 0 -3.588942 -3.203598 -0.145190 5 35 0 -1.603441 -0.167186 -1.684357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.344164 0.000000 3 Br 2.427149 4.401060 0.000000 4 Br 2.337234 3.821952 3.860534 0.000000 5 Br 1.937058 2.758598 3.151532 3.940945 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.059881 -0.128068 -0.059955 2 35 0 -2.168324 0.049290 -0.766179 3 35 0 2.114599 1.047675 -0.595507 4 35 0 0.580255 -2.375114 0.317745 5 35 0 -0.548772 1.325717 1.066210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5993283 0.5339685 0.3496189 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1519.2181216882 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.77D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.740169 0.006840 0.051972 0.670375 Ang= 84.51 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.5447542 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.069980704 -0.071781729 0.116320353 2 35 0.029295885 -0.036730423 0.060869128 3 35 -0.003739559 -0.010331589 0.019016730 4 35 0.002746483 0.005531186 -0.001689011 5 35 0.041677895 0.113312556 -0.194517200 ------------------------------------------------------------------- Cartesian Forces: Max 0.194517200 RMS 0.074130443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220909109 RMS 0.082197786 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.34D-01 DEPred=-4.52D-01 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 8.4853D-01 2.4385D+00 Trust test= 7.39D-01 RLast= 8.13D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.21078 R2 0.06273 0.13463 R3 0.01626 0.00316 0.09295 R4 0.21137 0.14942 0.01716 0.78820 A1 0.10975 0.08935 0.00219 0.23855 0.42116 A2 -0.07509 -0.04397 -0.00834 -0.09245 -0.07587 A3 0.07332 0.04377 0.00807 0.05602 0.07272 A4 0.00684 -0.01696 0.00838 -0.00742 -0.04220 A5 -0.04132 0.01348 -0.01790 -0.05744 0.04629 A6 -0.02509 -0.02980 0.00276 -0.03920 -0.05897 D1 0.00622 -0.01719 0.00892 -0.06834 -0.04281 D2 0.00312 0.01705 -0.00543 0.04181 0.03999 D3 0.01926 0.01309 0.00143 0.03386 0.02478 D4 0.01614 -0.00396 0.00686 -0.00795 -0.01520 A2 A3 A4 A5 A6 A2 0.29370 A3 -0.03980 0.28390 A4 0.00045 0.00050 0.27736 A5 0.01880 -0.02067 -0.04509 0.32840 A6 0.01737 -0.01476 0.02056 -0.02730 0.27139 D1 0.00548 -0.00734 0.03386 -0.06165 0.02556 D2 -0.00721 0.00747 -0.02224 0.03625 -0.01906 D3 -0.01238 0.01181 -0.00286 -0.00050 -0.00716 D4 -0.00517 0.00434 0.01938 -0.03675 0.01189 D1 D2 D3 D4 D1 0.03233 D2 -0.02371 0.12343 D3 -0.00440 0.00392 0.10956 D4 0.01931 -0.01355 -0.00032 0.11919 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08696 0.08859 0.09466 0.12245 0.14662 Eigenvalues --- 0.21457 0.33315 0.41905 0.97214 RFO step: Lambda=-1.43988006D-01 EMin= 8.69635539D-02 Quartic linear search produced a step of 0.91977. Iteration 1 RMS(Cart)= 0.29992845 RMS(Int)= 0.18461694 Iteration 2 RMS(Cart)= 0.17595732 RMS(Int)= 0.10442252 Iteration 3 RMS(Cart)= 0.07440508 RMS(Int)= 0.09355994 Iteration 4 RMS(Cart)= 0.01668126 RMS(Int)= 0.09434891 Iteration 5 RMS(Cart)= 0.00516593 RMS(Int)= 0.09487536 Iteration 6 RMS(Cart)= 0.00145854 RMS(Int)= 0.09505818 Iteration 7 RMS(Cart)= 0.00046727 RMS(Int)= 0.09511701 Iteration 8 RMS(Cart)= 0.00014089 RMS(Int)= 0.09513527 Iteration 9 RMS(Cart)= 0.00004385 RMS(Int)= 0.09514093 Iteration 10 RMS(Cart)= 0.00001344 RMS(Int)= 0.09514267 Iteration 11 RMS(Cart)= 0.00000415 RMS(Int)= 0.09514321 Iteration 12 RMS(Cart)= 0.00000128 RMS(Int)= 0.09514338 Iteration 13 RMS(Cart)= 0.00000039 RMS(Int)= 0.09514343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42983 0.04601 -0.17213 -0.18183 -0.35397 4.07586 R2 4.58665 -0.00141 0.00615 -0.35974 -0.35359 4.23306 R3 4.41673 -0.00623 -0.09043 -0.04347 -0.13390 4.28284 R4 3.66051 0.22091 0.38390 0.02243 0.40633 4.06684 A1 2.34837 0.01934 0.13115 -0.14560 -0.33720 2.01118 A2 1.91034 -0.07485 -0.09691 -0.10700 -0.18160 1.72874 A3 1.38950 0.14952 0.17913 0.36555 0.52031 1.90981 A4 1.88904 -0.00818 -0.15669 0.07332 -0.06239 1.82664 A5 1.60153 0.02469 0.33182 -0.11645 0.17804 1.77957 A6 2.34278 -0.07258 -0.15409 -0.01182 -0.12278 2.22000 D1 2.68996 -0.08792 -0.35266 -0.31500 -0.60954 2.08041 D2 -2.35738 0.00677 0.14395 0.17405 0.22000 -2.13738 D3 1.86932 0.03127 0.04793 0.20067 0.19871 2.06803 D4 -2.05648 0.02450 -0.09602 0.02662 -0.02129 -2.07778 Item Value Threshold Converged? Maximum Force 0.220909 0.000450 NO RMS Force 0.082198 0.000300 NO Maximum Displacement 1.089487 0.001800 NO RMS Displacement 0.522174 0.001200 NO Predicted change in Energy=-1.196643D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.323052 -1.111325 -0.420305 2 35 0 -0.540329 -1.580514 0.699418 3 35 0 -3.672099 0.407021 0.524402 4 35 0 -3.420875 -3.079933 -0.183990 5 35 0 -1.776957 -0.138970 -2.260889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.156854 0.000000 3 Br 2.240040 3.713342 0.000000 4 Br 2.266380 3.365443 3.567040 0.000000 5 Br 2.152078 3.517202 3.412846 3.957933 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.041327 0.052142 0.086776 2 35 0 -0.808034 1.586503 -1.168747 3 35 0 0.844403 -1.734608 -0.999673 4 35 0 -1.856855 -0.686366 1.080752 5 35 0 1.805136 0.815104 1.055437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5661017 0.5033340 0.4345928 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1524.1887888550 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.59D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748009 0.151223 -0.084718 0.640654 Ang= 83.16 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6435426 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.030628666 -0.011356192 0.013448330 2 35 0.048727045 -0.005544790 0.030067699 3 35 -0.016481096 0.019157695 0.016907575 4 35 -0.014360227 -0.018085686 -0.008729613 5 35 0.012742944 0.015828973 -0.051693991 ------------------------------------------------------------------- Cartesian Forces: Max 0.051693991 RMS 0.024733653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057090480 RMS 0.026097325 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.88D-02 DEPred=-1.20D-01 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 1.4270D+00 3.5002D+00 Trust test= 8.26D-01 RLast= 1.17D+00 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.21126 R2 0.06435 0.13773 R3 0.01735 0.00800 0.09480 R4 0.20611 0.11391 0.01413 0.71322 A1 0.10841 0.08614 -0.00148 0.26301 0.42416 A2 -0.07125 -0.02824 -0.00104 -0.11404 -0.08808 A3 0.06770 0.01627 -0.00037 0.05392 0.09309 A4 0.00696 -0.01263 0.00669 0.02071 -0.04470 A5 -0.04092 0.00771 -0.01344 -0.11513 0.04910 A6 -0.02386 -0.02150 0.00347 -0.02170 -0.06469 D1 0.00964 -0.00179 0.01469 -0.07681 -0.05445 D2 0.00352 0.01273 -0.00172 -0.00480 0.04201 D3 0.01823 0.00736 0.00023 0.02831 0.02889 D4 0.01471 -0.00537 0.00195 0.03311 -0.01312 A2 A3 A4 A5 A6 A2 0.32127 A3 -0.07493 0.31911 A4 -0.00315 0.01324 0.27086 A5 0.03026 -0.05096 -0.03317 0.30733 A6 0.02243 -0.01429 0.01399 -0.01382 0.26731 D1 0.02831 -0.03340 0.02828 -0.04717 0.02755 D2 0.00249 -0.01746 -0.01276 0.01959 -0.00817 D3 -0.01801 0.01578 0.00062 -0.00812 -0.00587 D4 -0.02051 0.03323 0.01338 -0.02771 0.00230 D1 D2 D3 D4 D1 0.05028 D2 -0.01169 0.11027 D3 -0.00804 -0.00229 0.10963 D4 0.00364 -0.00660 0.00596 0.11852 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08873 0.09430 0.09625 0.14555 0.15359 Eigenvalues --- 0.23895 0.25193 0.36489 0.92277 RFO step: Lambda=-3.07692362D-02 EMin= 8.87286418D-02 Quartic linear search produced a step of -0.04074. Iteration 1 RMS(Cart)= 0.14610216 RMS(Int)= 0.01343536 Iteration 2 RMS(Cart)= 0.01209605 RMS(Int)= 0.00171398 Iteration 3 RMS(Cart)= 0.00002313 RMS(Int)= 0.00171388 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00171388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07586 0.05709 0.01442 0.23584 0.25026 4.32612 R2 4.23306 0.03004 0.01441 0.08327 0.09767 4.33074 R3 4.28284 0.02176 0.00546 0.14568 0.15113 4.43397 R4 4.06684 0.05460 -0.01655 0.05458 0.03802 4.10486 A1 2.01118 -0.00822 0.01374 -0.10700 -0.08961 1.92157 A2 1.72874 0.02078 0.00740 0.09040 0.09726 1.82600 A3 1.90981 -0.00178 -0.02120 0.00579 -0.01407 1.89574 A4 1.82664 0.00450 0.00254 0.01064 0.01577 1.84242 A5 1.77957 0.01596 -0.00725 0.09557 0.09171 1.87128 A6 2.22000 -0.03369 0.00500 -0.12314 -0.11706 2.10294 D1 2.08041 0.00064 0.02483 -0.07743 -0.05257 2.02784 D2 -2.13738 0.00158 -0.00896 0.06877 0.06136 -2.07601 D3 2.06803 0.00182 -0.00810 0.04119 0.03502 2.10306 D4 -2.07778 0.00024 0.00087 -0.02758 -0.02634 -2.10412 Item Value Threshold Converged? Maximum Force 0.057090 0.000450 NO RMS Force 0.026097 0.000300 NO Maximum Displacement 0.255268 0.001800 NO RMS Displacement 0.154686 0.001200 NO Predicted change in Energy=-1.760246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.338522 -1.098280 -0.421658 2 35 0 -0.434758 -1.472586 0.793416 3 35 0 -3.664543 0.436571 0.645071 4 35 0 -3.514902 -3.125836 -0.319072 5 35 0 -1.780587 -0.243591 -2.339121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.289285 0.000000 3 Br 2.291726 3.754783 0.000000 4 Br 2.346354 3.668535 3.693604 0.000000 5 Br 2.172199 3.624151 3.594066 3.923746 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.052323 0.009166 0.093177 2 35 0 -0.149811 1.892471 -1.192564 3 35 0 0.415665 -1.819185 -1.239912 4 35 0 -2.078569 -0.303998 1.024092 5 35 0 1.793281 0.227307 1.373775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4951318 0.4697971 0.4336443 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1472.9925040250 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.61D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988356 -0.048253 0.042416 0.137928 Ang= -17.50 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6625787 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.013188276 -0.019803673 0.032482444 2 35 0.009826015 -0.000849687 0.006621183 3 35 -0.006042781 0.007559907 0.006307786 4 35 0.000545467 0.001239807 -0.005564220 5 35 0.008859574 0.011853646 -0.039847193 ------------------------------------------------------------------- Cartesian Forces: Max 0.039847193 RMS 0.015780554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042113911 RMS 0.013335505 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.90D-02 DEPred=-1.76D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 2.4000D+00 1.1422D+00 Trust test= 1.08D+00 RLast= 3.81D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20604 R2 0.04738 0.12246 R3 0.03148 0.00869 0.10787 R4 0.13081 0.06777 -0.00735 0.61630 A1 0.06837 0.06521 -0.01700 0.22942 0.41617 A2 -0.06885 -0.03126 0.00473 -0.13329 -0.09930 A3 0.06100 0.01411 -0.00448 0.05499 0.09543 A4 0.00087 -0.01594 0.00447 0.01496 -0.04626 A5 -0.05274 -0.00200 -0.01402 -0.14261 0.03708 A6 0.00969 0.00232 0.00933 0.03775 -0.04078 D1 0.01041 -0.00112 0.01469 -0.07486 -0.05358 D2 -0.00660 0.00614 -0.00416 -0.01977 0.03643 D3 0.01250 0.00335 -0.00083 0.01843 0.02496 D4 0.01910 -0.00279 0.00333 0.03820 -0.01147 A2 A3 A4 A5 A6 A2 0.32310 A3 -0.07717 0.32017 A4 -0.00482 0.01354 0.27057 A5 0.02791 -0.05201 -0.03509 0.30124 A6 0.03012 -0.01316 0.01790 0.00078 0.23384 D1 0.02846 -0.03332 0.02842 -0.04675 0.02653 D2 0.00001 -0.01751 -0.01369 0.01562 0.00065 D3 -0.01934 0.01561 -0.00003 -0.01057 -0.00027 D4 -0.01935 0.03312 0.01367 -0.02619 -0.00092 D1 D2 D3 D4 D1 0.05025 D2 -0.01141 0.10800 D3 -0.00787 -0.00376 0.10869 D4 0.00353 -0.00581 0.00650 0.11826 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09016 0.09227 0.10608 0.15066 0.16621 Eigenvalues --- 0.19089 0.24463 0.34572 0.83272 RFO step: Lambda=-6.43562631D-03 EMin= 9.01595584D-02 Quartic linear search produced a step of 0.60811. Iteration 1 RMS(Cart)= 0.15724652 RMS(Int)= 0.00623440 Iteration 2 RMS(Cart)= 0.00778286 RMS(Int)= 0.00258858 Iteration 3 RMS(Cart)= 0.00003205 RMS(Int)= 0.00258852 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00258852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32612 0.01182 0.15218 -0.05943 0.09275 4.41888 R2 4.33074 0.01150 0.05940 0.03289 0.09228 4.42302 R3 4.43397 -0.00159 0.09190 -0.06844 0.02346 4.45743 R4 4.10486 0.04211 0.02312 0.09940 0.12252 4.22738 A1 1.92157 -0.00324 -0.05449 -0.04376 -0.10013 1.82143 A2 1.82600 0.00672 0.05914 0.03478 0.09290 1.91890 A3 1.89574 0.00339 -0.00855 0.02159 0.01468 1.91042 A4 1.84242 0.00485 0.00959 0.03184 0.04616 1.88857 A5 1.87128 0.00605 0.05577 0.03833 0.09894 1.97022 A6 2.10294 -0.01760 -0.07119 -0.08613 -0.15310 1.94983 D1 2.02784 0.00139 -0.03197 -0.02026 -0.04868 1.97916 D2 -2.07601 -0.00136 0.03732 0.01889 0.05556 -2.02045 D3 2.10306 -0.00075 0.02130 0.00333 0.02651 2.12957 D4 -2.10412 0.00061 -0.01602 -0.01556 -0.02905 -2.13316 Item Value Threshold Converged? Maximum Force 0.042114 0.000450 NO RMS Force 0.013336 0.000300 NO Maximum Displacement 0.297182 0.001800 NO RMS Displacement 0.161738 0.001200 NO Predicted change in Energy=-4.503116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.349799 -1.095730 -0.398406 2 35 0 -0.411994 -1.361609 0.883071 3 35 0 -3.626178 0.461135 0.795430 4 35 0 -3.547789 -3.126136 -0.476334 5 35 0 -1.797552 -0.381383 -2.445125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.338368 0.000000 3 Br 2.340560 3.696087 0.000000 4 Br 2.358771 3.846394 3.806842 0.000000 5 Br 2.237035 3.735975 3.815090 3.804357 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.032511 0.063877 0.036654 2 35 0 1.371833 0.109175 -1.832499 3 35 0 0.924547 -1.543755 1.442989 4 35 0 -2.179369 -0.687574 -0.587948 5 35 0 -0.104936 2.098428 0.963844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4578065 0.4505565 0.4335583 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1443.5719496776 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.66D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.756623 0.473982 0.431457 -0.129256 Ang= 81.67 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6688307 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.006173860 -0.008839143 0.023330108 2 35 -0.000031756 -0.001936740 -0.001435959 3 35 -0.000658262 -0.000407877 -0.003140065 4 35 0.003431401 0.004843921 -0.000577753 5 35 0.003432477 0.006339838 -0.018176331 ------------------------------------------------------------------- Cartesian Forces: Max 0.023330108 RMS 0.008542993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019501817 RMS 0.005838545 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.25D-03 DEPred=-4.50D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 2.4000D+00 9.1938D-01 Trust test= 1.39D+00 RLast= 3.06D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19218 R2 0.04257 0.12428 R3 0.03125 0.01026 0.10865 R4 0.09819 0.05378 -0.00915 0.54152 A1 0.05529 0.05342 -0.02063 0.20414 0.41884 A2 -0.07337 -0.03121 0.00542 -0.14517 -0.10692 A3 0.06391 0.01675 -0.00367 0.06059 0.09479 A4 -0.00758 -0.02062 0.00351 -0.00361 -0.05062 A5 -0.05083 0.00335 -0.01178 -0.14167 0.02919 A6 0.02352 0.00549 0.00879 0.07155 -0.02435 D1 0.02344 0.00713 0.01667 -0.04701 -0.04900 D2 -0.00635 0.00686 -0.00386 -0.01968 0.03534 D3 0.01084 0.00233 -0.00107 0.01484 0.02431 D4 0.01719 -0.00454 0.00279 0.03453 -0.01103 A2 A3 A4 A5 A6 A2 0.32237 A3 -0.07546 0.32032 A4 -0.00839 0.01450 0.26629 A5 0.03069 -0.05022 -0.03626 0.30723 A6 0.03388 -0.01683 0.02715 -0.00331 0.22081 D1 0.03443 -0.03431 0.03451 -0.04356 0.01179 D2 0.00039 -0.01726 -0.01386 0.01644 0.00012 D3 -0.02009 0.01575 -0.00082 -0.01094 0.00160 D4 -0.02048 0.03301 0.01304 -0.02738 0.00148 D1 D2 D3 D4 D1 0.04197 D2 -0.01095 0.10811 D3 -0.00678 -0.00382 0.10855 D4 0.00418 -0.00597 0.00641 0.11833 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08749 0.09621 0.10084 0.13225 0.15612 Eigenvalues --- 0.19115 0.23337 0.34194 0.78107 RFO step: Lambda=-1.29013158D-03 EMin= 8.74926055D-02 Quartic linear search produced a step of 0.11305. Iteration 1 RMS(Cart)= 0.02546400 RMS(Int)= 0.00042848 Iteration 2 RMS(Cart)= 0.00037644 RMS(Int)= 0.00027988 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00027988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41888 -0.00059 0.01049 -0.01660 -0.00612 4.41276 R2 4.42302 -0.00151 0.01043 -0.03200 -0.02157 4.40145 R3 4.45743 -0.00589 0.00265 -0.04914 -0.04649 4.41094 R4 4.22738 0.01950 0.01385 0.03492 0.04877 4.27616 A1 1.82143 0.00307 -0.01132 0.01884 0.00717 1.82860 A2 1.91890 -0.00135 0.01050 0.00727 0.01741 1.93631 A3 1.91042 0.00193 0.00166 -0.00688 -0.00505 1.90537 A4 1.88857 0.00162 0.00522 0.00759 0.01304 1.90161 A5 1.97022 -0.00387 0.01119 -0.00615 0.00551 1.97573 A6 1.94983 -0.00115 -0.01731 -0.01776 -0.03476 1.91507 D1 1.97916 0.00380 -0.00550 0.03010 0.02517 2.00434 D2 -2.02045 -0.00273 0.00628 -0.01527 -0.00893 -2.02939 D3 2.12957 -0.00114 0.00300 -0.00737 -0.00411 2.12545 D4 -2.13316 0.00158 -0.00328 0.00789 0.00482 -2.12834 Item Value Threshold Converged? Maximum Force 0.019502 0.000450 NO RMS Force 0.005839 0.000300 NO Maximum Displacement 0.044939 0.001800 NO RMS Displacement 0.025572 0.001200 NO Predicted change in Energy=-7.166648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.355276 -1.097580 -0.374985 2 35 0 -0.407785 -1.354944 0.887503 3 35 0 -3.625847 0.458404 0.803779 4 35 0 -3.539815 -3.104956 -0.500114 5 35 0 -1.804590 -0.404646 -2.457546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.335130 0.000000 3 Br 2.329146 3.694748 0.000000 4 Br 2.334170 3.846769 3.795402 0.000000 5 Br 2.262846 3.747463 3.833807 3.759551 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.041113 0.021135 0.028774 2 35 0 1.351530 0.865180 -1.644835 3 35 0 1.368102 -1.226575 1.400727 4 35 0 -1.667087 -1.390587 -0.872114 5 35 0 -1.037275 1.744132 1.105535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4613873 0.4508266 0.4331901 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1445.2966883563 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.66D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976269 -0.052726 0.048555 -0.204355 Ang= -25.01 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6698906 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001954214 -0.004724409 0.015141863 2 35 0.000230412 -0.002065444 -0.001004216 3 35 -0.001617316 0.000893993 -0.002162204 4 35 0.001138090 0.000813427 0.000313854 5 35 0.002203028 0.005082433 -0.012289297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015141863 RMS 0.005493022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013402683 RMS 0.004205323 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.06D-03 DEPred=-7.17D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 2.4000D+00 2.6129D-01 Trust test= 1.48D+00 RLast= 8.71D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19235 R2 0.04243 0.12591 R3 0.03086 0.01442 0.11210 R4 0.09700 0.05265 0.02908 0.32117 A1 0.05341 0.05849 0.01527 0.08424 0.37701 A2 -0.07255 -0.03422 -0.00736 -0.11957 -0.10594 A3 0.06402 0.01631 -0.00515 0.06216 0.09377 A4 -0.00777 -0.02076 0.00941 -0.03711 -0.06871 A5 -0.04926 -0.00155 -0.03928 -0.06434 0.04942 A6 0.02289 0.00918 0.01303 0.10154 0.00666 D1 0.02405 0.00499 0.00470 -0.01265 -0.03944 D2 -0.00614 0.00666 -0.00837 0.00134 0.04537 D3 0.01084 0.00243 -0.00124 0.01710 0.02585 D4 0.01698 -0.00424 0.00713 0.01576 -0.01953 A2 A3 A4 A5 A6 A2 0.32656 A3 -0.07461 0.32046 A4 -0.00457 0.01472 0.26119 A5 0.03380 -0.04902 -0.02463 0.30050 A6 0.02227 -0.01822 0.03179 -0.02755 0.22594 D1 0.03549 -0.03383 0.03968 -0.04709 0.00139 D2 -0.00128 -0.01730 -0.01068 0.01037 -0.00363 D3 -0.02053 0.01571 -0.00048 -0.01202 0.00149 D4 -0.01925 0.03301 0.01020 -0.02239 0.00512 D1 D2 D3 D4 D1 0.04021 D2 -0.01370 0.10619 D3 -0.00726 -0.00405 0.10853 D4 0.00644 -0.00428 0.00662 0.11686 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07625 0.09768 0.10120 0.12420 0.15738 Eigenvalues --- 0.16715 0.23465 0.33158 0.61459 RFO step: Lambda=-5.07215119D-04 EMin= 7.62533986D-02 Quartic linear search produced a step of 0.97732. Iteration 1 RMS(Cart)= 0.02193684 RMS(Int)= 0.00048415 Iteration 2 RMS(Cart)= 0.00046584 RMS(Int)= 0.00031870 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00031870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41276 -0.00012 -0.00598 -0.02679 -0.03277 4.37998 R2 4.40145 0.00039 -0.02108 0.00589 -0.01519 4.38626 R3 4.41094 -0.00129 -0.04543 0.01723 -0.02821 4.38274 R4 4.27616 0.01340 0.04767 0.01695 0.06462 4.34078 A1 1.82860 0.00332 0.00701 0.02139 0.02805 1.85666 A2 1.93631 -0.00260 0.01702 -0.00714 0.00923 1.94555 A3 1.90537 0.00170 -0.00494 -0.00391 -0.00876 1.89661 A4 1.90161 0.00071 0.01275 0.00127 0.01350 1.91511 A5 1.97573 -0.00504 0.00538 -0.01783 -0.01231 1.96342 A6 1.91507 0.00182 -0.03398 0.00636 -0.02782 1.88725 D1 2.00434 0.00298 0.02460 0.02257 0.04779 2.05212 D2 -2.02939 -0.00221 -0.00873 -0.01334 -0.02173 -2.05112 D3 2.12545 -0.00098 -0.00402 -0.00731 -0.01110 2.11436 D4 -2.12834 0.00123 0.00471 0.00603 0.01064 -2.11771 Item Value Threshold Converged? Maximum Force 0.013403 0.000450 NO RMS Force 0.004205 0.000300 NO Maximum Displacement 0.061470 0.001800 NO RMS Displacement 0.021929 0.001200 NO Predicted change in Energy=-5.929495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.356494 -1.100163 -0.342457 2 35 0 -0.404335 -1.363675 0.878924 3 35 0 -3.635431 0.465835 0.797504 4 35 0 -3.528118 -3.094590 -0.511129 5 35 0 -1.808935 -0.411129 -2.464205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.317787 0.000000 3 Br 2.321108 3.713989 0.000000 4 Br 2.319244 3.832276 3.794821 0.000000 5 Br 2.297042 3.749235 3.839778 3.737788 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.014906 -0.003973 0.012335 2 35 0 1.191504 1.234520 -1.531313 3 35 0 1.542295 -1.184570 1.264875 4 35 0 -1.463442 -1.483666 -1.032244 5 35 0 -1.264820 1.435192 1.294101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4615902 0.4501819 0.4348015 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1445.9198078454 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.66D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995792 -0.058822 -0.001390 -0.070258 Ang= -10.52 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6706484 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000584662 -0.000968805 0.004575118 2 35 0.002352376 -0.002042779 0.001097440 3 35 -0.001916951 0.001475446 -0.000991657 4 35 -0.000551555 -0.001748613 0.000903954 5 35 0.000700792 0.003284750 -0.005584855 ------------------------------------------------------------------- Cartesian Forces: Max 0.005584855 RMS 0.002402893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006311027 RMS 0.002851596 Search for a local minimum. Step number 8 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.58D-04 DEPred=-5.93D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.4000D+00 3.1926D-01 Trust test= 1.28D+00 RLast= 1.06D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20020 R2 0.04768 0.13062 R3 0.04650 0.02454 0.12826 R4 0.07421 0.04177 0.02607 0.23118 A1 0.06234 0.06397 0.02720 0.03230 0.34758 A2 -0.08076 -0.03808 -0.01819 -0.08478 -0.09343 A3 0.06370 0.01577 -0.00181 0.04754 0.09222 A4 -0.01093 -0.02198 0.00702 -0.04034 -0.07430 A5 -0.05950 -0.00706 -0.05169 -0.01776 0.07311 A6 0.03622 0.01519 0.02356 0.08727 0.00405 D1 0.01502 -0.00135 -0.00234 -0.01446 -0.04130 D2 -0.00471 0.00759 -0.00758 0.00930 0.05183 D3 0.01233 0.00327 0.00068 0.01531 0.02713 D4 0.01704 -0.00432 0.00826 0.00601 -0.02470 A2 A3 A4 A5 A6 A2 0.32417 A3 -0.07474 0.31936 A4 0.00007 0.01328 0.26170 A5 0.02550 -0.04865 -0.01895 0.28238 A6 0.01763 -0.01455 0.02780 -0.02820 0.23288 D1 0.03802 -0.03582 0.04043 -0.04518 0.00028 D2 -0.00502 -0.01639 -0.01021 0.00471 -0.00159 D3 -0.02183 0.01597 -0.00089 -0.01350 0.00316 D4 -0.01681 0.03236 0.00932 -0.01821 0.00475 D1 D2 D3 D4 D1 0.04252 D2 -0.01446 0.10532 D3 -0.00815 -0.00392 0.10875 D4 0.00631 -0.00328 0.00671 0.11595 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06109 0.09875 0.10217 0.12309 0.15884 Eigenvalues --- 0.17120 0.23543 0.32513 0.53852 RFO step: Lambda=-2.37074667D-04 EMin= 6.10871952D-02 Quartic linear search produced a step of 0.42238. Iteration 1 RMS(Cart)= 0.01847543 RMS(Int)= 0.00019287 Iteration 2 RMS(Cart)= 0.00015881 RMS(Int)= 0.00010844 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37998 0.00279 -0.01384 0.00196 -0.01188 4.36810 R2 4.38626 0.00156 -0.00642 0.00181 -0.00461 4.38165 R3 4.38274 0.00172 -0.01191 0.00947 -0.00245 4.38029 R4 4.34078 0.00631 0.02729 0.00371 0.03101 4.37179 A1 1.85666 0.00262 0.01185 0.01265 0.02442 1.88108 A2 1.94555 -0.00307 0.00390 -0.00776 -0.00404 1.94150 A3 1.89661 0.00181 -0.00370 -0.00122 -0.00489 1.89172 A4 1.91511 -0.00023 0.00570 -0.00245 0.00300 1.91811 A5 1.96342 -0.00487 -0.00520 -0.01325 -0.01845 1.94497 A6 1.88725 0.00356 -0.01175 0.01147 -0.00039 1.88686 D1 2.05212 0.00121 0.02018 0.00935 0.02971 2.08183 D2 -2.05112 -0.00149 -0.00918 -0.00695 -0.01600 -2.06713 D3 2.11436 -0.00054 -0.00469 -0.00330 -0.00795 2.10641 D4 -2.11771 0.00095 0.00449 0.00365 0.00806 -2.10965 Item Value Threshold Converged? Maximum Force 0.006311 0.000450 NO RMS Force 0.002852 0.000300 NO Maximum Displacement 0.031610 0.001800 NO RMS Displacement 0.018440 0.001200 NO Predicted change in Energy=-1.837299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.355421 -1.102144 -0.327429 2 35 0 -0.398291 -1.379792 0.870730 3 35 0 -3.646547 0.473005 0.780777 4 35 0 -3.522788 -3.096976 -0.502880 5 35 0 -1.810266 -0.397815 -2.462561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.311500 0.000000 3 Br 2.318668 3.740604 0.000000 4 Br 2.317948 3.820733 3.795768 0.000000 5 Br 2.313452 3.750837 3.827466 3.749474 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.001683 -0.009858 0.001957 2 35 0 1.100083 1.324240 -1.530794 3 35 0 1.597808 -1.215659 1.169817 4 35 0 -1.470772 -1.461145 -1.050860 5 35 0 -1.226493 1.356226 1.411110 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4569880 0.4497707 0.4375272 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1444.7812700585 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.66D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.021920 -0.018776 -0.008130 Ang= -3.44 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6709234 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000542744 0.000076834 0.000132257 2 35 0.002922745 -0.001706151 0.001977956 3 35 -0.001678860 0.001426915 -0.000214838 4 35 -0.000750716 -0.001843448 0.000846252 5 35 0.000049575 0.002045851 -0.002741627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002922745 RMS 0.001569862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003704868 RMS 0.002177846 Search for a local minimum. Step number 9 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.75D-04 DEPred=-1.84D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 2.4000D+00 1.7449D-01 Trust test= 1.50D+00 RLast= 5.82D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20919 R2 0.05168 0.13341 R3 0.05302 0.02841 0.13108 R4 0.01718 0.01525 0.00191 0.16992 A1 0.04102 0.05358 0.01376 -0.01570 0.30607 A2 -0.06543 -0.02917 -0.00868 -0.03005 -0.05715 A3 0.05882 0.01224 -0.00327 0.01195 0.07667 A4 -0.01227 -0.02198 0.00673 -0.03200 -0.07122 A5 -0.03493 0.00538 -0.03619 0.02999 0.11541 A6 0.02371 0.00755 0.01380 0.05398 -0.02333 D1 -0.00388 -0.01162 -0.01079 -0.01951 -0.04572 D2 0.00232 0.01101 -0.00372 0.01141 0.05661 D3 0.01475 0.00427 0.00195 0.00803 0.02475 D4 0.01242 -0.00674 0.00566 -0.00338 -0.03186 A2 A3 A4 A5 A6 A2 0.29446 A3 -0.06219 0.31318 A4 -0.00118 0.01312 0.26229 A5 -0.01160 -0.03233 -0.02220 0.23970 A6 0.03887 -0.02227 0.02867 -0.00086 0.21715 D1 0.04538 -0.04347 0.04212 -0.04232 -0.00092 D2 -0.01034 -0.01314 -0.01118 0.00031 0.00172 D3 -0.02071 0.01610 -0.00132 -0.01069 0.00203 D4 -0.01038 0.02923 0.00986 -0.01100 0.00031 D1 D2 D3 D4 D1 0.04649 D2 -0.01607 0.10556 D3 -0.01059 -0.00291 0.10926 D4 0.00547 -0.00251 0.00621 0.11468 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05305 0.09854 0.10251 0.11531 0.15965 Eigenvalues --- 0.18611 0.23177 0.29995 0.40328 RFO step: Lambda=-1.46539541D-04 EMin= 5.30515012D-02 Quartic linear search produced a step of 0.86671. Iteration 1 RMS(Cart)= 0.02429453 RMS(Int)= 0.00017485 Iteration 2 RMS(Cart)= 0.00018373 RMS(Int)= 0.00002346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36810 0.00370 -0.01030 0.01279 0.00249 4.37059 R2 4.38165 0.00180 -0.00400 0.00529 0.00129 4.38294 R3 4.38029 0.00190 -0.00212 0.00552 0.00340 4.38368 R4 4.37179 0.00316 0.02688 -0.00256 0.02432 4.39611 A1 1.88108 0.00159 0.02117 0.00369 0.02487 1.90594 A2 1.94150 -0.00258 -0.00350 -0.00676 -0.01028 1.93123 A3 1.89172 0.00192 -0.00424 0.00260 -0.00160 1.89012 A4 1.91811 -0.00038 0.00260 -0.00293 -0.00038 1.91774 A5 1.94497 -0.00354 -0.01599 -0.00707 -0.02305 1.92192 A6 1.88686 0.00290 -0.00034 0.01023 0.00988 1.89674 D1 2.08183 0.00011 0.02575 -0.00159 0.02419 2.10602 D2 -2.06713 -0.00106 -0.01387 -0.00198 -0.01581 -2.08294 D3 2.10641 -0.00031 -0.00689 -0.00068 -0.00756 2.09885 D4 -2.10965 0.00076 0.00699 0.00130 0.00825 -2.10140 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.002178 0.000300 NO Maximum Displacement 0.043038 0.001800 NO RMS Displacement 0.024343 0.001200 NO Predicted change in Energy=-1.459984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.353595 -1.104382 -0.318287 2 35 0 -0.388954 -1.402054 0.865225 3 35 0 -3.659880 0.481239 0.758197 4 35 0 -3.518297 -3.103485 -0.486453 5 35 0 -1.812586 -0.375040 -2.460046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.312817 0.000000 3 Br 2.319351 3.775871 0.000000 4 Br 2.319746 3.809815 3.797294 0.000000 5 Br 2.326319 3.760174 3.808254 3.774775 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.003594 -0.012079 -0.007200 2 35 0 1.043047 1.311100 -1.593976 3 35 0 1.567630 -1.439831 0.938690 4 35 0 -1.711478 -1.244928 -0.966279 5 35 0 -0.900534 1.378145 1.624239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4498634 0.4484691 0.4408279 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1442.1005491161 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.66D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996743 -0.028473 -0.055908 0.050666 Ang= -9.25 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6711202 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000204710 0.000692601 -0.002300028 2 35 0.002209218 -0.001051742 0.001949013 3 35 -0.001052624 0.000953608 0.000385885 4 35 -0.000570450 -0.001273080 0.000534738 5 35 -0.000381433 0.000678613 -0.000569608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300028 RMS 0.001181130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009348 RMS 0.001326974 Search for a local minimum. Step number 10 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.97D-04 DEPred=-1.46D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-02 DXNew= 2.4000D+00 1.6230D-01 Trust test= 1.35D+00 RLast= 5.41D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18327 R2 0.03999 0.12860 R3 0.03374 0.01999 0.11887 R4 -0.00236 0.00639 -0.00317 0.15955 A1 0.01359 0.04092 -0.00130 -0.02177 0.28845 A2 -0.03184 -0.01288 0.01046 -0.01108 -0.03267 A3 0.04175 0.00368 -0.01397 -0.01065 0.05930 A4 -0.00508 -0.01834 0.01113 -0.02746 -0.06577 A5 -0.00006 0.02176 -0.01897 0.03159 0.13217 A6 -0.01023 -0.00899 -0.00300 0.04962 -0.03942 D1 -0.01039 -0.01544 -0.01034 -0.02010 -0.04205 D2 0.00530 0.01249 -0.00348 0.00971 0.05561 D3 0.01253 0.00324 -0.00051 0.00420 0.02056 D4 0.00723 -0.00925 0.00298 -0.00551 -0.03505 A2 A3 A4 A5 A6 A2 0.26392 A3 -0.04256 0.30244 A4 -0.00721 0.01641 0.26118 A5 -0.03775 -0.01071 -0.02838 0.22704 A6 0.06169 -0.04055 0.03372 0.01165 0.20661 D1 0.04468 -0.04869 0.04198 -0.05050 0.00738 D2 -0.01089 -0.01060 -0.01143 0.00329 -0.00091 D3 -0.01669 0.01513 -0.00061 -0.00474 -0.00335 D4 -0.00581 0.02573 0.01082 -0.00803 -0.00244 D1 D2 D3 D4 D1 0.05020 D2 -0.01810 0.10656 D3 -0.01219 -0.00205 0.10936 D4 0.00591 -0.00266 0.00546 0.11407 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05720 0.09752 0.10049 0.10784 0.15969 Eigenvalues --- 0.18865 0.20492 0.25825 0.35392 RFO step: Lambda=-7.37302387D-05 EMin= 5.72021497D-02 Quartic linear search produced a step of 0.51010. Iteration 1 RMS(Cart)= 0.01630699 RMS(Int)= 0.00006545 Iteration 2 RMS(Cart)= 0.00008085 RMS(Int)= 0.00002636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37059 0.00301 0.00127 0.01025 0.01152 4.38211 R2 4.38294 0.00142 0.00066 0.00526 0.00592 4.38886 R3 4.38368 0.00134 0.00173 0.00549 0.00722 4.39091 R4 4.39611 0.00065 0.01240 -0.00803 0.00438 4.40048 A1 1.90594 0.00038 0.01268 -0.00282 0.00988 1.91582 A2 1.93123 -0.00161 -0.00524 -0.00516 -0.01043 1.92080 A3 1.89012 0.00176 -0.00082 0.00466 0.00386 1.89398 A4 1.91774 -0.00030 -0.00019 -0.00290 -0.00305 1.91468 A5 1.92192 -0.00156 -0.01176 -0.00110 -0.01280 1.90912 A6 1.89674 0.00133 0.00504 0.00745 0.01251 1.90926 D1 2.10602 -0.00076 0.01234 -0.00873 0.00364 2.10966 D2 -2.08294 -0.00062 -0.00807 0.00125 -0.00681 -2.08974 D3 2.09885 -0.00013 -0.00386 0.00083 -0.00299 2.09586 D4 -2.10140 0.00049 0.00421 -0.00042 0.00381 -2.09758 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.032647 0.001800 NO RMS Displacement 0.016351 0.001200 NO Predicted change in Energy=-6.147394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.351558 -1.104962 -0.320127 2 35 0 -0.383610 -1.416944 0.866126 3 35 0 -3.666834 0.485688 0.744677 4 35 0 -3.516278 -3.109739 -0.472665 5 35 0 -1.815031 -0.357764 -2.459374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.318911 0.000000 3 Br 2.322483 3.796620 0.000000 4 Br 2.323569 3.804146 3.798906 0.000000 5 Br 2.328635 3.772239 3.795593 3.796659 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.008483 -0.001706 -0.008158 2 35 0 1.478281 0.172774 -1.779157 3 35 0 -0.827439 -2.171279 0.119104 4 35 0 -1.770520 1.485028 -0.297670 5 35 0 1.122828 0.514110 1.960753 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4469855 0.4453827 0.4422712 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1439.6827162282 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.66D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.794917 -0.153911 -0.145508 0.568547 Ang= -74.71 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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 canonical form, NReq=48791906. 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) = -10529.6712014 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000004695 0.000547212 -0.001799699 2 35 0.001009837 -0.000487135 0.001231717 3 35 -0.000443584 0.000376381 0.000444226 4 35 -0.000159862 -0.000413255 0.000179881 5 35 -0.000401696 -0.000023202 -0.000056125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799699 RMS 0.000694842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552619 RMS 0.000683523 Search for a local minimum. Step number 11 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -8.13D-05 DEPred=-6.15D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 2.4000D+00 8.8642D-02 Trust test= 1.32D+00 RLast= 2.95D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.13927 R2 0.01874 0.11859 R3 0.01326 0.01063 0.11324 R4 0.00093 0.00859 -0.00048 0.15976 A1 0.00071 0.03503 -0.00518 -0.02161 0.28456 A2 0.00051 0.00240 0.02406 -0.00725 -0.02153 A3 0.00679 -0.01315 -0.03276 -0.01780 0.04494 A4 0.00296 -0.01452 0.01437 -0.02730 -0.06346 A5 0.00739 0.02464 -0.02315 0.02998 0.13124 A6 -0.02113 -0.01346 0.00043 0.05093 -0.03899 D1 0.00047 -0.00990 -0.00264 -0.02069 -0.03767 D2 0.00227 0.01085 -0.00688 0.01125 0.05423 D3 0.00564 -0.00021 -0.00517 0.00463 0.01782 D4 0.00337 -0.01106 0.00171 -0.00662 -0.03641 A2 A3 A4 A5 A6 A2 0.23892 A3 -0.01574 0.27943 A4 -0.01273 0.02255 0.25986 A5 -0.04511 0.00730 -0.02930 0.24128 A6 0.07029 -0.06032 0.03500 -0.00331 0.22236 D1 0.03776 -0.04500 0.03990 -0.05759 0.01566 D2 -0.00956 -0.00956 -0.01071 0.00689 -0.00528 D3 -0.01195 0.01201 0.00075 -0.00063 -0.00824 D4 -0.00239 0.02158 0.01146 -0.00751 -0.00296 D1 D2 D3 D4 D1 0.04910 D2 -0.01812 0.10666 D3 -0.01136 -0.00203 0.10877 D4 0.00676 -0.00274 0.00485 0.11355 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06163 0.09366 0.09906 0.10530 0.15702 Eigenvalues --- 0.16138 0.18595 0.25011 0.33898 RFO step: Lambda=-2.40058753D-05 EMin= 6.16320710D-02 Quartic linear search produced a step of 0.47609. Iteration 1 RMS(Cart)= 0.00681900 RMS(Int)= 0.00002925 Iteration 2 RMS(Cart)= 0.00002723 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38211 0.00155 0.00548 0.00541 0.01089 4.39300 R2 4.38886 0.00071 0.00282 0.00293 0.00575 4.39461 R3 4.39091 0.00042 0.00344 0.00114 0.00457 4.39548 R4 4.40048 -0.00005 0.00208 -0.00500 -0.00291 4.39757 A1 1.91582 -0.00024 0.00470 -0.00584 -0.00115 1.91467 A2 1.92080 -0.00073 -0.00496 -0.00097 -0.00597 1.91483 A3 1.89398 0.00136 0.00184 0.00428 0.00613 1.90011 A4 1.91468 -0.00011 -0.00145 -0.00090 -0.00234 1.91234 A5 1.90912 -0.00022 -0.00609 0.00375 -0.00231 1.90681 A6 1.90926 -0.00004 0.00596 -0.00023 0.00574 1.91499 D1 2.10966 -0.00083 0.00173 -0.00843 -0.00666 2.10300 D2 -2.08974 -0.00039 -0.00324 0.00232 -0.00091 -2.09065 D3 2.09586 -0.00009 -0.00142 0.00127 -0.00013 2.09573 D4 -2.09758 0.00030 0.00182 -0.00105 0.00078 -2.09681 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.011415 0.001800 NO RMS Displacement 0.006824 0.001200 NO Predicted change in Energy=-2.104460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.349953 -1.104212 -0.325167 2 35 0 -0.382421 -1.422530 0.871328 3 35 0 -3.667886 0.487021 0.742119 4 35 0 -3.515115 -3.112278 -0.467635 5 35 0 -1.817937 -0.351724 -2.462008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.324674 0.000000 3 Br 2.325526 3.802284 0.000000 4 Br 2.325990 3.802872 3.800236 0.000000 5 Br 2.327094 3.783973 3.793710 3.805075 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.005836 0.001369 -0.002563 2 35 0 1.278880 1.066835 -1.620708 3 35 0 -0.596640 -2.122281 -0.743597 4 35 0 -1.927604 1.242988 0.416268 5 35 0 1.247532 -0.188051 1.948989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4455122 0.4442476 0.4420662 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1438.1676012547 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.67D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975630 -0.208713 -0.035713 -0.057535 Ang= -25.35 deg. Keep R1 ints in memory in canonical form, NReq=48791906. 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) = -10529.6712291 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000147956 0.000288893 -0.000532021 2 35 0.000083088 -0.000174250 0.000447409 3 35 -0.000058478 -0.000035265 0.000189968 4 35 0.000088130 0.000086681 -0.000006811 5 35 -0.000260697 -0.000166059 -0.000098544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532021 RMS 0.000229080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859756 RMS 0.000346039 Search for a local minimum. Step number 12 out of a maximum of 24 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 5 6 7 8 9 10 11 12 DE= -2.77D-05 DEPred=-2.10D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 2.4000D+00 5.5738D-02 Trust test= 1.31D+00 RLast= 1.86D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12921 R2 0.01556 0.11831 R3 0.01811 0.01485 0.12213 R4 0.00284 0.00887 -0.00440 0.16347 A1 -0.00070 0.03433 -0.00665 -0.02074 0.28387 A2 0.01915 0.01062 0.02970 -0.01029 -0.01897 A3 -0.03018 -0.03049 -0.04606 -0.01118 0.04195 A4 0.00585 -0.01341 0.01437 -0.02722 -0.06292 A5 -0.01296 0.01344 -0.03386 0.03492 0.13240 A6 0.00288 0.00001 0.01430 0.04593 -0.03993 D1 0.01185 -0.00464 -0.00083 -0.02144 -0.03674 D2 -0.00151 0.00859 -0.00861 0.01270 0.05493 D3 -0.00091 -0.00363 -0.00782 0.00622 0.01787 D4 0.00060 -0.01223 0.00079 -0.00649 -0.03705 A2 A3 A4 A5 A6 A2 0.22194 A3 0.00952 0.24292 A4 -0.01614 0.02825 0.25930 A5 -0.04270 0.00585 -0.02762 0.24510 A6 0.06730 -0.05948 0.03299 -0.01014 0.23223 D1 0.02875 -0.02964 0.03821 -0.05246 0.00997 D2 -0.00992 -0.00950 -0.01051 0.00599 -0.00505 D3 -0.00912 0.00759 0.00154 -0.00143 -0.00785 D4 0.00080 0.01709 0.01205 -0.00741 -0.00280 D1 D2 D3 D4 D1 0.04330 D2 -0.01686 0.10580 D3 -0.00877 -0.00254 0.10794 D4 0.00809 -0.00238 0.00452 0.11286 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.05337 0.09291 0.09936 0.10576 0.13757 Eigenvalues --- 0.15939 0.18568 0.25218 0.32781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.98984531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35601 -0.35601 Iteration 1 RMS(Cart)= 0.00390410 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39300 0.00032 0.00388 0.00046 0.00434 4.39734 R2 4.39461 0.00010 0.00205 0.00009 0.00214 4.39675 R3 4.39548 -0.00012 0.00163 -0.00084 0.00079 4.39628 R4 4.39757 -0.00002 -0.00104 -0.00075 -0.00179 4.39578 A1 1.91467 -0.00028 -0.00041 -0.00316 -0.00358 1.91109 A2 1.91483 -0.00026 -0.00213 0.00030 -0.00184 1.91298 A3 1.90011 0.00086 0.00218 0.00255 0.00473 1.90484 A4 1.91234 0.00001 -0.00083 0.00008 -0.00076 1.91158 A5 1.90681 0.00018 -0.00082 0.00279 0.00197 1.90878 A6 1.91499 -0.00050 0.00204 -0.00254 -0.00049 1.91450 D1 2.10300 -0.00050 -0.00237 -0.00366 -0.00602 2.09698 D2 -2.09065 -0.00028 -0.00032 0.00066 0.00034 -2.09031 D3 2.09573 -0.00009 -0.00005 0.00039 0.00035 2.09608 D4 -2.09681 0.00019 0.00028 -0.00027 0.00001 -2.09679 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.008853 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-5.310833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.348917 -1.103139 -0.327981 2 35 0 -0.383490 -1.422965 0.876012 3 35 0 -3.666438 0.486759 0.744259 4 35 0 -3.514032 -3.111867 -0.468334 5 35 0 -1.820434 -0.352512 -2.465320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326971 0.000000 3 Br 2.326658 3.800283 0.000000 4 Br 2.326409 3.802624 3.800490 0.000000 5 Br 2.326146 3.791462 3.796513 3.803981 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.003692 0.000754 0.000251 2 35 0 1.152365 1.177726 -1.640805 3 35 0 -0.337480 -2.190958 -0.705667 4 35 0 -2.061388 1.015517 0.385382 5 35 0 1.247875 -0.002565 1.960997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4446219 0.4437058 0.4426513 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.7124615747 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.67D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998210 0.009774 0.002392 -0.058959 Ang= 6.86 deg. Keep R1 ints in memory in canonical form, NReq=48791906. 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) = -10529.6712354 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000214989 0.000174596 0.000084335 2 35 -0.000219989 -0.000084202 0.000051363 3 35 0.000037948 -0.000139792 -0.000003335 4 35 0.000114582 0.000152945 -0.000025693 5 35 -0.000147530 -0.000103547 -0.000106670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219989 RMS 0.000127536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482517 RMS 0.000204936 Search for a local minimum. Step number 13 out of a maximum of 24 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 5 6 7 8 9 10 11 12 13 DE= -6.35D-06 DEPred=-5.31D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 2.4000D+00 3.1031D-02 Trust test= 1.19D+00 RLast= 1.03D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15650 R2 0.03054 0.12684 R3 0.03010 0.02132 0.12378 R4 -0.00186 0.00601 -0.00520 0.16365 A1 -0.01081 0.02804 -0.01232 -0.01830 0.28845 A2 0.02948 0.01492 0.02905 -0.01337 -0.02361 A3 -0.04300 -0.03361 -0.03759 -0.00885 0.04707 A4 0.00730 -0.01282 0.01453 -0.02763 -0.06340 A5 -0.02037 0.01152 -0.02772 0.03314 0.13491 A6 0.01494 0.00364 0.00733 0.04714 -0.04352 D1 0.00428 -0.01001 -0.00790 -0.02013 -0.03346 D2 -0.00219 0.00792 -0.00859 0.01184 0.05555 D3 -0.00319 -0.00475 -0.00726 0.00609 0.01907 D4 -0.00101 -0.01267 0.00133 -0.00575 -0.03648 A2 A3 A4 A5 A6 A2 0.21165 A3 0.03485 0.18554 A4 -0.01776 0.03171 0.25902 A5 -0.03310 -0.01858 -0.02687 0.23072 A6 0.05226 -0.02339 0.03144 0.00826 0.20749 D1 0.01722 -0.00905 0.03670 -0.04365 -0.00362 D2 -0.01259 -0.00598 -0.01107 0.00519 -0.00511 D3 -0.00828 0.00379 0.00155 -0.00447 -0.00411 D4 0.00431 0.00977 0.01262 -0.00966 0.00100 D1 D2 D3 D4 D1 0.04089 D2 -0.01751 0.10469 D3 -0.00676 -0.00281 0.10743 D4 0.01074 -0.00154 0.00428 0.11178 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.05182 0.08605 0.09943 0.10755 0.12143 Eigenvalues --- 0.15926 0.18987 0.23244 0.30721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.39833689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80218 -1.02151 0.21933 Iteration 1 RMS(Cart)= 0.00321854 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39734 -0.00015 0.00109 -0.00094 0.00015 4.39749 R2 4.39675 -0.00012 0.00045 -0.00050 -0.00005 4.39670 R3 4.39628 -0.00019 -0.00037 -0.00012 -0.00049 4.39579 R4 4.39578 0.00003 -0.00080 0.00085 0.00005 4.39583 A1 1.91109 -0.00011 -0.00262 0.00082 -0.00181 1.90928 A2 1.91298 -0.00014 -0.00017 -0.00110 -0.00126 1.91172 A3 1.90484 0.00048 0.00245 0.00138 0.00383 1.90867 A4 1.91158 0.00002 -0.00009 -0.00021 -0.00030 1.91128 A5 1.90878 0.00010 0.00209 -0.00058 0.00150 1.91028 A6 1.91450 -0.00035 -0.00166 -0.00029 -0.00194 1.91255 D1 2.09698 -0.00021 -0.00337 0.00019 -0.00318 2.09380 D2 -2.09031 -0.00022 0.00047 -0.00148 -0.00102 -2.09133 D3 2.09608 -0.00009 0.00031 -0.00068 -0.00038 2.09570 D4 -2.09679 0.00013 -0.00016 0.00080 0.00064 -2.09615 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.006089 0.001800 NO RMS Displacement 0.003218 0.001200 NO Predicted change in Energy=-1.731261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.347811 -1.102001 -0.328902 2 35 0 -0.385098 -1.423464 0.879235 3 35 0 -3.665181 0.486326 0.745791 4 35 0 -3.512425 -3.110704 -0.469482 5 35 0 -1.822796 -0.353880 -2.468005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.327052 0.000000 3 Br 2.326631 3.797901 0.000000 4 Br 2.326151 3.800789 3.799849 0.000000 5 Br 2.326174 3.796709 3.798527 3.801187 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.001848 0.000640 0.000695 2 35 0 0.997539 0.451922 -2.051801 3 35 0 0.077958 -2.287903 0.412297 4 35 0 -2.218246 0.705452 -0.041717 5 35 0 1.143436 1.130292 1.680963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4440559 0.4435862 0.4433804 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.7367177671 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.67D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966247 0.241563 -0.000525 -0.089522 Ang= 29.86 deg. Keep R1 ints in memory in canonical form, NReq=48791906. 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) = -10529.6712389 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000163826 0.000131685 0.000151796 2 35 -0.000162776 -0.000044585 -0.000067155 3 35 0.000020451 -0.000096956 -0.000061810 4 35 0.000049502 0.000067202 -0.000019602 5 35 -0.000071004 -0.000057345 -0.000003229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163826 RMS 0.000092932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168401 RMS 0.000094157 Search for a local minimum. Step number 14 out of a maximum of 24 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 5 6 7 8 9 10 11 12 13 14 DE= -3.43D-06 DEPred=-1.73D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-03 DXNew= 2.4000D+00 1.8395D-02 Trust test= 1.98D+00 RLast= 6.13D-03 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.15102 R2 0.02498 0.12259 R3 0.01473 0.01191 0.11367 R4 0.00802 0.01212 -0.00133 0.16425 A1 -0.01885 0.02479 -0.00692 -0.02617 0.29846 A2 0.02057 0.00812 0.01762 -0.00920 -0.02375 A3 -0.01267 -0.01346 -0.01700 -0.00980 0.03436 A4 0.00868 -0.01242 0.01316 -0.02651 -0.06555 A5 -0.00681 0.02035 -0.01859 0.03070 0.12930 A6 -0.00963 -0.01257 -0.00843 0.04829 -0.03232 D1 -0.00800 -0.01621 -0.00700 -0.02673 -0.02259 D2 -0.00795 0.00428 -0.01030 0.00895 0.05944 D3 -0.00416 -0.00520 -0.00591 0.00365 0.02084 D4 0.00379 -0.00948 0.00439 -0.00530 -0.03861 A2 A3 A4 A5 A6 A2 0.20258 A3 0.06039 0.13646 A4 -0.01823 0.03589 0.25932 A5 -0.02201 -0.03730 -0.02535 0.22328 A6 0.02948 0.01555 0.02785 0.02170 0.18058 D1 0.01134 -0.00724 0.03389 -0.04424 -0.00458 D2 -0.01814 0.00210 -0.01251 0.00675 -0.00981 D3 -0.00919 0.00306 0.00093 -0.00580 -0.00233 D4 0.00895 0.00096 0.01344 -0.01255 0.00748 D1 D2 D3 D4 D1 0.04832 D2 -0.01718 0.10311 D3 -0.00573 -0.00274 0.10751 D4 0.01145 0.00010 0.00429 0.11015 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.05759 0.07952 0.09648 0.10370 0.11111 Eigenvalues --- 0.15917 0.17951 0.18961 0.29553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-3.53147068D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.09301 -1.71430 0.72373 -0.10244 Iteration 1 RMS(Cart)= 0.00162418 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39749 -0.00017 -0.00141 -0.00005 -0.00146 4.39603 R2 4.39670 -0.00011 -0.00079 -0.00016 -0.00096 4.39574 R3 4.39579 -0.00008 -0.00056 0.00022 -0.00034 4.39545 R4 4.39583 -0.00003 0.00087 -0.00063 0.00025 4.39608 A1 1.90928 0.00001 0.00013 0.00032 0.00045 1.90974 A2 1.91172 -0.00006 -0.00084 -0.00011 -0.00096 1.91077 A3 1.90867 0.00017 0.00187 0.00010 0.00197 1.91064 A4 1.91128 0.00000 -0.00010 -0.00015 -0.00025 1.91103 A5 1.91028 0.00002 0.00018 0.00004 0.00022 1.91050 A6 1.91255 -0.00014 -0.00123 -0.00020 -0.00143 1.91112 D1 2.09380 -0.00002 -0.00042 0.00023 -0.00018 2.09362 D2 -2.09133 -0.00013 -0.00142 -0.00047 -0.00189 -2.09322 D3 2.09570 -0.00006 -0.00064 -0.00020 -0.00084 2.09487 D4 -2.09615 0.00007 0.00078 0.00028 0.00105 -2.09510 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.002772 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-4.395131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.346943 -1.101137 -0.328614 2 35 0 -0.385939 -1.424479 0.880305 3 35 0 -3.664996 0.486126 0.745717 4 35 0 -3.511171 -3.109811 -0.469849 5 35 0 -1.824263 -0.354421 -2.468922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326279 0.000000 3 Br 2.326125 3.797466 0.000000 4 Br 2.325972 3.798729 3.798951 0.000000 5 Br 2.326305 3.798832 3.798515 3.799227 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000549 0.000385 0.000086 2 35 0 0.524753 -1.325570 -1.837705 3 35 0 0.941789 -0.924024 1.915372 4 35 0 -2.311156 0.106003 0.245215 5 35 0 0.844818 2.143449 -0.322914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438844 0.4438559 0.4436606 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.9412468059 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.67D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871509 0.451137 -0.136125 -0.135710 Ang= 58.73 deg. Keep R1 ints in memory in canonical form, NReq=48791906. 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) = -10529.6712395 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000060350 0.000061447 0.000015333 2 35 -0.000015140 -0.000015634 -0.000029607 3 35 -0.000022821 -0.000010680 -0.000015365 4 35 -0.000006174 -0.000004038 -0.000009303 5 35 -0.000016215 -0.000031095 0.000038942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061447 RMS 0.000029168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049453 RMS 0.000025349 Search for a local minimum. Step number 15 out of a maximum of 24 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 5 6 7 8 9 10 11 12 13 14 15 DE= -5.91D-07 DEPred=-4.40D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 3.97D-03 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.12211 R2 0.00909 0.11488 R3 0.00932 0.01133 0.11959 R4 -0.00250 0.00369 -0.01064 0.16629 A1 0.00501 0.04143 0.00763 -0.02784 0.29386 A2 0.00717 0.00038 0.01248 -0.01274 -0.01247 A3 -0.00185 -0.00997 -0.01939 0.00464 0.01085 A4 0.00258 -0.01711 0.00825 -0.02510 -0.06565 A5 -0.00396 0.02226 -0.01771 0.03218 0.12686 A6 -0.02147 -0.01786 -0.00786 0.03606 -0.01569 D1 0.00480 -0.00666 0.00183 -0.03139 -0.02067 D2 -0.01070 0.00429 -0.00720 0.00103 0.06899 D3 -0.00345 -0.00396 -0.00344 -0.00003 0.02420 D4 0.00725 -0.00825 0.00376 -0.00106 -0.04479 A2 A3 A4 A5 A6 A2 0.19754 A3 0.06511 0.13808 A4 -0.02102 0.04349 0.25980 A5 -0.02038 -0.03987 -0.02470 0.22287 A6 0.02230 0.02464 0.02239 0.02429 0.16672 D1 0.01613 -0.01630 0.03212 -0.04499 -0.00163 D2 -0.02081 0.00372 -0.01601 0.00791 -0.01522 D3 -0.00983 0.00316 -0.00051 -0.00546 -0.00405 D4 0.01098 -0.00056 0.01550 -0.01338 0.01117 D1 D2 D3 D4 D1 0.04761 D2 -0.01537 0.10149 D3 -0.00551 -0.00319 0.10737 D4 0.00985 0.00128 0.00460 0.10928 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.05130 0.06503 0.09632 0.10417 0.12163 Eigenvalues --- 0.13999 0.15982 0.19923 0.29315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.72551676D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.86445 -1.63816 1.14142 -0.42507 0.05736 Iteration 1 RMS(Cart)= 0.00044987 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39603 -0.00003 -0.00041 -0.00003 -0.00044 4.39559 R2 4.39574 0.00000 -0.00033 0.00024 -0.00009 4.39565 R3 4.39545 0.00001 0.00011 0.00002 0.00013 4.39558 R4 4.39608 -0.00005 -0.00032 0.00007 -0.00025 4.39583 A1 1.90974 0.00003 0.00054 0.00013 0.00067 1.91041 A2 1.91077 0.00000 -0.00019 0.00003 -0.00016 1.91061 A3 1.91064 0.00000 0.00013 -0.00004 0.00009 1.91074 A4 1.91103 -0.00001 -0.00013 -0.00006 -0.00018 1.91084 A5 1.91050 0.00001 -0.00011 0.00007 -0.00004 1.91046 A6 1.91112 -0.00003 -0.00024 -0.00014 -0.00038 1.91074 D1 2.09362 0.00003 0.00047 0.00014 0.00061 2.09423 D2 -2.09322 -0.00004 -0.00067 -0.00018 -0.00085 -2.09407 D3 2.09487 -0.00002 -0.00030 -0.00007 -0.00037 2.09450 D4 -2.09510 0.00002 0.00037 0.00011 0.00048 -2.09461 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-2.991714D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3263 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3261 -DE/DX = 0.0 ! ! R3 R(1,4) 2.326 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4198 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.479 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4718 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4938 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4637 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4993 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 119.9556 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -119.9327 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.027 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.346943 -1.101137 -0.328614 2 35 0 -0.385939 -1.424479 0.880305 3 35 0 -3.664996 0.486126 0.745717 4 35 0 -3.511171 -3.109811 -0.469849 5 35 0 -1.824263 -0.354421 -2.468922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326279 0.000000 3 Br 2.326125 3.797466 0.000000 4 Br 2.325972 3.798729 3.798951 0.000000 5 Br 2.326305 3.798832 3.798515 3.799227 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000549 0.000385 0.000086 2 35 0 0.524753 -1.325570 -1.837705 3 35 0 0.941789 -0.924024 1.915372 4 35 0 -2.311156 0.106003 0.245215 5 35 0 0.844818 2.143449 -0.322914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438844 0.4438559 0.4436606 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74105-482.74085-482.74081-482.74078 -61.70516 Alpha occ. eigenvalues -- -61.70301 -61.70296 -61.70293 -56.22088 -56.22083 Alpha occ. eigenvalues -- -56.22080 -56.22066 -56.21943 -56.21942 -56.21939 Alpha occ. eigenvalues -- -56.21925 -56.21924 -56.21922 -56.21898 -56.21898 Alpha occ. eigenvalues -- -55.96945 -8.41365 -8.41304 -8.41299 -8.41296 Alpha occ. eigenvalues -- -6.36177 -6.36171 -6.36168 -6.36166 -6.35609 Alpha occ. eigenvalues -- -6.35609 -6.35603 -6.35603 -6.35601 -6.35600 Alpha occ. eigenvalues -- -6.35598 -6.35598 -4.04475 -2.59825 -2.59825 Alpha occ. eigenvalues -- -2.59825 -2.47833 -2.47828 -2.47825 -2.47823 Alpha occ. eigenvalues -- -2.47663 -2.47663 -2.47658 -2.47658 -2.47655 Alpha occ. eigenvalues -- -2.47655 -2.47653 -2.47653 -2.47209 -2.47209 Alpha occ. eigenvalues -- -2.47204 -2.47204 -2.47201 -2.47201 -2.47199 Alpha occ. eigenvalues -- -2.47199 -0.60894 -0.58944 -0.58939 -0.58935 Alpha occ. eigenvalues -- -0.27587 -0.19806 -0.19803 -0.19800 -0.15119 Alpha occ. eigenvalues -- -0.15118 -0.14413 -0.14412 -0.14410 -0.12455 Alpha occ. eigenvalues -- -0.12454 -0.12450 Alpha virt. eigenvalues -- 0.15199 0.20574 0.20582 0.20587 0.23806 Alpha virt. eigenvalues -- 0.31216 0.31218 0.31218 0.43888 0.43890 Alpha virt. eigenvalues -- 0.46697 0.46699 0.46700 0.54892 0.54893 Alpha virt. eigenvalues -- 0.54895 0.58039 0.60411 0.60412 0.60416 Alpha virt. eigenvalues -- 0.60523 0.60524 0.61492 0.61494 0.61495 Alpha virt. eigenvalues -- 0.62969 0.62971 0.62973 0.65851 0.65853 Alpha virt. eigenvalues -- 0.69315 0.69732 0.69736 0.69736 0.76216 Alpha virt. eigenvalues -- 0.76220 0.76233 0.83718 0.83724 0.83737 Alpha virt. eigenvalues -- 0.91515 0.91522 0.91551 0.93359 0.93362 Alpha virt. eigenvalues -- 1.00505 1.18254 1.18258 1.18269 1.81393 Alpha virt. eigenvalues -- 1.81404 1.81413 1.88520 2.21446 8.87352 Alpha virt. eigenvalues -- 8.87365 8.87373 8.99407 74.94726 74.94993 Alpha virt. eigenvalues -- 74.95231 77.59422 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.74105-482.74085-482.74081-482.74078 -61.70516 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 2 2S -0.00003 0.00000 0.00000 0.00000 -0.00029 3 2PX -0.00001 -0.00004 0.00001 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.00004 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00004 0.00000 6 3S -0.00067 0.00010 -0.00006 -0.00003 -0.00566 7 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 8 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 10 4S 0.00697 -0.00104 0.00061 0.00034 0.06034 11 4PX -0.00032 -0.00190 0.00042 -0.00004 -0.00023 12 4PY 0.00013 -0.00041 -0.00181 -0.00066 0.00010 13 4PZ 0.00006 0.00017 0.00064 -0.00185 0.00006 14 5XX -0.00001 -0.00015 0.00004 0.00003 0.00002 15 5YY 0.00002 0.00010 0.00009 -0.00001 0.00005 16 5ZZ 0.00003 0.00005 -0.00012 -0.00002 0.00006 17 5XY 0.00000 0.00004 0.00009 0.00002 0.00000 18 5XZ 0.00000 0.00003 -0.00005 0.00008 0.00000 19 5YZ 0.00000 -0.00002 0.00000 -0.00014 0.00000 20 2 Br 1S 0.40566 -0.21743 0.31356 0.82437 -0.20663 21 2S 0.01342 -0.00709 0.01019 0.02675 0.57474 22 3S -0.01847 0.00958 -0.01371 -0.03590 -0.14280 23 4S -0.01868 0.00966 -0.01381 -0.03613 -0.20078 24 5S -0.00886 0.00500 -0.00729 -0.01929 -0.09073 25 6S -0.01377 0.00581 -0.00786 -0.01993 -0.13416 26 7PX 0.00000 0.00000 0.00000 -0.00001 -0.00005 27 7PY 0.00001 -0.00001 0.00000 0.00001 0.00012 28 7PZ 0.00001 -0.00001 0.00001 0.00002 0.00017 29 8PX 0.00001 0.00001 0.00000 0.00002 0.00010 30 8PY -0.00002 0.00002 0.00000 -0.00005 -0.00024 31 8PZ -0.00003 0.00002 -0.00004 -0.00006 -0.00033 32 9PX -0.00007 -0.00008 -0.00002 -0.00011 -0.00057 33 9PY 0.00015 -0.00010 0.00001 0.00024 0.00142 34 9PZ 0.00020 -0.00009 0.00018 0.00028 0.00196 35 10PX 0.00032 0.00029 0.00003 0.00029 0.00245 36 10PY -0.00066 0.00031 0.00007 -0.00059 -0.00609 37 10PZ -0.00089 0.00028 -0.00054 -0.00063 -0.00841 38 11XX 0.01788 -0.00923 0.01318 0.03447 0.18259 39 11YY 0.01789 -0.00922 0.01318 0.03448 0.18262 40 11ZZ 0.01789 -0.00922 0.01318 0.03448 0.18265 41 11XY 0.00000 0.00000 0.00001 0.00000 -0.00002 42 11XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 43 11YZ 0.00000 -0.00001 0.00000 0.00000 0.00006 44 12XX 0.00568 -0.00264 0.00375 0.00971 0.05632 45 12YY 0.00563 -0.00271 0.00376 0.00968 0.05600 46 12ZZ 0.00560 -0.00269 0.00373 0.00968 0.05566 47 12XY 0.00003 0.00001 -0.00006 0.00003 0.00018 48 12XZ 0.00003 0.00004 0.00004 0.00000 0.00024 49 12YZ -0.00006 0.00006 -0.00001 -0.00001 -0.00059 50 3 Br 1S 0.43189 -0.27795 0.66127 -0.53730 -0.20825 51 2S 0.01427 -0.00906 0.02147 -0.01742 0.57923 52 3S -0.01961 0.01221 -0.02884 0.02333 -0.14389 53 4S -0.01983 0.01231 -0.02902 0.02347 -0.20233 54 5S -0.00947 0.00642 -0.01544 0.01263 -0.09150 55 6S -0.01439 0.00726 -0.01619 0.01266 -0.13495 56 7PX -0.00001 0.00000 -0.00001 0.00001 -0.00009 57 7PY 0.00001 0.00000 0.00000 -0.00001 0.00009 58 7PZ -0.00001 0.00001 -0.00002 0.00001 -0.00018 59 8PX 0.00002 0.00001 0.00003 -0.00003 0.00017 60 8PY -0.00002 0.00002 -0.00001 0.00003 -0.00017 61 8PZ 0.00004 -0.00003 0.00006 -0.00003 0.00034 62 9PX -0.00012 -0.00004 -0.00014 0.00013 -0.00102 63 9PY 0.00011 -0.00009 0.00006 -0.00016 0.00100 64 9PZ -0.00021 0.00015 -0.00029 0.00016 -0.00205 65 10PX 0.00053 0.00018 0.00034 -0.00031 0.00438 66 10PY -0.00048 0.00028 -0.00005 0.00044 -0.00427 67 10PZ 0.00094 -0.00044 0.00073 -0.00027 0.00879 68 11XX 0.01898 -0.01176 0.02770 -0.02239 0.18399 69 11YY 0.01898 -0.01174 0.02770 -0.02240 0.18400 70 11ZZ 0.01899 -0.01175 0.02770 -0.02240 0.18405 71 11XY 0.00000 0.00000 0.00001 0.00001 -0.00002 72 11XZ 0.00000 0.00000 0.00001 0.00000 0.00004 73 11YZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 74 12XX 0.00597 -0.00336 0.00782 -0.00627 0.05658 75 12YY 0.00596 -0.00344 0.00783 -0.00622 0.05657 76 12ZZ 0.00590 -0.00336 0.00781 -0.00624 0.05599 77 12XY 0.00003 -0.00001 -0.00004 -0.00006 0.00022 78 12XZ -0.00006 -0.00004 -0.00004 0.00000 -0.00045 79 12YZ 0.00004 -0.00004 0.00002 0.00001 0.00043 80 4 Br 1S 0.63341 0.75103 -0.14529 -0.05828 -0.21600 81 2S 0.02080 0.02433 -0.00469 -0.00188 0.60069 82 3S -0.02837 -0.03254 0.00625 0.00249 -0.14905 83 4S -0.02865 -0.03273 0.00628 0.00251 -0.20970 84 5S -0.01419 -0.01770 0.00346 0.00140 -0.09519 85 6S -0.01921 -0.01738 0.00312 0.00120 -0.13867 86 7PX 0.00002 0.00002 0.00000 0.00000 0.00022 87 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 7PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 89 8PX -0.00006 -0.00007 0.00001 0.00001 -0.00043 90 8PY 0.00000 0.00001 0.00002 0.00001 0.00002 91 8PZ 0.00001 0.00001 -0.00001 0.00002 0.00004 92 9PX 0.00036 0.00034 -0.00006 -0.00004 0.00256 93 9PY -0.00001 -0.00004 -0.00010 -0.00003 -0.00011 94 9PZ -0.00004 -0.00004 0.00004 -0.00010 -0.00027 95 10PX -0.00138 -0.00067 0.00009 0.00007 -0.01080 96 10PY 0.00004 0.00013 0.00036 0.00013 0.00047 97 10PZ 0.00014 0.00008 -0.00015 0.00037 0.00114 98 11XX 0.02741 0.03123 -0.00599 -0.00239 0.19074 99 11YY 0.02740 0.03123 -0.00597 -0.00239 0.19063 100 11ZZ 0.02740 0.03123 -0.00600 -0.00239 0.19063 101 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 102 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 103 11YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 104 12XX 0.00821 0.00865 -0.00162 -0.00063 0.05745 105 12YY 0.00835 0.00865 -0.00169 -0.00064 0.05860 106 12ZZ 0.00835 0.00868 -0.00156 -0.00064 0.05858 107 12XY 0.00001 0.00001 0.00003 0.00002 0.00006 108 12XZ 0.00002 0.00000 0.00000 0.00003 0.00014 109 12YZ 0.00000 0.00001 -0.00001 0.00007 -0.00001 110 5 Br 1S 0.48744 -0.54876 -0.65802 -0.13425 -0.21073 111 2S 0.01607 -0.01784 -0.02132 -0.00434 0.58610 112 3S -0.02202 0.02399 0.02855 0.00580 -0.14554 113 4S -0.02226 0.02416 0.02872 0.00583 -0.20469 114 5S -0.01077 0.01276 0.01548 0.00318 -0.09269 115 6S -0.01572 0.01375 0.01539 0.00302 -0.13612 116 7PX -0.00001 0.00000 0.00001 0.00000 -0.00008 117 7PY -0.00001 0.00002 0.00002 0.00000 -0.00020 118 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 119 8PX 0.00002 0.00000 -0.00003 -0.00001 0.00016 120 8PY 0.00005 -0.00005 -0.00005 -0.00001 0.00039 121 8PZ -0.00001 0.00001 0.00000 0.00002 -0.00006 122 9PX -0.00012 0.00001 0.00016 0.00003 -0.00093 123 9PY -0.00026 0.00028 0.00026 0.00004 -0.00232 124 9PZ 0.00004 -0.00004 -0.00002 -0.00011 0.00035 125 10PX 0.00051 0.00005 -0.00043 -0.00006 0.00396 126 10PY 0.00111 -0.00075 -0.00051 -0.00003 0.00989 127 10PZ -0.00018 0.00009 0.00000 0.00040 -0.00150 128 11XX 0.02130 -0.02307 -0.02740 -0.00556 0.18612 129 11YY 0.02131 -0.02307 -0.02740 -0.00556 0.18620 130 11ZZ 0.02130 -0.02305 -0.02741 -0.00557 0.18611 131 11XY 0.00001 0.00000 -0.00001 0.00000 0.00004 132 11XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 133 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 134 12XX 0.00663 -0.00654 -0.00764 -0.00155 0.05720 135 12YY 0.00653 -0.00652 -0.00763 -0.00153 0.05637 136 12ZZ 0.00663 -0.00662 -0.00760 -0.00150 0.05731 137 12XY -0.00006 -0.00003 0.00003 0.00000 -0.00045 138 12XZ 0.00001 -0.00001 0.00002 -0.00008 0.00007 139 12YZ 0.00002 -0.00001 0.00000 0.00000 0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -61.70301 -61.70296 -61.70293 -56.22088 -56.22083 1 1 Al 1S 0.00000 0.00000 0.00000 0.00006 -0.00004 2 2S 0.00001 0.00000 0.00000 0.00004 -0.00003 3 2PX -0.00032 -0.00005 -0.00001 0.00025 -0.00002 4 2PY -0.00005 0.00031 -0.00010 0.00002 0.00024 5 2PZ 0.00003 -0.00009 -0.00031 -0.00002 -0.00007 6 3S 0.00008 0.00005 -0.00003 -0.00137 0.00101 7 3PX 0.00019 0.00003 0.00001 0.00146 -0.00012 8 3PY 0.00003 -0.00018 0.00006 0.00012 0.00143 9 3PZ -0.00002 0.00006 0.00019 -0.00014 -0.00039 10 4S -0.00084 -0.00052 0.00031 -0.00222 0.00165 11 4PX -0.01687 -0.00276 -0.00071 0.00271 -0.00022 12 4PY -0.00243 0.01613 -0.00508 0.00021 0.00262 13 4PZ 0.00149 -0.00491 -0.01628 -0.00026 -0.00072 14 5XX -0.00132 -0.00024 0.00025 0.00141 -0.00042 15 5YY 0.00083 -0.00078 -0.00009 -0.00015 -0.00094 16 5ZZ 0.00049 0.00102 -0.00016 0.00002 0.00041 17 5XY 0.00025 -0.00077 0.00010 -0.00015 -0.00059 18 5XZ 0.00023 0.00040 0.00067 -0.00018 0.00027 19 5YZ -0.00011 0.00008 -0.00117 0.00006 0.00009 20 2 Br 1S 0.07963 0.12836 -0.33451 0.00001 -0.00003 21 2S -0.22074 -0.35580 0.92719 0.00022 -0.00040 22 3S 0.05328 0.08582 -0.22355 -0.00062 0.00114 23 4S 0.07596 0.12240 -0.31890 -0.00043 0.00079 24 5S 0.03772 0.06092 -0.15890 0.00009 -0.00056 25 6S 0.03929 0.06285 -0.16315 -0.00178 0.00438 26 7PX 0.00001 0.00003 -0.00008 0.04480 -0.05575 27 7PY -0.00005 -0.00007 0.00020 -0.07545 0.15202 28 7PZ -0.00007 -0.00011 0.00027 -0.10739 0.18625 29 8PX 0.00014 -0.00004 0.00018 0.00284 -0.00351 30 8PY 0.00013 0.00000 -0.00039 -0.00475 0.00959 31 8PZ 0.00013 0.00029 -0.00044 -0.00677 0.01172 32 9PX -0.00072 0.00020 -0.00095 -0.00093 0.00112 33 9PY -0.00068 0.00001 0.00201 0.00152 -0.00308 34 9PZ -0.00067 -0.00149 0.00227 0.00217 -0.00373 35 10PX 0.00282 -0.00035 0.00247 0.00011 -0.00059 36 10PY 0.00193 -0.00097 -0.00486 -0.00079 0.00133 37 10PZ 0.00169 0.00414 -0.00489 -0.00105 0.00215 38 11XX -0.06867 -0.11050 0.28784 0.00063 -0.00110 39 11YY -0.06854 -0.11052 0.28789 0.00058 -0.00112 40 11ZZ -0.06857 -0.11050 0.28792 0.00060 -0.00111 41 11XY -0.00001 -0.00008 -0.00005 0.00000 -0.00002 42 11XZ -0.00003 0.00007 0.00000 0.00000 0.00002 43 11YZ -0.00007 -0.00002 0.00003 0.00002 -0.00001 44 12XX -0.01864 -0.03060 0.07970 0.00055 -0.00145 45 12YY -0.01931 -0.03067 0.07943 0.00080 -0.00140 46 12ZZ -0.01913 -0.03044 0.07946 0.00073 -0.00135 47 12XY 0.00016 0.00052 0.00028 -0.00005 0.00015 48 12XZ 0.00034 -0.00038 0.00000 -0.00008 -0.00016 49 12YZ 0.00042 0.00003 -0.00006 -0.00014 0.00006 50 3 Br 1S 0.10170 0.24879 0.24860 0.00002 -0.00006 51 2S -0.28191 -0.68962 -0.68904 0.00028 -0.00078 52 3S 0.06803 0.16630 0.16609 -0.00078 0.00222 53 4S 0.09700 0.23721 0.23696 -0.00053 0.00153 54 5S 0.04821 0.11814 0.11815 0.00020 -0.00135 55 6S 0.05005 0.12153 0.12094 -0.00248 0.00927 56 7PX 0.00003 0.00010 0.00011 0.08210 -0.19004 57 7PY -0.00004 -0.00010 -0.00011 -0.06512 0.19996 58 7PZ 0.00009 0.00021 0.00021 0.13576 -0.38733 59 8PX 0.00008 -0.00021 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55 6S 0.76360 56 7PX 1.99720 57 7PY 1.99721 58 7PZ 1.99701 59 8PX 1.99349 60 8PY 1.99350 61 8PZ 1.99287 62 9PX 0.97163 63 9PY 0.97230 64 9PZ 0.91703 65 10PX 0.89889 66 10PY 0.90037 67 10PZ 0.77740 68 11XX 1.05574 69 11YY 1.05575 70 11ZZ 1.05504 71 11XY 1.99072 72 11XZ 1.99047 73 11YZ 1.99048 74 12XX 0.06985 75 12YY 0.06954 76 12ZZ 0.08913 77 12XY 0.01063 78 12XZ 0.01357 79 12YZ 0.01369 80 4 Br 1S 2.00279 81 2S 2.18890 82 3S 0.73467 83 4S 1.66610 84 5S 1.17313 85 6S 0.76355 86 7PX 1.99689 87 7PY 1.99727 88 7PZ 1.99726 89 8PX 1.99250 90 8PY 1.99369 91 8PZ 1.99368 92 9PX 0.88409 93 9PY 0.98894 94 9PZ 0.98796 95 10PX 0.70425 96 10PY 0.93716 97 10PZ 0.93506 98 11XX 1.05453 99 11YY 1.05592 100 11ZZ 1.05591 101 11XY 1.99049 102 11XZ 1.99048 103 11YZ 1.99086 104 12XX 0.10284 105 12YY 0.06446 106 12ZZ 0.06475 107 12XY 0.01238 108 12XZ 0.01254 109 12YZ 0.00947 110 5 Br 1S 2.00279 111 2S 2.18889 112 3S 0.73468 113 4S 1.66611 114 5S 1.17310 115 6S 0.76367 116 7PX 1.99722 117 7PY 1.99694 118 7PZ 1.99726 119 8PX 1.99353 120 8PY 1.99267 121 8PZ 1.99367 122 9PX 0.97504 123 9PY 0.89880 124 9PZ 0.98708 125 10PX 0.90648 126 10PY 0.73706 127 10PZ 0.93318 128 11XX 1.05578 129 11YY 1.05476 130 11ZZ 1.05590 131 11XY 1.99042 132 11XZ 1.99080 133 11YZ 1.99053 134 12XX 0.06876 135 12YY 0.09646 136 12ZZ 0.06499 137 12XY 0.01402 138 12XZ 0.00974 139 12YZ 0.01241 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.200209 0.357251 0.357292 0.357330 0.357244 2 Br 0.357251 35.061767 -0.025464 -0.025396 -0.025392 3 Br 0.357292 -0.025464 35.061636 -0.025382 -0.025409 4 Br 0.357330 -0.025396 -0.025382 35.061326 -0.025370 5 Br 0.357244 -0.025392 -0.025409 -0.025370 35.061654 Mulliken charges: 1 1 Al 0.370674 2 Br -0.342766 3 Br -0.342674 4 Br -0.342508 5 Br -0.342727 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.370674 2 Br -0.342766 3 Br -0.342674 4 Br -0.342508 5 Br -0.342727 Electronic spatial extent (au): = 2925.9153 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0032 Y= 0.0013 Z= 0.0009 Tot= 0.0036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9284 YY= -98.9342 ZZ= -98.9286 XY= 0.0003 XZ= -0.0004 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0020 YY= -0.0038 ZZ= 0.0018 XY= 0.0003 XZ= -0.0004 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1257 YYY= -6.9737 ZZZ= -0.8272 XYY= -5.7666 XXY= -0.9463 XXZ= -2.3483 XZZ= -5.3520 YZZ= 7.8999 YYZ= 3.1819 XYZ= 1.0680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -954.4575 YYYY= -952.9293 ZZZZ= -952.2164 XXXY= 0.3018 XXXZ= 0.5681 YYYX= -1.9102 YYYZ= 0.1226 ZZZX= -0.9937 ZZZY= -0.5073 XXYY= -316.5202 XXZZ= -316.4030 YYZZ= -317.8884 XXYZ= 0.3725 YYXZ= 0.4238 ZZXY= 1.6075 N-N= 1.437941246806D+03 E-N=-2.801597773863D+04 KE= 1.046526339058D+04 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.741054 583.746103 2 O -482.740852 583.683658 3 O -482.740806 583.682652 4 O -482.740780 583.682239 5 O -61.705158 119.385736 6 O -61.703009 119.508165 7 O -61.702958 119.508304 8 O -61.702929 119.508436 9 O -56.220879 117.129538 10 O -56.220827 117.129473 11 O -56.220800 117.129415 12 O -56.220662 117.135437 13 O -56.219433 117.135907 14 O -56.219422 117.136010 15 O -56.219392 117.135774 16 O -56.219251 117.142272 17 O -56.219243 117.142457 18 O -56.219217 117.142426 19 O -56.218981 117.152486 20 O -56.218980 117.152436 21 O -55.969446 79.151414 22 O -8.413649 27.587995 23 O -8.413037 27.606227 24 O -8.412987 27.606281 25 O -8.412961 27.606310 26 O -6.361766 26.132648 27 O -6.361710 26.132631 28 O -6.361681 26.132682 29 O -6.361662 26.133453 30 O -6.356089 26.144326 31 O -6.356089 26.144521 32 O -6.356035 26.143780 33 O -6.356032 26.145099 34 O -6.356007 26.143933 35 O -6.356003 26.145564 36 O -6.355983 26.146779 37 O -6.355982 26.147372 38 O -4.044750 10.776572 39 O -2.598251 9.812468 40 O -2.598249 9.812448 41 O -2.598249 9.812453 42 O -2.478334 21.385730 43 O -2.478278 21.385740 44 O -2.478250 21.385739 45 O -2.478231 21.385750 46 O -2.476632 21.394840 47 O -2.476631 21.394844 48 O -2.476576 21.394821 49 O -2.476576 21.394874 50 O -2.476548 21.394846 51 O -2.476547 21.394869 52 O -2.476530 21.394966 53 O -2.476529 21.394867 54 O -2.472094 21.402060 55 O -2.472094 21.402060 56 O -2.472039 21.402060 57 O -2.472039 21.402062 58 O -2.472011 21.402058 59 O -2.472011 21.402059 60 O -2.471993 21.402058 61 O -2.471993 21.402060 62 O -0.608937 3.514804 63 O -0.589443 3.834528 64 O -0.589386 3.834553 65 O -0.589354 3.834655 66 O -0.275873 2.172890 67 O -0.198063 2.216931 68 O -0.198026 2.216521 69 O -0.197996 2.216396 70 O -0.151188 2.227973 71 O -0.151175 2.228089 72 O -0.144132 2.353823 73 O -0.144120 2.354179 74 O -0.144105 2.354465 75 O -0.124553 2.506496 76 O -0.124537 2.506530 77 O -0.124501 2.506620 78 V 0.151990 2.721515 79 V 0.205745 1.480819 80 V 0.205821 1.480952 81 V 0.205874 1.480966 82 V 0.238064 0.930440 83 V 0.312163 1.381979 84 V 0.312178 1.381948 85 V 0.312184 1.382232 86 V 0.438878 1.659845 87 V 0.438903 1.659751 88 V 0.466972 1.969048 89 V 0.466987 1.968852 90 V 0.467004 1.968882 91 V 0.548916 1.693773 92 V 0.548929 1.693984 93 V 0.548953 1.694391 94 V 0.580395 2.988246 95 V 0.604109 2.272467 96 V 0.604125 2.272614 97 V 0.604162 2.272684 98 V 0.605228 2.611386 99 V 0.605238 2.611336 100 V 0.614924 2.320737 101 V 0.614938 2.320714 102 V 0.614954 2.320286 103 V 0.629685 2.144120 104 V 0.629707 2.144232 105 V 0.629726 2.144373 106 V 0.658511 2.859619 107 V 0.658527 2.859714 108 V 0.693154 1.986573 109 V 0.697322 2.806027 110 V 0.697356 2.806410 111 V 0.697363 2.806863 112 V 0.762157 3.390865 113 V 0.762201 3.390796 114 V 0.762328 3.390500 115 V 0.837178 3.697265 116 V 0.837245 3.697360 117 V 0.837372 3.697735 118 V 0.915152 2.875043 119 V 0.915222 2.874523 120 V 0.915507 2.874642 121 V 0.933593 2.092336 122 V 0.933617 2.092384 123 V 1.005052 3.051036 124 V 1.182540 2.892466 125 V 1.182584 2.892864 126 V 1.182692 2.892302 127 V 1.813932 6.582652 128 V 1.814043 6.582854 129 V 1.814126 6.582887 130 V 1.885201 6.730284 131 V 2.214462 6.133575 132 V 8.873522 33.596060 133 V 8.873646 33.596479 134 V 8.873728 33.596870 135 V 8.994066 33.988727 136 V 74.947264 343.700189 137 V 74.949927 343.710702 138 V 74.952308 343.720166 139 V 77.594218 354.051688 Total kinetic energy from orbitals= 1.046526339058D+04 ******************************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: AlBr4- optimisation Storage needed: 58783 in NPA, 77756 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.45169 2 Al 1 S Cor( 2S) 1.99994 -5.53093 3 Al 1 S Val( 3S) 0.68358 -0.04893 4 Al 1 S Ryd( 4S) 0.00274 0.26249 5 Al 1 S Ryd( 5S) 0.00000 2.19056 6 Al 1 px Cor( 2p) 1.99999 -2.59563 7 Al 1 px Val( 3p) 0.36583 0.11712 8 Al 1 px Ryd( 4p) 0.01171 0.32484 9 Al 1 py Cor( 2p) 1.99999 -2.59563 10 Al 1 py Val( 3p) 0.36585 0.11709 11 Al 1 py Ryd( 4p) 0.01170 0.32483 12 Al 1 pz Cor( 2p) 1.99999 -2.59563 13 Al 1 pz Val( 3p) 0.36583 0.11705 14 Al 1 pz Ryd( 4p) 0.01170 0.32483 15 Al 1 dxy Ryd( 3d) 0.00805 0.77700 16 Al 1 dxz Ryd( 3d) 0.00805 0.77695 17 Al 1 dyz Ryd( 3d) 0.00927 0.84617 18 Al 1 dx2y2 Ryd( 3d) 0.00973 0.87220 19 Al 1 dz2 Ryd( 3d) 0.00912 0.83725 20 Br 2 S Cor( 1S) 2.00000 -476.42273 21 Br 2 S Cor( 2S) 1.99993 -67.82943 22 Br 2 S Cor( 3S) 1.99982 -8.14528 23 Br 2 S Val( 4S) 1.89001 -0.96700 24 Br 2 S Ryd( 5S) 0.00065 1.01938 25 Br 2 S Ryd( 8S) 0.00004 34.74568 26 Br 2 S Ryd( 7S) 0.00000 26.66600 27 Br 2 S Ryd( 6S) 0.00000 24.12397 28 Br 2 px Cor( 2p) 2.00000 -55.28366 29 Br 2 px Cor( 3p) 1.99999 -7.28506 30 Br 2 px Val( 4p) 1.93470 -0.13951 31 Br 2 px Ryd( 5p) 0.00019 0.76254 32 Br 2 py Cor( 2p) 1.99999 -55.28410 33 Br 2 py Cor( 3p) 1.99996 -7.28637 34 Br 2 py Val( 4p) 1.88017 -0.14638 35 Br 2 py Ryd( 5p) 0.00031 0.84388 36 Br 2 pz Cor( 2p) 1.99999 -55.28458 37 Br 2 pz Cor( 3p) 1.99994 -7.28779 38 Br 2 pz Val( 4p) 1.82076 -0.15388 39 Br 2 pz Ryd( 5p) 0.00044 0.93289 40 Br 2 dxy Cor( 3d) 1.99999 -2.47370 41 Br 2 dxy Ryd( 4d) 0.00074 0.66038 42 Br 2 dxz Cor( 3d) 1.99999 -2.47505 43 Br 2 dxz Ryd( 4d) 0.00127 0.67979 44 Br 2 dyz Cor( 3d) 1.99997 -2.47637 45 Br 2 dyz Ryd( 4d) 0.00278 0.78438 46 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47370 47 Br 2 dx2y2 Ryd( 4d) 0.00078 0.65993 48 Br 2 dz2 Cor( 3d) 1.99998 -2.47634 49 Br 2 dz2 Ryd( 4d) 0.00191 0.70667 50 Br 3 S Cor( 1S) 2.00000 -476.42274 51 Br 3 S Cor( 2S) 1.99993 -67.82925 52 Br 3 S Cor( 3S) 1.99982 -8.14546 53 Br 3 S Val( 4S) 1.88999 -0.96704 54 Br 3 S Ryd( 5S) 0.00065 1.01956 55 Br 3 S Ryd( 8S) 0.00004 34.74272 56 Br 3 S Ryd( 7S) 0.00000 26.67423 57 Br 3 S Ryd( 6S) 0.00000 24.11890 58 Br 3 px Cor( 2p) 2.00000 -55.28392 59 Br 3 px Cor( 3p) 1.99998 -7.28555 60 Br 3 px Val( 4p) 1.91216 -0.14237 61 Br 3 px Ryd( 5p) 0.00024 0.79617 62 Br 3 py Cor( 2p) 2.00000 -55.28391 63 Br 3 py Cor( 3p) 1.99998 -7.28552 64 Br 3 py Val( 4p) 1.91340 -0.14221 65 Br 3 py Ryd( 5p) 0.00024 0.79420 66 Br 3 pz Cor( 2p) 1.99999 -55.28475 67 Br 3 pz Cor( 3p) 1.99994 -7.28800 68 Br 3 pz Val( 4p) 1.81005 -0.15525 69 Br 3 pz Ryd( 5p) 0.00046 0.94891 70 Br 3 dxy Cor( 3d) 1.99999 -2.47348 71 Br 3 dxy Ryd( 4d) 0.00072 0.66366 72 Br 3 dxz Cor( 3d) 1.99998 -2.47586 73 Br 3 dxz Ryd( 4d) 0.00202 0.73040 74 Br 3 dyz Cor( 3d) 1.99998 -2.47583 75 Br 3 dyz Ryd( 4d) 0.00201 0.72662 76 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47346 77 Br 3 dx2y2 Ryd( 4d) 0.00058 0.64745 78 Br 3 dz2 Cor( 3d) 1.99998 -2.47661 79 Br 3 dz2 Ryd( 4d) 0.00215 0.72303 80 Br 4 S Cor( 1S) 2.00000 -476.42286 81 Br 4 S Cor( 2S) 1.99993 -67.82884 82 Br 4 S Cor( 3S) 1.99982 -8.14597 83 Br 4 S Val( 4S) 1.88996 -0.96713 84 Br 4 S Ryd( 5S) 0.00065 1.02018 85 Br 4 S Ryd( 8S) 0.00004 34.75366 86 Br 4 S Ryd( 7S) 0.00000 26.66197 87 Br 4 S Ryd( 6S) 0.00000 24.11972 88 Br 4 px Cor( 2p) 1.99999 -55.28478 89 Br 4 px Cor( 3p) 1.99991 -7.29011 90 Br 4 px Val( 4p) 1.74849 -0.16308 91 Br 4 px Ryd( 5p) 0.00059 1.04067 92 Br 4 py Cor( 2p) 2.00000 -55.28319 93 Br 4 py Cor( 3p) 1.99999 -7.28542 94 Br 4 py Val( 4p) 1.94441 -0.13837 95 Br 4 py Ryd( 5p) 0.00017 0.74801 96 Br 4 pz Cor( 2p) 2.00000 -55.28321 97 Br 4 pz Cor( 3p) 1.99999 -7.28546 98 Br 4 pz Val( 4p) 1.94260 -0.13860 99 Br 4 pz Ryd( 5p) 0.00018 0.75056 100 Br 4 dxy Cor( 3d) 1.99998 -2.47656 101 Br 4 dxy Ryd( 4d) 0.00155 0.67438 102 Br 4 dxz Cor( 3d) 1.99998 -2.47660 103 Br 4 dxz Ryd( 4d) 0.00162 0.67969 104 Br 4 dyz Cor( 3d) 2.00000 -2.47215 105 Br 4 dyz Ryd( 4d) 0.00012 0.63666 106 Br 4 dx2y2 Cor( 3d) 1.99997 -2.47667 107 Br 4 dx2y2 Ryd( 4d) 0.00310 0.80763 108 Br 4 dz2 Cor( 3d) 1.99999 -2.47368 109 Br 4 dz2 Ryd( 4d) 0.00110 0.69250 110 Br 5 S Cor( 1S) 2.00000 -476.42282 111 Br 5 S Cor( 2S) 1.99993 -67.82929 112 Br 5 S Cor( 3S) 1.99982 -8.14548 113 Br 5 S Val( 4S) 1.89001 -0.96702 114 Br 5 S Ryd( 5S) 0.00065 1.01963 115 Br 5 S Ryd( 8S) 0.00004 34.75717 116 Br 5 S Ryd( 7S) 0.00000 26.64904 117 Br 5 S Ryd( 6S) 0.00000 24.12891 118 Br 5 px Cor( 2p) 2.00000 -55.28336 119 Br 5 px Cor( 3p) 1.99998 -7.28597 120 Br 5 px Val( 4p) 1.91854 -0.14158 121 Br 5 px Ryd( 5p) 0.00023 0.78660 122 Br 5 py Cor( 2p) 1.99999 -55.28452 123 Br 5 py Cor( 3p) 1.99992 -7.28938 124 Br 5 py Val( 4p) 1.77602 -0.15954 125 Br 5 py Ryd( 5p) 0.00053 0.99975 126 Br 5 pz Cor( 2p) 2.00000 -55.28318 127 Br 5 pz Cor( 3p) 1.99999 -7.28543 128 Br 5 pz Val( 4p) 1.94101 -0.13875 129 Br 5 pz Ryd( 5p) 0.00018 0.75296 130 Br 5 dxy Cor( 3d) 1.99998 -2.47652 131 Br 5 dxy Ryd( 4d) 0.00223 0.73582 132 Br 5 dxz Cor( 3d) 2.00000 -2.47272 133 Br 5 dxz Ryd( 4d) 0.00032 0.64433 134 Br 5 dyz Cor( 3d) 1.99999 -2.47596 135 Br 5 dyz Ryd( 4d) 0.00148 0.67682 136 Br 5 dx2y2 Cor( 3d) 1.99998 -2.47652 137 Br 5 dx2y2 Ryd( 4d) 0.00236 0.74330 138 Br 5 dz2 Cor( 3d) 1.99999 -2.47366 139 Br 5 dz2 Ryd( 4d) 0.00108 0.69062 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.13693 9.99991 1.78109 0.08208 11.86307 Br 2 -0.53430 27.99955 7.52564 0.00910 35.53430 Br 3 -0.53426 27.99955 7.52560 0.00911 35.53426 Br 4 -0.53413 27.99955 7.52547 0.00911 35.53413 Br 5 -0.53424 27.99955 7.52558 0.00910 35.53424 ======================================================================= * Total * -1.00000 121.99812 31.88338 0.11850 154.00000 Natural Population -------------------------------------------------------- Core 121.99812 ( 99.9985% of 122) Valence 31.88338 ( 99.6356% of 32) Natural Minimal Basis 153.88150 ( 99.9231% of 154) Natural Rydberg Basis 0.11850 ( 0.0769% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.68)3p( 1.10)3d( 0.04)4p( 0.04) Br 2 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 3 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 4 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 5 [core]4S( 1.89)4p( 5.64)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 153.40906 0.59094 61 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 121.99811 ( 99.998% of 122) Valence Lewis 31.41095 ( 98.159% of 32) ================== ============================ Total Lewis 153.40906 ( 99.616% of 154) ----------------------------------------------------- Valence non-Lewis 0.48286 ( 0.314% of 154) Rydberg non-Lewis 0.10808 ( 0.070% of 154) ================== ============================ Total non-Lewis 0.59094 ( 0.384% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97609) BD ( 1)Al 1 -Br 2 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.05%)d 0.08( 1.96%) 0.0000 0.0000 0.4999 0.0039 0.0000 0.0000 0.1919 0.0185 0.0000 -0.4847 -0.0468 0.0000 -0.6723 -0.0649 -0.0312 -0.0432 0.1091 -0.0332 0.0611 ( 82.75%) 0.9097*Br 2 s( 28.53%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.1907 -0.0036 0.0000 0.0000 0.4811 0.0091 0.0000 0.0000 0.6665 0.0126 0.0000 -0.0108 0.0000 -0.0150 0.0000 0.0378 0.0000 -0.0115 0.0000 0.0211 2. (1.97609) BD ( 1)Al 1 -Br 3 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.3444 0.0332 0.0000 -0.3379 -0.0326 0.0000 0.7007 0.0676 -0.0390 0.0808 -0.0793 0.0007 0.0724 ( 82.75%) 0.9097*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.3420 -0.0065 0.0000 0.0000 0.3355 0.0064 0.0000 0.0000 -0.6946 -0.0132 0.0000 -0.0135 0.0000 0.0280 0.0000 -0.0274 0.0000 0.0003 0.0000 0.0250 3. (1.97609) BD ( 1)Al 1 -Br 4 ( 17.25%) 0.4153*Al 1 s( 25.01%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.8450 -0.0815 0.0000 0.0388 0.0037 0.0000 0.0897 0.0087 -0.0110 -0.0254 0.0012 0.1193 -0.0676 ( 82.75%) 0.9097*Br 4 s( 28.54%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5342 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.8383 0.0159 0.0000 0.0000 -0.0382 -0.0007 0.0000 0.0000 -0.0889 -0.0017 0.0000 -0.0038 0.0000 -0.0088 0.0000 0.0004 0.0000 0.0413 0.0000 -0.0234 4. (1.97609) BD ( 1)Al 1 -Br 5 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 -0.5000 -0.0039 0.0000 0.0000 -0.3089 -0.0298 0.0000 -0.7838 -0.0756 0.0000 0.1181 0.0114 -0.0811 0.0122 0.0310 0.0869 0.0659 ( 82.75%) 0.9097*Br 5 s( 28.52%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 -0.5341 -0.0043 -0.0034 0.0005 0.0000 0.0000 0.0000 0.3069 0.0058 0.0000 0.0000 0.7773 0.0147 0.0000 0.0000 -0.1172 -0.0022 0.0000 -0.0281 0.0000 0.0042 0.0000 0.0107 0.0000 0.0300 0.0000 0.0228 5. (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 0.0000 6. (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 0.0000 7. (1.99999) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 8. (1.99999) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99982) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 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 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 14. (1.99999) CR ( 5)Br 2 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 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 0.0000 0.0000 0.0000 15. (1.99999) CR ( 6)Br 2 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 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 0.0000 0.0000 0.0000 0.0000 16. (1.99996) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 8)Br 2 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 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 0.0000 0.0000 0.0000 18. (1.99994) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (10)Br 2 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 0.0001 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 0.0000 0.0000 20. (1.99999) CR (11)Br 2 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 0.0001 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 0.0000 0.0000 0.0000 21. (1.99997) CR (12)Br 2 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 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 0.0000 22. (1.99999) CR (13)Br 2 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 23. (1.99998) CR (14)Br 2 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 24. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99982) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 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 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 28. (1.99998) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 6)Br 3 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 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 0.0000 0.0000 0.0000 0.0000 30. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 8)Br 3 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 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 0.0000 0.0000 0.0000 32. (1.99994) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR (10)Br 3 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99998) CR (11)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99998) CR (12)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 36. (1.99999) CR (13)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 37. (1.99998) CR (14)Br 3 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 38. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99993) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99982) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 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 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 42. (1.99991) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (2.00000) CR ( 6)Br 4 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 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 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 7)Br 4 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 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 0.0000 0.0000 0.0000 45. (2.00000) CR ( 8)Br 4 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 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 0.0000 0.0000 0.0000 46. (1.99999) CR ( 9)Br 4 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 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 0.0000 0.0000 47. (1.99998) CR (10)Br 4 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 0.0000 0.0002 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 48. (1.99998) CR (11)Br 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (2.00000) CR (12)Br 4 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 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 0.0000 50. (1.99997) CR (13)Br 4 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 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 51. (1.99999) CR (14)Br 4 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 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 1.0000 0.0000 52. (2.00000) CR ( 1)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99993) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99982) CR ( 3)Br 5 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (2.00000) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 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 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 56. (1.99998) CR ( 5)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR ( 6)Br 5 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 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 0.0000 0.0000 0.0000 0.0000 58. (1.99992) CR ( 7)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (2.00000) CR ( 8)Br 5 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 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 0.0000 0.0000 0.0000 60. (1.99999) CR ( 9)Br 5 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 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 0.0000 0.0000 61. (1.99998) CR (10)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0001 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 62. (2.00000) CR (11)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99999) CR (12)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR (13)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 65. (1.99999) CR (14)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 66. (1.98432) LP ( 1)Br 2 s( 71.44%)p 0.40( 28.55%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.1205 0.0006 0.0000 -0.0001 -0.3044 -0.0014 0.0000 -0.0002 -0.4223 -0.0019 0.0000 0.0022 0.0000 0.0030 0.0000 -0.0075 0.0000 0.0023 0.0000 -0.0042 67. (1.94620) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6736 -0.0040 0.0000 0.0000 -0.4941 0.0030 0.0000 0.0000 0.5491 -0.0033 -0.0001 0.0136 -0.0001 0.0098 0.0000 -0.0014 0.0000 0.0039 -0.0002 0.0186 68. (1.94618) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7033 -0.0042 0.0000 0.0000 0.6561 -0.0039 0.0000 0.0000 -0.2724 0.0016 -0.0001 0.0058 -0.0001 0.0164 -0.0001 0.0097 0.0001 -0.0125 0.0001 -0.0096 69. (1.98431) LP ( 1)Br 3 s( 71.43%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.2163 0.0010 0.0000 -0.0001 -0.2122 -0.0010 0.0000 0.0002 0.4402 0.0020 0.0000 0.0027 0.0000 -0.0056 0.0000 0.0055 0.0000 -0.0001 0.0000 -0.0050 70. (1.94618) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 -0.0015 0.0000 0.0000 -0.8181 0.0049 0.0000 0.0000 -0.5176 0.0031 -0.0001 0.0121 0.0000 0.0004 -0.0001 0.0112 0.0000 0.0061 -0.0002 0.0183 71. (1.94617) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8793 -0.0053 0.0000 0.0000 0.4150 -0.0025 0.0000 0.0000 -0.2323 0.0014 0.0000 0.0042 0.0001 -0.0167 0.0001 -0.0114 0.0001 -0.0121 -0.0001 0.0086 72. (1.98430) LP ( 1)Br 4 s( 71.43%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 -0.0003 -0.5308 -0.0024 0.0000 0.0000 0.0244 0.0001 0.0000 0.0000 0.0563 0.0003 0.0000 0.0008 0.0000 0.0018 0.0000 -0.0001 0.0000 -0.0082 0.0000 0.0047 73. (1.94614) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0456 0.0003 0.0000 0.0000 -0.9986 0.0060 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0251 0.0000 0.0000 0.0000 0.0022 0.0000 -0.0030 0.0000 -0.0012 74. (1.94614) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1052 -0.0006 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 0.9941 -0.0060 0.0000 -0.0001 -0.0002 0.0248 0.0000 0.0003 0.0000 0.0024 0.0000 -0.0050 75. (1.98431) LP ( 1)Br 5 s( 71.44%)p 0.40( 28.55%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.1939 0.0009 0.0000 0.0002 0.4923 0.0023 0.0000 0.0000 -0.0742 -0.0003 0.0000 -0.0056 0.0000 0.0008 0.0000 0.0021 0.0000 0.0060 0.0000 0.0046 76. (1.94618) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9299 -0.0056 0.0000 0.0000 -0.3669 0.0022 0.0000 0.0000 -0.0004 0.0000 0.0001 -0.0189 0.0000 0.0029 0.0000 -0.0014 0.0001 -0.0166 0.0000 -0.0013 77. (1.94617) LP ( 3)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0513 -0.0003 0.0000 0.0000 0.1290 -0.0008 0.0000 0.0000 0.9900 -0.0059 0.0000 -0.0024 0.0001 -0.0103 0.0002 -0.0221 0.0000 0.0023 0.0000 0.0063 78. (0.02584) RY*( 1)Al 1 s( 0.00%)p 1.00( 55.46%)d 0.80( 44.54%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.1781 0.7171 0.0000 0.0066 -0.0267 0.0000 0.0215 -0.0866 0.0566 0.1150 0.0003 -0.5729 0.3174 79. (0.02583) RY*( 2)Al 1 s( 0.00%)p 1.00( 55.46%)d 0.80( 44.54%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0087 0.0348 0.0000 -0.1785 0.7188 0.0000 -0.0167 0.0672 0.3788 -0.0301 -0.2629 -0.2092 -0.4337 80. (0.02584) RY*( 3)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0208 0.0838 0.0000 0.0176 -0.0708 0.0000 -0.1774 0.7143 -0.1008 0.3778 -0.5076 0.1365 0.1276 81. (0.00693) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7738 -0.1039 -0.0072 0.3442 0.5215 82. (0.00693) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.2216 -0.7982 -0.5159 -0.0677 0.2073 83. (0.00278) RY*( 6)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0078 1.0000 0.0000 0.0000 -0.0001 -0.0020 0.0000 0.0001 0.0018 0.0000 0.0000 0.0001 -0.0012 0.0008 0.0004 -0.0010 0.0018 84. (0.00207) RY*( 7)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0012 -0.0150 0.0000 -0.0228 -0.2919 0.0000 -0.0484 -0.6191 0.1100 0.3219 -0.6184 0.0750 -0.1570 85. (0.00208) RY*( 8)Al 1 s( 0.00%)p 1.00( 47.15%)d 1.12( 52.85%) 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0515 0.6585 0.0000 0.0127 0.1627 0.0000 -0.0072 -0.0927 -0.1755 -0.0931 0.0518 0.6685 -0.1986 86. (0.00208) RY*( 9)Al 1 s( 0.00%)p 1.00( 47.15%)d 1.12( 52.85%) 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0146 0.1864 0.0000 -0.0467 -0.5975 0.0000 0.0217 0.2772 0.3785 -0.2714 0.0519 -0.1045 -0.5459 87. (0.00000) RY*(10)Al 1 s(100.00%) 88. (0.00078) RY*( 1)Br 2 s( 74.97%)p 0.24( 18.22%)d 0.09( 6.81%) 0.0000 0.0000 0.0000 -0.0017 0.8635 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0023 0.0966 0.0000 0.0000 -0.0057 -0.2433 0.0000 0.0000 -0.0079 -0.3370 0.0000 -0.0585 0.0000 -0.0810 0.0000 0.2036 0.0000 -0.0620 0.0000 0.1132 89. (0.00037) RY*( 2)Br 2 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3128 0.0000 0.0000 -0.0098 -0.1479 0.0000 0.0000 0.0011 0.0173 0.0000 0.4007 0.0000 0.4747 0.0000 0.0778 0.0000 -0.6978 0.0000 0.0228 90. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00( 12.07%)d 7.28( 87.93%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 -0.0084 -0.1268 0.0000 0.0000 0.0161 0.2436 0.0000 0.0000 -0.0140 -0.2116 0.0000 -0.0101 0.0000 0.3259 0.0000 -0.2630 0.0000 0.2131 0.0000 0.8114 91. (0.00015) RY*( 4)Br 2 s( 5.56%)p 9.14( 50.80%)d 7.85( 43.63%) 0.0000 0.0000 0.0000 -0.0164 0.1631 0.1638 0.0436 0.0000 0.0000 0.0000 0.0096 -0.1602 0.0000 0.0000 -0.0242 0.4048 0.0000 0.0000 -0.0336 0.5628 0.0000 -0.1467 0.0000 -0.2045 0.0000 0.5152 0.0000 -0.1563 0.0000 0.2883 92. (0.00011) RY*( 5)Br 2 s( 0.00%)p 1.00( 49.74%)d 1.01( 50.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0068 0.4935 0.0000 0.0000 -0.0064 0.4649 0.0000 0.0000 0.0026 -0.1939 0.0000 -0.0647 0.0000 0.5608 0.0000 0.3529 0.0000 0.0517 0.0000 -0.2381 93. (0.00011) RY*( 6)Br 2 s( 0.00%)p 1.00( 49.85%)d 1.01( 50.15%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0065 0.4782 0.0000 0.0000 0.0048 -0.3473 0.0000 0.0000 -0.0052 0.3863 0.0000 0.5907 0.0000 0.0573 0.0000 0.1394 0.0000 0.2705 0.0000 0.2380 94. (0.00001) RY*( 7)Br 2 s( 96.55%)p 0.02( 2.29%)d 0.01( 1.16%) 95. (0.00001) RY*( 8)Br 2 s( 18.07%)p 1.70( 30.80%)d 2.83( 51.13%) 96. (0.00000) RY*( 9)Br 2 s( 99.83%)p 0.00( 0.07%)d 0.00( 0.10%) 97. (0.00000) RY*(10)Br 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 98. (0.00001) RY*(11)Br 2 s( 2.23%)p16.63( 37.16%)d27.12( 60.60%) 99. (0.00001) RY*(12)Br 2 s( 2.83%)p13.16( 37.26%)d21.17( 59.91%) 100. (0.00078) RY*( 1)Br 3 s( 74.98%)p 0.24( 18.21%)d 0.09( 6.81%) 0.0000 0.0000 0.0000 -0.0017 0.8635 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0041 0.1730 0.0000 0.0000 -0.0040 -0.1696 0.0000 0.0000 0.0082 0.3512 0.0000 -0.0731 0.0000 0.1510 0.0000 -0.1481 0.0000 0.0015 0.0000 0.1342 101. (0.00037) RY*( 2)Br 3 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.2632 0.0000 0.0000 -0.0148 -0.2242 0.0000 0.0000 0.0014 0.0212 0.0000 0.2455 0.0000 -0.2984 0.0000 -0.4300 0.0000 -0.7384 0.0000 0.0023 102. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 12.07%)d 7.29( 87.93%) 0.0000 0.0000 0.0000 0.0000 0.0011 0.0003 0.0003 0.0000 0.0000 0.0000 -0.0117 -0.1763 0.0000 0.0000 0.0149 0.2257 0.0000 0.0000 0.0129 0.1952 0.0000 0.1284 0.0000 -0.1621 0.0000 0.4701 0.0000 -0.1632 0.0000 0.7674 103. (0.00015) RY*( 4)Br 3 s( 5.56%)p 9.14( 50.80%)d 7.86( 43.64%) 0.0000 0.0000 0.0000 -0.0164 0.1630 0.1638 0.0436 0.0000 0.0000 0.0000 0.0172 -0.2872 0.0000 0.0000 -0.0169 0.2822 0.0000 0.0000 0.0350 -0.5866 0.0000 -0.1837 0.0000 0.3814 0.0000 -0.3748 0.0000 0.0040 0.0000 0.3417 104. (0.00011) RY*( 5)Br 3 s( 0.00%)p 1.00( 49.78%)d 1.01( 50.22%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 0.3901 0.0000 0.0000 -0.0079 0.5812 0.0000 0.0000 -0.0012 0.0886 0.0000 -0.4002 0.0000 -0.5001 0.0000 -0.2936 0.0000 -0.0726 0.0000 0.0220 105. (0.00011) RY*( 6)Br 3 s( 0.00%)p 1.00( 49.82%)d 1.01( 50.18%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0071 0.5137 0.0000 0.0000 0.0039 -0.2866 0.0000 0.0000 0.0053 -0.3899 0.0000 0.4519 0.0000 -0.2757 0.0000 -0.1889 0.0000 0.2656 0.0000 0.3396 106. (0.00001) RY*( 7)Br 3 s( 96.40%)p 0.03( 2.56%)d 0.01( 1.03%) 107. (0.00001) RY*( 8)Br 3 s( 3.37%)p10.89( 36.74%)d17.75( 59.89%) 108. (0.00000) RY*( 9)Br 3 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 109. (0.00001) RY*(10)Br 3 s( 18.47%)p 1.66( 30.75%)d 2.75( 50.78%) 110. (0.00001) RY*(11)Br 3 s( 1.43%)p26.12( 37.47%)d42.60( 61.10%) 111. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 112. (0.00078) RY*( 1)Br 4 s( 75.02%)p 0.24( 18.19%)d 0.09( 6.79%) 0.0000 0.0000 0.0000 -0.0017 0.8637 -0.0637 0.0086 0.0001 0.0000 0.0000 -0.0099 -0.4236 0.0000 0.0000 0.0004 0.0192 0.0000 0.0000 0.0010 0.0449 0.0000 -0.0199 0.0000 -0.0473 0.0000 0.0021 0.0000 0.2223 0.0000 -0.1260 113. (0.00037) RY*( 2)Br 4 s( 0.00%)p 1.00( 12.03%)d 7.31( 87.97%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0012 0.0183 0.0000 0.0000 0.0229 0.3449 0.0000 0.0000 0.0015 0.0234 0.0000 -0.8362 0.0000 -0.0058 0.0000 0.2463 0.0000 0.1065 0.0000 0.3293 114. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0354 0.0000 0.0000 0.0017 0.0251 0.0000 0.0000 -0.0227 -0.3437 0.0000 -0.1113 0.0000 0.8243 0.0000 -0.4027 0.0000 0.1587 0.0000 -0.0182 115. (0.00015) RY*( 4)Br 4 s( 5.52%)p 9.18( 50.72%)d 7.92( 43.76%) 0.0000 0.0000 0.0000 -0.0164 0.1624 0.1634 0.0435 0.0000 0.0000 0.0000 -0.0422 0.7062 0.0000 0.0000 0.0019 -0.0321 0.0000 0.0000 0.0045 -0.0754 0.0000 -0.0513 0.0000 -0.1202 0.0000 0.0053 0.0000 0.5642 0.0000 -0.3196 116. (0.00011) RY*( 5)Br 4 s( 0.00%)p 1.00( 49.79%)d 1.01( 50.21%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0004 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0109 0.0000 0.0000 0.0093 -0.6803 0.0000 0.0000 -0.0026 0.1868 0.0000 -0.4776 0.0000 0.0856 0.0000 0.0185 0.0000 -0.2735 0.0000 -0.4376 117. (0.00011) RY*( 6)Br 4 s( 0.00%)p 1.00( 49.87%)d 1.01( 50.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0805 0.0000 0.0000 -0.0025 0.1845 0.0000 0.0000 -0.0092 0.6768 0.0000 0.1838 0.0000 0.5068 0.0000 0.4406 0.0000 0.0545 0.0000 -0.1169 118. (0.00001) RY*( 7)Br 4 s( 0.07%)p99.99( 38.11%)d99.99( 61.81%) 119. (0.00001) RY*( 8)Br 4 s( 97.02%)p 0.02( 1.97%)d 0.01( 1.01%) 120. (0.00001) RY*( 9)Br 4 s( 20.99%)p 1.43( 29.91%)d 2.34( 49.10%) 121. (0.00000) RY*(10)Br 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 122. (0.00000) RY*(11)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 123. (0.00001) RY*(12)Br 4 s( 1.59%)p23.68( 37.62%)d38.28( 60.80%) 124. (0.00078) RY*( 1)Br 5 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0036 0.1553 0.0000 0.0000 0.0092 0.3929 0.0000 0.0000 -0.0014 -0.0593 0.0000 0.1517 0.0000 -0.0229 0.0000 -0.0578 0.0000 -0.1613 0.0000 -0.1229 125. (0.00037) RY*( 2)Br 5 s( 0.00%)p 1.00( 12.07%)d 7.29( 87.93%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0036 -0.0537 0.0000 0.0000 -0.0020 -0.0303 0.0000 0.0000 -0.0225 -0.3411 0.0000 -0.1177 0.0000 0.0859 0.0000 -0.9072 0.0000 0.0703 0.0000 0.1735 126. (0.00037) RY*( 3)Br 5 s( 0.00%)p 1.00( 12.04%)d 7.31( 87.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0211 -0.3181 0.0000 0.0000 0.0087 0.1312 0.0000 0.0000 0.0025 0.0385 0.0000 -0.4561 0.0000 0.1912 0.0000 0.0821 0.0000 -0.7254 0.0000 0.3195 127. (0.00015) RY*( 4)Br 5 s( 5.54%)p 9.16( 50.75%)d 7.89( 43.71%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1636 0.0436 0.0000 0.0000 0.0000 0.0155 -0.2583 0.0000 0.0000 0.0391 -0.6551 0.0000 0.0000 -0.0059 0.0990 0.0000 0.3836 0.0000 -0.0581 0.0000 -0.1466 0.0000 -0.4100 0.0000 -0.3115 128. (0.00011) RY*( 5)Br 5 s( 0.00%)p 1.00( 49.76%)d 1.01( 50.24%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0005 0.0002 0.0000 0.0000 0.0000 -0.0090 0.6563 0.0000 0.0000 0.0035 -0.2583 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.5502 0.0000 -0.0448 0.0000 -0.0557 0.0000 -0.1829 0.0000 -0.4014 129. (0.00011) RY*( 6)Br 5 s( 0.00%)p 1.00( 49.87%)d 1.01( 50.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0320 0.0000 0.0000 0.0013 -0.0931 0.0000 0.0000 0.0096 -0.6992 0.0000 0.0616 0.0000 0.6136 0.0000 0.2808 0.0000 0.0252 0.0000 -0.2037 130. (0.00001) RY*( 7)Br 5 s( 21.10%)p 1.42( 29.88%)d 2.32( 49.02%) 131. (0.00000) RY*( 8)Br 5 s( 99.82%)p 0.00( 0.06%)d 0.00( 0.12%) 132. (0.00001) RY*( 9)Br 5 s( 0.22%)p99.99( 38.04%)d99.99( 61.74%) 133. (0.00001) RY*(10)Br 5 s( 97.02%)p 0.02( 1.93%)d 0.01( 1.05%) 134. (0.00001) RY*(11)Br 5 s( 1.35%)p28.00( 37.73%)d45.20( 60.92%) 135. (0.00000) RY*(12)Br 5 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 136. (0.12073) BD*( 1)Al 1 -Br 2 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.05%)d 0.08( 1.96%) 0.0000 0.0000 0.4999 0.0039 0.0000 0.0000 0.1919 0.0185 0.0000 -0.4847 -0.0468 0.0000 -0.6723 -0.0649 -0.0312 -0.0432 0.1091 -0.0332 0.0611 ( 17.25%) -0.4153*Br 2 s( 28.53%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.1907 -0.0036 0.0000 0.0000 0.4811 0.0091 0.0000 0.0000 0.6665 0.0126 0.0000 -0.0108 0.0000 -0.0150 0.0000 0.0378 0.0000 -0.0115 0.0000 0.0211 137. (0.12071) BD*( 1)Al 1 -Br 3 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.3444 0.0332 0.0000 -0.3379 -0.0326 0.0000 0.7007 0.0676 -0.0390 0.0808 -0.0793 0.0007 0.0724 ( 17.25%) -0.4153*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.3420 -0.0065 0.0000 0.0000 0.3355 0.0064 0.0000 0.0000 -0.6946 -0.0132 0.0000 -0.0135 0.0000 0.0280 0.0000 -0.0274 0.0000 0.0003 0.0000 0.0250 138. (0.12069) BD*( 1)Al 1 -Br 4 ( 82.75%) 0.9097*Al 1 s( 25.01%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.8450 -0.0815 0.0000 0.0388 0.0037 0.0000 0.0897 0.0087 -0.0110 -0.0254 0.0012 0.1193 -0.0676 ( 17.25%) -0.4153*Br 4 s( 28.54%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5342 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.8383 0.0159 0.0000 0.0000 -0.0382 -0.0007 0.0000 0.0000 -0.0889 -0.0017 0.0000 -0.0038 0.0000 -0.0088 0.0000 0.0004 0.0000 0.0413 0.0000 -0.0234 139. (0.12073) BD*( 1)Al 1 -Br 5 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 -0.5000 -0.0039 0.0000 0.0000 -0.3089 -0.0298 0.0000 -0.7838 -0.0756 0.0000 0.1181 0.0114 -0.0811 0.0122 0.0310 0.0869 0.0659 ( 17.25%) -0.4153*Br 5 s( 28.52%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 -0.5341 -0.0043 -0.0034 0.0005 0.0000 0.0000 0.0000 0.3069 0.0058 0.0000 0.0000 0.7773 0.0147 0.0000 0.0000 -0.1172 -0.0022 0.0000 -0.0281 0.0000 0.0042 0.0000 0.0107 0.0000 0.0300 0.0000 0.0228 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 ======================================================================================== 66. LP ( 1)Br 2 -- -- 142.2 291.6 -- -- -- -- 67. LP ( 2)Br 2 -- -- 56.7 323.7 -- -- -- -- 68. LP ( 3)Br 2 -- -- 105.8 43.0 -- -- -- -- 69. LP ( 1)Br 3 -- -- 34.5 315.5 -- -- -- -- 70. LP ( 2)Br 3 -- -- 121.2 287.0 -- -- -- -- 71. LP ( 3)Br 3 -- -- 103.4 25.3 -- -- -- -- 72. LP ( 1)Br 4 -- -- 83.9 177.4 -- -- -- -- 73. LP ( 2)Br 4 -- -- 90.0 267.4 -- -- -- -- 74. LP ( 3)Br 4 -- -- 6.0 357.4 -- -- -- -- 75. LP ( 1)Br 5 -- -- 98.0 68.5 -- -- -- -- 76. LP ( 2)Br 5 -- -- 90.0 338.5 -- -- -- -- 77. LP ( 3)Br 5 -- -- 8.0 68.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.86 1.08 0.027 1. BD ( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 1.06 1.08 0.030 1. BD ( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 3 1.46 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 1.77 1.08 0.039 2. BD ( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 2 1.46 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 2.18 1.08 0.043 3. BD ( 1)Al 1 -Br 4 /136. BD*( 1)Al 1 -Br 2 1.46 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 1.85 1.08 0.040 4. BD ( 1)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /137. BD*( 1)Al 1 -Br 3 1.46 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 11. CR ( 2)Br 2 / 79. RY*( 2)Al 1 1.41 68.41 0.279 11. CR ( 2)Br 2 / 80. RY*( 3)Al 1 1.74 68.41 0.310 11. CR ( 2)Br 2 / 83. RY*( 6)Al 1 0.92 68.09 0.223 12. CR ( 3)Br 2 / 79. RY*( 2)Al 1 0.50 8.72 0.059 12. CR ( 3)Br 2 / 80. RY*( 3)Al 1 0.62 8.72 0.066 25. CR ( 2)Br 3 / 80. RY*( 3)Al 1 2.89 68.41 0.399 25. CR ( 2)Br 3 / 83. RY*( 6)Al 1 0.92 68.09 0.223 26. CR ( 3)Br 3 / 80. RY*( 3)Al 1 1.03 8.72 0.085 39. CR ( 2)Br 4 / 78. RY*( 1)Al 1 3.56 68.41 0.444 39. CR ( 2)Br 4 / 83. RY*( 6)Al 1 0.91 68.09 0.222 40. CR ( 3)Br 4 / 78. RY*( 1)Al 1 1.27 8.72 0.095 53. CR ( 2)Br 5 / 79. RY*( 2)Al 1 3.02 68.41 0.408 53. CR ( 2)Br 5 / 83. RY*( 6)Al 1 0.91 68.09 0.223 54. CR ( 3)Br 5 / 79. RY*( 2)Al 1 1.07 8.72 0.087 66. LP ( 1)Br 2 / 78. RY*( 1)Al 1 0.60 1.33 0.025 66. LP ( 1)Br 2 / 79. RY*( 2)Al 1 2.07 1.33 0.047 66. LP ( 1)Br 2 / 80. RY*( 3)Al 1 2.56 1.33 0.052 66. LP ( 1)Br 2 / 83. RY*( 6)Al 1 0.70 1.02 0.024 67. LP ( 2)Br 2 / 81. RY*( 4)Al 1 0.72 0.85 0.022 67. LP ( 2)Br 2 /137. BD*( 1)Al 1 -Br 3 6.37 0.38 0.045 67. LP ( 2)Br 2 /138. BD*( 1)Al 1 -Br 4 3.02 0.38 0.031 67. LP ( 2)Br 2 /139. BD*( 1)Al 1 -Br 5 0.62 0.38 0.014 68. LP ( 3)Br 2 / 82. RY*( 5)Al 1 0.72 0.85 0.022 68. LP ( 3)Br 2 /138. BD*( 1)Al 1 -Br 4 3.65 0.38 0.034 68. LP ( 3)Br 2 /139. BD*( 1)Al 1 -Br 5 6.05 0.38 0.044 69. LP ( 1)Br 3 / 78. RY*( 1)Al 1 0.53 1.33 0.024 69. LP ( 1)Br 3 / 80. RY*( 3)Al 1 4.24 1.33 0.067 69. LP ( 1)Br 3 / 83. RY*( 6)Al 1 0.70 1.02 0.024 70. LP ( 2)Br 3 / 81. RY*( 4)Al 1 0.75 0.85 0.023 70. LP ( 2)Br 3 /136. BD*( 1)Al 1 -Br 2 6.51 0.38 0.045 70. LP ( 2)Br 3 /138. BD*( 1)Al 1 -Br 4 0.87 0.38 0.017 70. LP ( 2)Br 3 /139. BD*( 1)Al 1 -Br 5 2.63 0.38 0.029 71. LP ( 3)Br 3 / 78. RY*( 1)Al 1 0.51 0.71 0.017 71. LP ( 3)Br 3 / 82. RY*( 5)Al 1 0.74 0.85 0.023 71. LP ( 3)Br 3 /138. BD*( 1)Al 1 -Br 4 5.81 0.38 0.043 71. LP ( 3)Br 3 /139. BD*( 1)Al 1 -Br 5 4.05 0.38 0.036 72. LP ( 1)Br 4 / 78. RY*( 1)Al 1 5.24 1.33 0.075 72. LP ( 1)Br 4 / 83. RY*( 6)Al 1 0.69 1.02 0.024 73. LP ( 2)Br 4 / 79. RY*( 2)Al 1 0.65 0.71 0.019 73. LP ( 2)Br 4 / 81. RY*( 4)Al 1 0.76 0.85 0.023 73. LP ( 2)Br 4 /136. BD*( 1)Al 1 -Br 2 2.35 0.38 0.027 73. LP ( 2)Br 4 /137. BD*( 1)Al 1 -Br 3 1.07 0.38 0.018 73. LP ( 2)Br 4 /139. BD*( 1)Al 1 -Br 5 6.59 0.38 0.046 74. LP ( 3)Br 4 / 80. RY*( 3)Al 1 0.64 0.71 0.019 74. LP ( 3)Br 4 / 82. RY*( 5)Al 1 0.76 0.85 0.023 74. LP ( 3)Br 4 /136. BD*( 1)Al 1 -Br 2 4.33 0.38 0.037 74. LP ( 3)Br 4 /137. BD*( 1)Al 1 -Br 3 5.60 0.38 0.042 75. LP ( 1)Br 5 / 78. RY*( 1)Al 1 0.62 1.33 0.026 75. LP ( 1)Br 5 / 79. RY*( 2)Al 1 4.44 1.33 0.069 75. LP ( 1)Br 5 / 83. RY*( 6)Al 1 0.69 1.02 0.024 76. LP ( 2)Br 5 / 78. RY*( 1)Al 1 0.57 0.71 0.018 76. LP ( 2)Br 5 / 81. RY*( 4)Al 1 0.77 0.85 0.023 76. LP ( 2)Br 5 /136. BD*( 1)Al 1 -Br 2 1.32 0.38 0.020 76. LP ( 2)Br 5 /137. BD*( 1)Al 1 -Br 3 2.04 0.38 0.025 76. LP ( 2)Br 5 /138. BD*( 1)Al 1 -Br 4 6.64 0.38 0.046 77. LP ( 3)Br 5 / 80. RY*( 3)Al 1 0.61 0.71 0.019 77. LP ( 3)Br 5 / 82. RY*( 5)Al 1 0.77 0.85 0.023 77. LP ( 3)Br 5 /136. BD*( 1)Al 1 -Br 2 5.35 0.38 0.041 77. LP ( 3)Br 5 /137. BD*( 1)Al 1 -Br 3 4.62 0.38 0.038 136. BD*( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 0.55 0.33 0.045 136. BD*( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 1.90 0.33 0.083 136. BD*( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 2.34 0.33 0.092 136. BD*( 1)Al 1 -Br 2 / 84. RY*( 7)Al 1 1.17 0.35 0.073 136. BD*( 1)Al 1 -Br 2 / 91. RY*( 4)Br 2 1.64 0.48 0.102 137. BD*( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 3.88 0.33 0.118 137. BD*( 1)Al 1 -Br 3 / 86. RY*( 9)Al 1 0.80 0.35 0.061 137. BD*( 1)Al 1 -Br 3 /103. RY*( 4)Br 3 1.64 0.48 0.102 138. BD*( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 4.79 0.33 0.131 138. BD*( 1)Al 1 -Br 4 / 85. RY*( 8)Al 1 1.18 0.35 0.074 138. BD*( 1)Al 1 -Br 4 /115. RY*( 4)Br 4 1.64 0.48 0.102 139. BD*( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 0.56 0.33 0.045 139. BD*( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 4.06 0.33 0.121 139. BD*( 1)Al 1 -Br 5 / 86. RY*( 9)Al 1 0.74 0.35 0.059 139. BD*( 1)Al 1 -Br 5 /127. RY*( 4)Br 5 1.64 0.48 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Al 1 -Br 2 1.97609 -0.50800 137(g),139(g),138(g),80(g) 79(g) 2. BD ( 1)Al 1 -Br 3 1.97609 -0.50810 80(g),136(g),139(g),138(g) 3. BD ( 1)Al 1 -Br 4 1.97609 -0.50823 78(g),136(g),137(g),139(g) 4. BD ( 1)Al 1 -Br 5 1.97609 -0.50801 79(g),137(g),136(g),138(g) 5. CR ( 1)Al 1 2.00000 -54.45169 6. CR ( 2)Al 1 1.99994 -5.53091 7. CR ( 3)Al 1 1.99999 -2.59563 8. CR ( 4)Al 1 1.99999 -2.59563 9. CR ( 5)Al 1 1.99999 -2.59563 10. CR ( 1)Br 2 2.00000 -476.42273 11. CR ( 2)Br 2 1.99993 -67.83031 80(v),79(v),83(v) 12. CR ( 3)Br 2 1.99982 -8.14593 80(v),79(v) 13. CR ( 4)Br 2 2.00000 -55.28366 14. CR ( 5)Br 2 1.99999 -7.28508 15. CR ( 6)Br 2 1.99999 -55.28410 16. CR ( 7)Br 2 1.99996 -7.28636 17. CR ( 8)Br 2 1.99999 -55.28458 18. CR ( 9)Br 2 1.99994 -7.28776 19. CR ( 10)Br 2 1.99999 -2.47370 20. CR ( 11)Br 2 1.99999 -2.47505 21. CR ( 12)Br 2 1.99997 -2.47637 22. CR ( 13)Br 2 1.99999 -2.47370 23. CR ( 14)Br 2 1.99998 -2.47634 24. CR ( 1)Br 3 2.00000 -476.42274 25. CR ( 2)Br 3 1.99993 -67.83013 80(v),83(v) 26. CR ( 3)Br 3 1.99982 -8.14612 80(v) 27. CR ( 4)Br 3 2.00000 -55.28392 28. CR ( 5)Br 3 1.99998 -7.28556 29. CR ( 6)Br 3 2.00000 -55.28391 30. CR ( 7)Br 3 1.99998 -7.28553 31. CR ( 8)Br 3 1.99999 -55.28475 32. CR ( 9)Br 3 1.99994 -7.28797 33. CR ( 10)Br 3 1.99999 -2.47348 34. CR ( 11)Br 3 1.99998 -2.47586 35. CR ( 12)Br 3 1.99998 -2.47583 36. CR ( 13)Br 3 1.99999 -2.47346 37. CR ( 14)Br 3 1.99998 -2.47661 38. CR ( 1)Br 4 2.00000 -476.42286 39. CR ( 2)Br 4 1.99993 -67.82972 78(v),83(v) 40. CR ( 3)Br 4 1.99982 -8.14663 78(v) 41. CR ( 4)Br 4 1.99999 -55.28478 42. CR ( 5)Br 4 1.99991 -7.29006 43. CR ( 6)Br 4 2.00000 -55.28319 44. CR ( 7)Br 4 1.99999 -7.28543 45. CR ( 8)Br 4 2.00000 -55.28320 46. CR ( 9)Br 4 1.99999 -7.28548 47. CR ( 10)Br 4 1.99998 -2.47656 48. CR ( 11)Br 4 1.99998 -2.47661 49. CR ( 12)Br 4 2.00000 -2.47215 50. CR ( 13)Br 4 1.99997 -2.47667 51. CR ( 14)Br 4 1.99999 -2.47368 52. CR ( 1)Br 5 2.00000 -476.42282 53. CR ( 2)Br 5 1.99993 -67.83018 79(v),83(v) 54. CR ( 3)Br 5 1.99982 -8.14614 79(v) 55. CR ( 4)Br 5 2.00000 -55.28336 56. CR ( 5)Br 5 1.99998 -7.28598 57. CR ( 6)Br 5 1.99999 -55.28452 58. CR ( 7)Br 5 1.99992 -7.28934 59. CR ( 8)Br 5 2.00000 -55.28318 60. CR ( 9)Br 5 1.99999 -7.28545 61. CR ( 10)Br 5 1.99998 -2.47652 62. CR ( 11)Br 5 2.00000 -2.47272 63. CR ( 12)Br 5 1.99999 -2.47596 64. CR ( 13)Br 5 1.99998 -2.47652 65. CR ( 14)Br 5 1.99999 -2.47366 66. LP ( 1)Br 2 1.98432 -0.75484 80(v),79(v),83(v),78(v) 67. LP ( 2)Br 2 1.94620 -0.13813 137(v),138(v),81(v),139(v) 68. LP ( 3)Br 2 1.94618 -0.13814 139(v),138(v),82(v) 69. LP ( 1)Br 3 1.98431 -0.75484 80(v),83(v),78(v) 70. LP ( 2)Br 3 1.94618 -0.13815 136(v),139(v),138(v),81(v) 71. LP ( 3)Br 3 1.94617 -0.13815 138(v),139(v),82(v),78(v) 72. LP ( 1)Br 4 1.98430 -0.75491 78(v),83(v) 73. LP ( 2)Br 4 1.94614 -0.13822 139(v),136(v),137(v),81(v) 79(v) 74. LP ( 3)Br 4 1.94614 -0.13823 137(v),136(v),82(v),80(v) 75. LP ( 1)Br 5 1.98431 -0.75490 79(v),83(v),78(v) 76. LP ( 2)Br 5 1.94618 -0.13817 138(v),137(v),136(v),81(v) 78(v) 77. LP ( 3)Br 5 1.94617 -0.13817 136(v),137(v),82(v),80(v) 78. RY*( 1)Al 1 0.02584 0.57557 79. RY*( 2)Al 1 0.02583 0.57554 80. RY*( 3)Al 1 0.02584 0.57560 81. RY*( 4)Al 1 0.00693 0.71297 82. RY*( 5)Al 1 0.00693 0.71296 83. RY*( 6)Al 1 0.00278 0.26289 84. RY*( 7)Al 1 0.00207 0.59941 85. RY*( 8)Al 1 0.00208 0.59941 86. RY*( 9)Al 1 0.00208 0.59943 87. RY*( 10)Al 1 0.00000 2.19056 88. RY*( 1)Br 2 0.00078 1.30574 89. RY*( 2)Br 2 0.00037 0.70342 90. RY*( 3)Br 2 0.00037 0.70338 91. RY*( 4)Br 2 0.00015 0.72372 92. RY*( 5)Br 2 0.00011 0.65330 93. RY*( 6)Br 2 0.00011 0.65337 94. RY*( 7)Br 2 0.00001 34.51609 95. RY*( 8)Br 2 0.00001 1.01527 96. RY*( 9)Br 2 0.00000 26.78023 97. RY*( 10)Br 2 0.00000 23.88204 98. RY*( 11)Br 2 0.00001 0.72315 99. RY*( 12)Br 2 0.00001 0.92382 100. RY*( 1)Br 3 0.00078 1.30587 101. RY*( 2)Br 3 0.00037 0.70341 102. RY*( 3)Br 3 0.00037 0.70337 103. RY*( 4)Br 3 0.00015 0.72361 104. RY*( 5)Br 3 0.00011 0.65332 105. RY*( 6)Br 3 0.00011 0.65334 106. RY*( 7)Br 3 0.00001 34.56999 107. RY*( 8)Br 3 0.00001 0.74225 108. RY*( 9)Br 3 0.00000 26.78881 109. RY*( 10)Br 3 0.00001 1.05351 110. RY*( 11)Br 3 0.00001 0.81760 111. RY*( 12)Br 3 0.00000 23.86881 112. RY*( 1)Br 4 0.00078 1.30639 113. RY*( 2)Br 4 0.00037 0.70334 114. RY*( 3)Br 4 0.00037 0.70331 115. RY*( 4)Br 4 0.00015 0.72321 116. RY*( 5)Br 4 0.00011 0.65327 117. RY*( 6)Br 4 0.00011 0.65330 118. RY*( 7)Br 4 0.00001 0.70086 119. RY*( 8)Br 4 0.00001 34.61982 120. RY*( 9)Br 4 0.00001 1.14822 121. RY*( 10)Br 4 0.00000 26.77073 122. RY*( 11)Br 4 0.00000 23.86845 123. RY*( 12)Br 4 0.00001 0.73276 124. RY*( 1)Br 5 0.00078 1.30602 125. RY*( 2)Br 5 0.00037 0.70333 126. RY*( 3)Br 5 0.00037 0.70338 127. RY*( 4)Br 5 0.00015 0.72352 128. RY*( 5)Br 5 0.00011 0.65330 129. RY*( 6)Br 5 0.00011 0.65333 130. RY*( 7)Br 5 0.00001 1.14274 131. RY*( 8)Br 5 0.00000 26.81222 132. RY*( 9)Br 5 0.00001 0.70602 133. RY*( 10)Br 5 0.00001 34.57285 134. RY*( 11)Br 5 0.00001 0.72532 135. RY*( 12)Br 5 0.00000 23.88096 136. BD*( 1)Al 1 -Br 2 0.12073 0.24461 138(g),139(g),137(g),80(g) 91(g),79(g),84(g) 137. BD*( 1)Al 1 -Br 3 0.12071 0.24464 138(g),136(g),139(g),80(g) 103(g),86(g) 138. BD*( 1)Al 1 -Br 4 0.12069 0.24464 137(g),136(g),139(g),78(g) 115(g),85(g) 139. BD*( 1)Al 1 -Br 5 0.12073 0.24457 136(g),138(g),137(g),79(g) 127(g),86(g) ------------------------------- Total Lewis 153.40906 ( 99.6163%) Valence non-Lewis 0.48286 ( 0.3135%) Rydberg non-Lewis 0.10808 ( 0.0702%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d,p)|Al1Br4(1-)|HS501 7|15-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||AlBr4- optimisation||-1,1|Al,-2.34694 28237,-1.1011369449,-0.3286144162|Br,-0.3859385787,-1.4244790233,0.880 3053748|Br,-3.6649962094,0.4861260907,0.7457170298|Br,-3.5111708767,-3 .1098113426,-0.469849443|Br,-1.824263159,-0.354420945,-2.4689217454||V ersion=EM64W-G09RevD.01|State=1-A|HF=-10529.6712395|RMSD=1.600e-009|RM SF=2.917e-005|Dipole=-0.0008717,-0.0009688,-0.0005326|Quadrupole=0.001 4775,0.0012315,-0.0027091,0.000338,-0.0010682,0.0002921|PG=C01 [X(Al1B r4)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 14 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 10:18:27 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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: "H:\IMM2\hs5017_AlBr4-_opt.chk" ------------------- AlBr4- optimisation ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-2.3469428237,-1.1011369449,-0.3286144162 Br,0,-0.3859385787,-1.4244790233,0.8803053748 Br,0,-3.6649962094,0.4861260907,0.7457170298 Br,0,-3.5111708767,-3.1098113426,-0.469849443 Br,0,-1.824263159,-0.354420945,-2.4689217454 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3263 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3261 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.326 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3263 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4198 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.479 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4718 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4938 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4637 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4993 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 119.9556 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -119.9327 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.027 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0403 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 -2.346943 -1.101137 -0.328614 2 35 0 -0.385939 -1.424479 0.880305 3 35 0 -3.664996 0.486126 0.745717 4 35 0 -3.511171 -3.109811 -0.469849 5 35 0 -1.824263 -0.354421 -2.468922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.326279 0.000000 3 Br 2.326125 3.797466 0.000000 4 Br 2.325972 3.798729 3.798951 0.000000 5 Br 2.326305 3.798832 3.798515 3.799227 0.000000 Stoichiometry AlBr4(1-) Framework group C1[X(AlBr4)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000549 0.000385 0.000086 2 35 0 0.524753 -1.325570 -1.837705 3 35 0 0.941789 -0.924024 1.915372 4 35 0 -2.311156 0.106003 0.245215 5 35 0 0.844818 2.143449 -0.322914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4438844 0.4438559 0.4436606 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 384 primitive gaussians, 139 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1437.9412468059 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+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. NBasis= 139 RedAO= T EigKep= 6.67D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "H:\IMM2\hs5017_AlBr4-_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791906. 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) = -10529.6712395 A.U. after 1 cycles NFock= 1 Conv=0.86D-09 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 139 NOA= 77 NOB= 77 NVA= 62 NVB= 62 **** Warning!!: The largest alpha MO coefficient is 0.16885548D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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 canonical form, NReq=48715900. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 2.65D-14 5.56D-09 XBig12= 7.42D+01 3.13D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.65D-14 5.56D-09 XBig12= 7.08D+00 7.34D-01. 15 vectors produced by pass 2 Test12= 2.65D-14 5.56D-09 XBig12= 1.67D-01 1.28D-01. 15 vectors produced by pass 3 Test12= 2.65D-14 5.56D-09 XBig12= 6.47D-03 2.40D-02. 15 vectors produced by pass 4 Test12= 2.65D-14 5.56D-09 XBig12= 9.82D-06 7.86D-04. 15 vectors produced by pass 5 Test12= 2.65D-14 5.56D-09 XBig12= 1.32D-08 3.03D-05. 4 vectors produced by pass 6 Test12= 2.65D-14 5.56D-09 XBig12= 1.81D-11 7.39D-07. 3 vectors produced by pass 7 Test12= 2.65D-14 5.56D-09 XBig12= 4.23D-14 4.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 97 with 15 vectors. Isotropic polarizability for W= 0.000000 87.44 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.74105-482.74085-482.74081-482.74078 -61.70516 Alpha occ. eigenvalues -- -61.70301 -61.70296 -61.70293 -56.22088 -56.22083 Alpha occ. eigenvalues -- -56.22080 -56.22066 -56.21943 -56.21942 -56.21939 Alpha occ. eigenvalues -- -56.21925 -56.21924 -56.21922 -56.21898 -56.21898 Alpha occ. eigenvalues -- -55.96945 -8.41365 -8.41304 -8.41299 -8.41296 Alpha occ. eigenvalues -- -6.36177 -6.36171 -6.36168 -6.36166 -6.35609 Alpha occ. eigenvalues -- -6.35609 -6.35603 -6.35603 -6.35601 -6.35600 Alpha occ. eigenvalues -- -6.35598 -6.35598 -4.04475 -2.59825 -2.59825 Alpha occ. eigenvalues -- -2.59825 -2.47833 -2.47828 -2.47825 -2.47823 Alpha occ. eigenvalues -- -2.47663 -2.47663 -2.47658 -2.47658 -2.47655 Alpha occ. eigenvalues -- -2.47655 -2.47653 -2.47653 -2.47209 -2.47209 Alpha occ. eigenvalues -- -2.47204 -2.47204 -2.47201 -2.47201 -2.47199 Alpha occ. eigenvalues -- -2.47199 -0.60894 -0.58944 -0.58939 -0.58935 Alpha occ. eigenvalues -- -0.27587 -0.19806 -0.19803 -0.19800 -0.15119 Alpha occ. eigenvalues -- -0.15118 -0.14413 -0.14412 -0.14410 -0.12455 Alpha occ. eigenvalues -- -0.12454 -0.12450 Alpha virt. eigenvalues -- 0.15199 0.20574 0.20582 0.20587 0.23806 Alpha virt. eigenvalues -- 0.31216 0.31218 0.31218 0.43888 0.43890 Alpha virt. eigenvalues -- 0.46697 0.46699 0.46700 0.54892 0.54893 Alpha virt. eigenvalues -- 0.54895 0.58039 0.60411 0.60412 0.60416 Alpha virt. eigenvalues -- 0.60523 0.60524 0.61492 0.61494 0.61495 Alpha virt. eigenvalues -- 0.62969 0.62971 0.62973 0.65851 0.65853 Alpha virt. eigenvalues -- 0.69315 0.69732 0.69736 0.69736 0.76216 Alpha virt. eigenvalues -- 0.76220 0.76233 0.83718 0.83724 0.83737 Alpha virt. eigenvalues -- 0.91515 0.91522 0.91551 0.93359 0.93362 Alpha virt. eigenvalues -- 1.00505 1.18254 1.18258 1.18269 1.81393 Alpha virt. eigenvalues -- 1.81404 1.81413 1.88520 2.21446 8.87352 Alpha virt. eigenvalues -- 8.87365 8.87373 8.99407 74.94726 74.94993 Alpha virt. eigenvalues -- 74.95231 77.59422 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.74105-482.74085-482.74081-482.74078 -61.70516 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 -0.00007 2 2S -0.00003 0.00000 0.00000 0.00000 -0.00029 3 2PX -0.00001 -0.00004 0.00001 0.00000 0.00000 4 2PY 0.00000 -0.00001 -0.00004 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00004 0.00000 6 3S -0.00067 0.00010 -0.00006 -0.00003 -0.00566 7 3PX 0.00000 0.00003 -0.00001 0.00000 0.00000 8 3PY 0.00000 0.00001 0.00002 0.00001 0.00000 9 3PZ 0.00000 0.00000 -0.00001 0.00002 0.00000 10 4S 0.00697 -0.00104 0.00061 0.00034 0.06034 11 4PX -0.00032 -0.00190 0.00042 -0.00004 -0.00023 12 4PY 0.00013 -0.00041 -0.00181 -0.00066 0.00010 13 4PZ 0.00006 0.00017 0.00064 -0.00185 0.00006 14 5XX -0.00001 -0.00015 0.00004 0.00003 0.00002 15 5YY 0.00002 0.00010 0.00009 -0.00001 0.00005 16 5ZZ 0.00003 0.00005 -0.00012 -0.00002 0.00006 17 5XY 0.00000 0.00004 0.00009 0.00002 0.00000 18 5XZ 0.00000 0.00003 -0.00005 0.00008 0.00000 19 5YZ 0.00000 -0.00002 0.00000 -0.00014 0.00000 20 2 Br 1S 0.40576 -0.21736 0.31377 0.82427 -0.20663 21 2S 0.01342 -0.00709 0.01020 0.02675 0.57475 22 3S -0.01847 0.00958 -0.01372 -0.03589 -0.14281 23 4S -0.01869 0.00965 -0.01382 -0.03612 -0.20079 24 5S -0.00886 0.00500 -0.00730 -0.01929 -0.09074 25 6S -0.01377 0.00581 -0.00787 -0.01992 -0.13416 26 7PX 0.00000 0.00000 0.00000 -0.00001 -0.00005 27 7PY 0.00001 -0.00001 0.00000 0.00001 0.00012 28 7PZ 0.00001 -0.00001 0.00001 0.00002 0.00017 29 8PX 0.00001 0.00001 0.00000 0.00002 0.00010 30 8PY -0.00002 0.00002 0.00000 -0.00005 -0.00024 31 8PZ -0.00003 0.00002 -0.00004 -0.00006 -0.00033 32 9PX -0.00007 -0.00008 -0.00002 -0.00011 -0.00057 33 9PY 0.00015 -0.00010 0.00001 0.00024 0.00142 34 9PZ 0.00020 -0.00009 0.00018 0.00028 0.00196 35 10PX 0.00032 0.00029 0.00003 0.00029 0.00245 36 10PY -0.00066 0.00031 0.00007 -0.00059 -0.00609 37 10PZ -0.00089 0.00028 -0.00054 -0.00063 -0.00841 38 11XX 0.01789 -0.00923 0.01319 0.03447 0.18259 39 11YY 0.01789 -0.00921 0.01319 0.03447 0.18262 40 11ZZ 0.01790 -0.00922 0.01319 0.03448 0.18265 41 11XY 0.00000 0.00000 0.00001 0.00000 -0.00002 42 11XZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 43 11YZ 0.00000 -0.00001 0.00000 0.00000 0.00006 44 12XX 0.00568 -0.00264 0.00376 0.00971 0.05632 45 12YY 0.00564 -0.00271 0.00376 0.00968 0.05600 46 12ZZ 0.00560 -0.00269 0.00374 0.00968 0.05566 47 12XY 0.00003 0.00001 -0.00006 0.00003 0.00018 48 12XZ 0.00003 0.00004 0.00004 0.00000 0.00024 49 12YZ -0.00006 0.00006 -0.00001 -0.00001 -0.00059 50 3 Br 1S 0.43195 -0.27779 0.66114 -0.53750 -0.20825 51 2S 0.01427 -0.00905 0.02147 -0.01742 0.57923 52 3S -0.01961 0.01221 -0.02883 0.02334 -0.14389 53 4S -0.01983 0.01230 -0.02902 0.02348 -0.20233 54 5S -0.00947 0.00641 -0.01544 0.01263 -0.09150 55 6S -0.01440 0.00726 -0.01618 0.01267 -0.13495 56 7PX -0.00001 0.00000 -0.00001 0.00001 -0.00009 57 7PY 0.00001 0.00000 0.00000 -0.00001 0.00009 58 7PZ -0.00001 0.00001 -0.00002 0.00001 -0.00018 59 8PX 0.00002 0.00001 0.00003 -0.00003 0.00017 60 8PY -0.00002 0.00002 -0.00001 0.00003 -0.00017 61 8PZ 0.00004 -0.00003 0.00006 -0.00003 0.00034 62 9PX -0.00012 -0.00004 -0.00014 0.00013 -0.00102 63 9PY 0.00011 -0.00009 0.00006 -0.00016 0.00100 64 9PZ -0.00021 0.00015 -0.00029 0.00016 -0.00205 65 10PX 0.00053 0.00018 0.00034 -0.00031 0.00438 66 10PY -0.00048 0.00028 -0.00005 0.00044 -0.00427 67 10PZ 0.00094 -0.00044 0.00073 -0.00027 0.00879 68 11XX 0.01898 -0.01175 0.02770 -0.02240 0.18400 69 11YY 0.01899 -0.01174 0.02770 -0.02241 0.18400 70 11ZZ 0.01899 -0.01175 0.02770 -0.02241 0.18405 71 11XY 0.00000 0.00000 0.00001 0.00001 -0.00002 72 11XZ 0.00000 0.00000 0.00001 0.00000 0.00004 73 11YZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 74 12XX 0.00597 -0.00336 0.00782 -0.00627 0.05658 75 12YY 0.00596 -0.00344 0.00783 -0.00623 0.05657 76 12ZZ 0.00591 -0.00336 0.00781 -0.00625 0.05599 77 12XY 0.00003 -0.00001 -0.00004 -0.00006 0.00022 78 12XZ -0.00006 -0.00004 -0.00004 0.00000 -0.00045 79 12YZ 0.00004 -0.00004 0.00002 0.00001 0.00043 80 4 Br 1S 0.63325 0.75114 -0.14541 -0.05825 -0.21599 81 2S 0.02080 0.02433 -0.00469 -0.00188 0.60068 82 3S -0.02837 -0.03255 0.00625 0.00249 -0.14905 83 4S -0.02864 -0.03274 0.00628 0.00250 -0.20970 84 5S -0.01419 -0.01770 0.00347 0.00140 -0.09519 85 6S -0.01921 -0.01738 0.00312 0.00120 -0.13867 86 7PX 0.00002 0.00002 0.00000 0.00000 0.00022 87 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001 88 7PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 89 8PX -0.00006 -0.00007 0.00001 0.00001 -0.00043 90 8PY 0.00000 0.00001 0.00002 0.00001 0.00002 91 8PZ 0.00001 0.00001 -0.00001 0.00002 0.00004 92 9PX 0.00036 0.00034 -0.00006 -0.00004 0.00256 93 9PY -0.00001 -0.00004 -0.00010 -0.00003 -0.00011 94 9PZ -0.00004 -0.00004 0.00004 -0.00010 -0.00027 95 10PX -0.00138 -0.00067 0.00009 0.00007 -0.01080 96 10PY 0.00004 0.00013 0.00036 0.00013 0.00047 97 10PZ 0.00014 0.00008 -0.00015 0.00037 0.00114 98 11XX 0.02740 0.03124 -0.00599 -0.00239 0.19074 99 11YY 0.02739 0.03124 -0.00598 -0.00239 0.19063 100 11ZZ 0.02739 0.03123 -0.00600 -0.00239 0.19063 101 11XY 0.00000 0.00000 0.00000 0.00000 -0.00001 102 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 103 11YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 104 12XX 0.00821 0.00866 -0.00163 -0.00063 0.05745 105 12YY 0.00835 0.00865 -0.00169 -0.00064 0.05859 106 12ZZ 0.00834 0.00868 -0.00156 -0.00064 0.05858 107 12XY 0.00001 0.00001 0.00003 0.00002 0.00006 108 12XZ 0.00002 0.00000 0.00000 0.00003 0.00014 109 12YZ 0.00000 0.00001 -0.00001 0.00007 -0.00001 110 5 Br 1S 0.48751 -0.54872 -0.65803 -0.13413 -0.21073 111 2S 0.01607 -0.01784 -0.02132 -0.00434 0.58610 112 3S -0.02203 0.02399 0.02855 0.00579 -0.14554 113 4S -0.02226 0.02416 0.02872 0.00583 -0.20469 114 5S -0.01077 0.01276 0.01548 0.00318 -0.09269 115 6S -0.01572 0.01375 0.01539 0.00301 -0.13612 116 7PX -0.00001 0.00000 0.00001 0.00000 -0.00008 117 7PY -0.00001 0.00002 0.00002 0.00000 -0.00020 118 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00003 119 8PX 0.00002 0.00000 -0.00003 -0.00001 0.00016 120 8PY 0.00005 -0.00005 -0.00005 -0.00001 0.00039 121 8PZ -0.00001 0.00001 0.00000 0.00002 -0.00006 122 9PX -0.00012 0.00001 0.00016 0.00003 -0.00093 123 9PY -0.00026 0.00028 0.00026 0.00004 -0.00232 124 9PZ 0.00004 -0.00004 -0.00002 -0.00011 0.00035 125 10PX 0.00051 0.00005 -0.00043 -0.00006 0.00396 126 10PY 0.00111 -0.00075 -0.00051 -0.00003 0.00989 127 10PZ -0.00018 0.00009 0.00000 0.00040 -0.00150 128 11XX 0.02130 -0.02307 -0.02740 -0.00555 0.18612 129 11YY 0.02131 -0.02307 -0.02740 -0.00556 0.18620 130 11ZZ 0.02130 -0.02305 -0.02741 -0.00556 0.18611 131 11XY 0.00001 0.00000 -0.00001 0.00000 0.00004 132 11XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 133 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 134 12XX 0.00663 -0.00654 -0.00764 -0.00155 0.05720 135 12YY 0.00653 -0.00652 -0.00763 -0.00153 0.05637 136 12ZZ 0.00663 -0.00662 -0.00760 -0.00150 0.05731 137 12XY -0.00006 -0.00003 0.00003 0.00000 -0.00045 138 12XZ 0.00001 -0.00001 0.00002 -0.00008 0.00007 139 12YZ 0.00002 -0.00001 0.00000 0.00000 0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -61.70301 -61.70296 -61.70293 -56.22088 -56.22083 1 1 Al 1S 0.00000 0.00000 0.00000 0.00006 -0.00004 2 2S 0.00001 0.00000 0.00000 0.00004 -0.00003 3 2PX -0.00032 -0.00005 -0.00001 0.00025 -0.00002 4 2PY -0.00005 0.00031 -0.00010 0.00002 0.00024 5 2PZ 0.00003 -0.00009 -0.00031 -0.00002 -0.00007 6 3S 0.00008 0.00005 -0.00003 -0.00137 0.00101 7 3PX 0.00019 0.00003 0.00001 0.00146 -0.00012 8 3PY 0.00003 -0.00018 0.00006 0.00012 0.00143 9 3PZ -0.00002 0.00006 0.00019 -0.00014 -0.00039 10 4S -0.00084 -0.00051 0.00031 -0.00221 0.00165 11 4PX -0.01687 -0.00276 -0.00071 0.00271 -0.00022 12 4PY -0.00243 0.01613 -0.00508 0.00021 0.00262 13 4PZ 0.00149 -0.00491 -0.01628 -0.00026 -0.00072 14 5XX -0.00132 -0.00024 0.00025 0.00141 -0.00042 15 5YY 0.00083 -0.00078 -0.00009 -0.00015 -0.00094 16 5ZZ 0.00049 0.00102 -0.00016 0.00002 0.00041 17 5XY 0.00025 -0.00077 0.00010 -0.00015 -0.00059 18 5XZ 0.00023 0.00040 0.00067 -0.00018 0.00027 19 5YZ 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55 6S 0.76360 56 7PX 1.99720 57 7PY 1.99721 58 7PZ 1.99701 59 8PX 1.99349 60 8PY 1.99350 61 8PZ 1.99287 62 9PX 0.97163 63 9PY 0.97230 64 9PZ 0.91703 65 10PX 0.89889 66 10PY 0.90037 67 10PZ 0.77740 68 11XX 1.05574 69 11YY 1.05575 70 11ZZ 1.05504 71 11XY 1.99072 72 11XZ 1.99047 73 11YZ 1.99048 74 12XX 0.06985 75 12YY 0.06954 76 12ZZ 0.08913 77 12XY 0.01063 78 12XZ 0.01357 79 12YZ 0.01369 80 4 Br 1S 2.00279 81 2S 2.18890 82 3S 0.73467 83 4S 1.66610 84 5S 1.17313 85 6S 0.76355 86 7PX 1.99689 87 7PY 1.99727 88 7PZ 1.99726 89 8PX 1.99250 90 8PY 1.99369 91 8PZ 1.99368 92 9PX 0.88409 93 9PY 0.98894 94 9PZ 0.98796 95 10PX 0.70425 96 10PY 0.93716 97 10PZ 0.93506 98 11XX 1.05453 99 11YY 1.05592 100 11ZZ 1.05591 101 11XY 1.99049 102 11XZ 1.99048 103 11YZ 1.99086 104 12XX 0.10284 105 12YY 0.06446 106 12ZZ 0.06475 107 12XY 0.01238 108 12XZ 0.01254 109 12YZ 0.00947 110 5 Br 1S 2.00279 111 2S 2.18889 112 3S 0.73468 113 4S 1.66611 114 5S 1.17310 115 6S 0.76367 116 7PX 1.99722 117 7PY 1.99694 118 7PZ 1.99726 119 8PX 1.99353 120 8PY 1.99267 121 8PZ 1.99367 122 9PX 0.97504 123 9PY 0.89880 124 9PZ 0.98708 125 10PX 0.90648 126 10PY 0.73706 127 10PZ 0.93318 128 11XX 1.05578 129 11YY 1.05476 130 11ZZ 1.05590 131 11XY 1.99042 132 11XZ 1.99080 133 11YZ 1.99053 134 12XX 0.06876 135 12YY 0.09646 136 12ZZ 0.06499 137 12XY 0.01402 138 12XZ 0.00974 139 12YZ 0.01241 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.200209 0.357251 0.357292 0.357330 0.357244 2 Br 0.357251 35.061767 -0.025464 -0.025396 -0.025392 3 Br 0.357292 -0.025464 35.061636 -0.025382 -0.025409 4 Br 0.357330 -0.025396 -0.025382 35.061326 -0.025370 5 Br 0.357244 -0.025392 -0.025409 -0.025370 35.061654 Mulliken charges: 1 1 Al 0.370674 2 Br -0.342766 3 Br -0.342674 4 Br -0.342508 5 Br -0.342727 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.370674 2 Br -0.342766 3 Br -0.342674 4 Br -0.342508 5 Br -0.342727 APT charges: 1 1 Al 1.699276 2 Br -0.674877 3 Br -0.674819 4 Br -0.674734 5 Br -0.674845 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.699276 2 Br -0.674877 3 Br -0.674819 4 Br -0.674734 5 Br -0.674845 Electronic spatial extent (au): = 2925.9153 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0032 Y= 0.0013 Z= 0.0009 Tot= 0.0036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9284 YY= -98.9342 ZZ= -98.9286 XY= 0.0003 XZ= -0.0004 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0020 YY= -0.0038 ZZ= 0.0018 XY= 0.0003 XZ= -0.0004 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1257 YYY= -6.9737 ZZZ= -0.8272 XYY= -5.7666 XXY= -0.9463 XXZ= -2.3483 XZZ= -5.3520 YZZ= 7.8999 YYZ= 3.1819 XYZ= 1.0680 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -954.4574 YYYY= -952.9294 ZZZZ= -952.2164 XXXY= 0.3018 XXXZ= 0.5681 YYYX= -1.9102 YYYZ= 0.1226 ZZZX= -0.9937 ZZZY= -0.5073 XXYY= -316.5202 XXZZ= -316.4030 YYZZ= -317.8884 XXYZ= 0.3725 YYXZ= 0.4238 ZZXY= 1.6075 N-N= 1.437941246806D+03 E-N=-2.801597773886D+04 KE= 1.046526339068D+04 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.741054 583.746108 2 O -482.740852 583.683655 3 O -482.740806 583.682652 4 O -482.740780 583.682238 5 O -61.705158 119.385736 6 O -61.703009 119.508165 7 O -61.702958 119.508304 8 O -61.702929 119.508436 9 O -56.220879 117.129538 10 O -56.220827 117.129473 11 O -56.220800 117.129415 12 O -56.220662 117.135438 13 O -56.219433 117.135906 14 O -56.219422 117.136010 15 O -56.219392 117.135774 16 O -56.219251 117.142272 17 O -56.219243 117.142457 18 O -56.219217 117.142426 19 O -56.218981 117.152486 20 O -56.218980 117.152436 21 O -55.969446 79.151414 22 O -8.413649 27.587995 23 O -8.413037 27.606228 24 O -8.412987 27.606281 25 O -8.412961 27.606310 26 O -6.361766 26.132648 27 O -6.361710 26.132631 28 O -6.361681 26.132681 29 O -6.361662 26.133454 30 O -6.356089 26.144325 31 O -6.356089 26.144521 32 O -6.356035 26.143779 33 O -6.356032 26.145100 34 O -6.356007 26.143932 35 O -6.356003 26.145563 36 O -6.355983 26.146780 37 O -6.355982 26.147374 38 O -4.044750 10.776572 39 O -2.598251 9.812468 40 O -2.598249 9.812448 41 O -2.598249 9.812453 42 O -2.478334 21.385730 43 O -2.478278 21.385740 44 O -2.478250 21.385739 45 O -2.478231 21.385750 46 O -2.476632 21.394840 47 O -2.476631 21.394844 48 O -2.476576 21.394821 49 O -2.476576 21.394874 50 O -2.476548 21.394846 51 O -2.476547 21.394869 52 O -2.476530 21.394966 53 O -2.476529 21.394867 54 O -2.472094 21.402060 55 O -2.472094 21.402060 56 O -2.472039 21.402060 57 O -2.472039 21.402062 58 O -2.472011 21.402058 59 O -2.472011 21.402059 60 O -2.471993 21.402058 61 O -2.471993 21.402060 62 O -0.608937 3.514804 63 O -0.589443 3.834528 64 O -0.589386 3.834553 65 O -0.589354 3.834656 66 O -0.275873 2.172890 67 O -0.198063 2.216931 68 O -0.198026 2.216521 69 O -0.197996 2.216396 70 O -0.151188 2.227973 71 O -0.151175 2.228089 72 O -0.144132 2.353823 73 O -0.144120 2.354179 74 O -0.144105 2.354465 75 O -0.124553 2.506496 76 O -0.124537 2.506530 77 O -0.124501 2.506620 78 V 0.151990 2.721515 79 V 0.205745 1.480819 80 V 0.205821 1.480952 81 V 0.205874 1.480966 82 V 0.238064 0.930440 83 V 0.312163 1.381979 84 V 0.312178 1.381947 85 V 0.312184 1.382232 86 V 0.438878 1.659845 87 V 0.438903 1.659751 88 V 0.466972 1.969048 89 V 0.466987 1.968852 90 V 0.467004 1.968882 91 V 0.548916 1.693773 92 V 0.548929 1.693984 93 V 0.548953 1.694391 94 V 0.580395 2.988246 95 V 0.604109 2.272467 96 V 0.604125 2.272614 97 V 0.604162 2.272684 98 V 0.605228 2.611386 99 V 0.605238 2.611336 100 V 0.614924 2.320737 101 V 0.614938 2.320714 102 V 0.614954 2.320286 103 V 0.629685 2.144120 104 V 0.629707 2.144232 105 V 0.629726 2.144373 106 V 0.658511 2.859619 107 V 0.658527 2.859714 108 V 0.693154 1.986573 109 V 0.697322 2.806027 110 V 0.697356 2.806410 111 V 0.697363 2.806863 112 V 0.762157 3.390865 113 V 0.762201 3.390796 114 V 0.762328 3.390500 115 V 0.837178 3.697265 116 V 0.837245 3.697360 117 V 0.837372 3.697735 118 V 0.915152 2.875043 119 V 0.915222 2.874523 120 V 0.915507 2.874642 121 V 0.933593 2.092336 122 V 0.933617 2.092384 123 V 1.005052 3.051036 124 V 1.182540 2.892466 125 V 1.182584 2.892864 126 V 1.182692 2.892302 127 V 1.813932 6.582652 128 V 1.814043 6.582854 129 V 1.814126 6.582887 130 V 1.885201 6.730284 131 V 2.214462 6.133575 132 V 8.873522 33.596060 133 V 8.873646 33.596479 134 V 8.873728 33.596870 135 V 8.994066 33.988727 136 V 74.947264 343.700189 137 V 74.949927 343.710702 138 V 74.952308 343.720166 139 V 77.594218 354.051688 Total kinetic energy from orbitals= 1.046526339068D+04 Exact polarizability: 87.449 0.002 87.443 -0.001 0.001 87.416 Approx polarizability: 133.228 0.004 133.218 -0.003 -0.001 133.171 ******************************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: AlBr4- optimisation Storage needed: 58783 in NPA, 77756 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.45169 2 Al 1 S Cor( 2S) 1.99994 -5.53093 3 Al 1 S Val( 3S) 0.68358 -0.04893 4 Al 1 S Ryd( 4S) 0.00274 0.26249 5 Al 1 S Ryd( 5S) 0.00000 2.19056 6 Al 1 px Cor( 2p) 1.99999 -2.59563 7 Al 1 px Val( 3p) 0.36583 0.11712 8 Al 1 px Ryd( 4p) 0.01171 0.32484 9 Al 1 py Cor( 2p) 1.99999 -2.59563 10 Al 1 py Val( 3p) 0.36585 0.11709 11 Al 1 py Ryd( 4p) 0.01170 0.32483 12 Al 1 pz Cor( 2p) 1.99999 -2.59563 13 Al 1 pz Val( 3p) 0.36583 0.11705 14 Al 1 pz Ryd( 4p) 0.01170 0.32483 15 Al 1 dxy Ryd( 3d) 0.00805 0.77700 16 Al 1 dxz Ryd( 3d) 0.00805 0.77695 17 Al 1 dyz Ryd( 3d) 0.00927 0.84617 18 Al 1 dx2y2 Ryd( 3d) 0.00973 0.87220 19 Al 1 dz2 Ryd( 3d) 0.00912 0.83725 20 Br 2 S Cor( 1S) 2.00000 -476.42273 21 Br 2 S Cor( 2S) 1.99993 -67.82943 22 Br 2 S Cor( 3S) 1.99982 -8.14528 23 Br 2 S Val( 4S) 1.89001 -0.96700 24 Br 2 S Ryd( 5S) 0.00065 1.01938 25 Br 2 S Ryd( 8S) 0.00004 34.74568 26 Br 2 S Ryd( 7S) 0.00000 26.66599 27 Br 2 S Ryd( 6S) 0.00000 24.12399 28 Br 2 px Cor( 2p) 2.00000 -55.28366 29 Br 2 px Cor( 3p) 1.99999 -7.28506 30 Br 2 px Val( 4p) 1.93470 -0.13951 31 Br 2 px Ryd( 5p) 0.00019 0.76254 32 Br 2 py Cor( 2p) 1.99999 -55.28410 33 Br 2 py Cor( 3p) 1.99996 -7.28637 34 Br 2 py Val( 4p) 1.88017 -0.14638 35 Br 2 py Ryd( 5p) 0.00031 0.84388 36 Br 2 pz Cor( 2p) 1.99999 -55.28458 37 Br 2 pz Cor( 3p) 1.99994 -7.28779 38 Br 2 pz Val( 4p) 1.82076 -0.15388 39 Br 2 pz Ryd( 5p) 0.00044 0.93288 40 Br 2 dxy Cor( 3d) 1.99999 -2.47370 41 Br 2 dxy Ryd( 4d) 0.00074 0.66038 42 Br 2 dxz Cor( 3d) 1.99999 -2.47505 43 Br 2 dxz Ryd( 4d) 0.00127 0.67979 44 Br 2 dyz Cor( 3d) 1.99997 -2.47637 45 Br 2 dyz Ryd( 4d) 0.00278 0.78438 46 Br 2 dx2y2 Cor( 3d) 1.99999 -2.47370 47 Br 2 dx2y2 Ryd( 4d) 0.00078 0.65993 48 Br 2 dz2 Cor( 3d) 1.99998 -2.47634 49 Br 2 dz2 Ryd( 4d) 0.00191 0.70667 50 Br 3 S Cor( 1S) 2.00000 -476.42274 51 Br 3 S Cor( 2S) 1.99993 -67.82925 52 Br 3 S Cor( 3S) 1.99982 -8.14546 53 Br 3 S Val( 4S) 1.88999 -0.96704 54 Br 3 S Ryd( 5S) 0.00065 1.01956 55 Br 3 S Ryd( 8S) 0.00004 34.74272 56 Br 3 S Ryd( 7S) 0.00000 26.67423 57 Br 3 S Ryd( 6S) 0.00000 24.11889 58 Br 3 px Cor( 2p) 2.00000 -55.28392 59 Br 3 px Cor( 3p) 1.99998 -7.28555 60 Br 3 px Val( 4p) 1.91216 -0.14237 61 Br 3 px Ryd( 5p) 0.00024 0.79617 62 Br 3 py Cor( 2p) 2.00000 -55.28391 63 Br 3 py Cor( 3p) 1.99998 -7.28552 64 Br 3 py Val( 4p) 1.91340 -0.14221 65 Br 3 py Ryd( 5p) 0.00024 0.79420 66 Br 3 pz Cor( 2p) 1.99999 -55.28475 67 Br 3 pz Cor( 3p) 1.99994 -7.28800 68 Br 3 pz Val( 4p) 1.81005 -0.15525 69 Br 3 pz Ryd( 5p) 0.00046 0.94891 70 Br 3 dxy Cor( 3d) 1.99999 -2.47348 71 Br 3 dxy Ryd( 4d) 0.00072 0.66366 72 Br 3 dxz Cor( 3d) 1.99998 -2.47586 73 Br 3 dxz Ryd( 4d) 0.00202 0.73040 74 Br 3 dyz Cor( 3d) 1.99998 -2.47583 75 Br 3 dyz Ryd( 4d) 0.00201 0.72662 76 Br 3 dx2y2 Cor( 3d) 1.99999 -2.47346 77 Br 3 dx2y2 Ryd( 4d) 0.00058 0.64745 78 Br 3 dz2 Cor( 3d) 1.99998 -2.47661 79 Br 3 dz2 Ryd( 4d) 0.00215 0.72303 80 Br 4 S Cor( 1S) 2.00000 -476.42286 81 Br 4 S Cor( 2S) 1.99993 -67.82884 82 Br 4 S Cor( 3S) 1.99982 -8.14597 83 Br 4 S Val( 4S) 1.88996 -0.96713 84 Br 4 S Ryd( 5S) 0.00065 1.02018 85 Br 4 S Ryd( 8S) 0.00004 34.75366 86 Br 4 S Ryd( 7S) 0.00000 26.66197 87 Br 4 S Ryd( 6S) 0.00000 24.11971 88 Br 4 px Cor( 2p) 1.99999 -55.28478 89 Br 4 px Cor( 3p) 1.99991 -7.29011 90 Br 4 px Val( 4p) 1.74849 -0.16308 91 Br 4 px Ryd( 5p) 0.00059 1.04067 92 Br 4 py Cor( 2p) 2.00000 -55.28319 93 Br 4 py Cor( 3p) 1.99999 -7.28542 94 Br 4 py Val( 4p) 1.94441 -0.13837 95 Br 4 py Ryd( 5p) 0.00017 0.74801 96 Br 4 pz Cor( 2p) 2.00000 -55.28321 97 Br 4 pz Cor( 3p) 1.99999 -7.28546 98 Br 4 pz Val( 4p) 1.94260 -0.13860 99 Br 4 pz Ryd( 5p) 0.00018 0.75056 100 Br 4 dxy Cor( 3d) 1.99998 -2.47656 101 Br 4 dxy Ryd( 4d) 0.00155 0.67438 102 Br 4 dxz Cor( 3d) 1.99998 -2.47660 103 Br 4 dxz Ryd( 4d) 0.00162 0.67969 104 Br 4 dyz Cor( 3d) 2.00000 -2.47215 105 Br 4 dyz Ryd( 4d) 0.00012 0.63666 106 Br 4 dx2y2 Cor( 3d) 1.99997 -2.47667 107 Br 4 dx2y2 Ryd( 4d) 0.00310 0.80763 108 Br 4 dz2 Cor( 3d) 1.99999 -2.47368 109 Br 4 dz2 Ryd( 4d) 0.00110 0.69250 110 Br 5 S Cor( 1S) 2.00000 -476.42282 111 Br 5 S Cor( 2S) 1.99993 -67.82929 112 Br 5 S Cor( 3S) 1.99982 -8.14548 113 Br 5 S Val( 4S) 1.89001 -0.96702 114 Br 5 S Ryd( 5S) 0.00065 1.01963 115 Br 5 S Ryd( 8S) 0.00004 34.75716 116 Br 5 S Ryd( 7S) 0.00000 26.64904 117 Br 5 S Ryd( 6S) 0.00000 24.12890 118 Br 5 px Cor( 2p) 2.00000 -55.28336 119 Br 5 px Cor( 3p) 1.99998 -7.28597 120 Br 5 px Val( 4p) 1.91854 -0.14158 121 Br 5 px Ryd( 5p) 0.00023 0.78660 122 Br 5 py Cor( 2p) 1.99999 -55.28452 123 Br 5 py Cor( 3p) 1.99992 -7.28938 124 Br 5 py Val( 4p) 1.77602 -0.15954 125 Br 5 py Ryd( 5p) 0.00053 0.99975 126 Br 5 pz Cor( 2p) 2.00000 -55.28318 127 Br 5 pz Cor( 3p) 1.99999 -7.28543 128 Br 5 pz Val( 4p) 1.94101 -0.13875 129 Br 5 pz Ryd( 5p) 0.00018 0.75296 130 Br 5 dxy Cor( 3d) 1.99998 -2.47652 131 Br 5 dxy Ryd( 4d) 0.00223 0.73582 132 Br 5 dxz Cor( 3d) 2.00000 -2.47272 133 Br 5 dxz Ryd( 4d) 0.00032 0.64433 134 Br 5 dyz Cor( 3d) 1.99999 -2.47596 135 Br 5 dyz Ryd( 4d) 0.00148 0.67682 136 Br 5 dx2y2 Cor( 3d) 1.99998 -2.47652 137 Br 5 dx2y2 Ryd( 4d) 0.00236 0.74330 138 Br 5 dz2 Cor( 3d) 1.99999 -2.47366 139 Br 5 dz2 Ryd( 4d) 0.00108 0.69062 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.13693 9.99991 1.78109 0.08208 11.86307 Br 2 -0.53430 27.99955 7.52564 0.00910 35.53430 Br 3 -0.53426 27.99955 7.52560 0.00911 35.53426 Br 4 -0.53413 27.99955 7.52547 0.00911 35.53413 Br 5 -0.53424 27.99955 7.52558 0.00910 35.53424 ======================================================================= * Total * -1.00000 121.99812 31.88338 0.11850 154.00000 Natural Population -------------------------------------------------------- Core 121.99812 ( 99.9985% of 122) Valence 31.88338 ( 99.6356% of 32) Natural Minimal Basis 153.88150 ( 99.9231% of 154) Natural Rydberg Basis 0.11850 ( 0.0769% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.68)3p( 1.10)3d( 0.04)4p( 0.04) Br 2 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 3 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 4 [core]4S( 1.89)4p( 5.64)4d( 0.01) Br 5 [core]4S( 1.89)4p( 5.64)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 153.40906 0.59094 61 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 121.99811 ( 99.998% of 122) Valence Lewis 31.41095 ( 98.159% of 32) ================== ============================ Total Lewis 153.40906 ( 99.616% of 154) ----------------------------------------------------- Valence non-Lewis 0.48286 ( 0.314% of 154) Rydberg non-Lewis 0.10808 ( 0.070% of 154) ================== ============================ Total non-Lewis 0.59094 ( 0.384% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97609) BD ( 1)Al 1 -Br 2 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.05%)d 0.08( 1.96%) 0.0000 0.0000 0.4999 0.0039 0.0000 0.0000 0.1919 0.0185 0.0000 -0.4847 -0.0468 0.0000 -0.6723 -0.0649 -0.0312 -0.0432 0.1091 -0.0332 0.0611 ( 82.75%) 0.9097*Br 2 s( 28.53%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.1907 -0.0036 0.0000 0.0000 0.4811 0.0091 0.0000 0.0000 0.6665 0.0126 0.0000 -0.0108 0.0000 -0.0150 0.0000 0.0378 0.0000 -0.0115 0.0000 0.0211 2. (1.97609) BD ( 1)Al 1 -Br 3 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.3444 0.0332 0.0000 -0.3379 -0.0326 0.0000 0.7007 0.0676 -0.0390 0.0808 -0.0793 0.0007 0.0724 ( 82.75%) 0.9097*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.3420 -0.0065 0.0000 0.0000 0.3355 0.0064 0.0000 0.0000 -0.6946 -0.0132 0.0000 -0.0135 0.0000 0.0280 0.0000 -0.0274 0.0000 0.0003 0.0000 0.0250 3. (1.97609) BD ( 1)Al 1 -Br 4 ( 17.25%) 0.4153*Al 1 s( 25.01%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.8450 -0.0815 0.0000 0.0388 0.0037 0.0000 0.0897 0.0087 -0.0110 -0.0254 0.0012 0.1193 -0.0676 ( 82.75%) 0.9097*Br 4 s( 28.54%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5342 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.8383 0.0159 0.0000 0.0000 -0.0382 -0.0007 0.0000 0.0000 -0.0889 -0.0017 0.0000 -0.0038 0.0000 -0.0088 0.0000 0.0004 0.0000 0.0413 0.0000 -0.0234 4. (1.97609) BD ( 1)Al 1 -Br 5 ( 17.25%) 0.4153*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 -0.5000 -0.0039 0.0000 0.0000 -0.3089 -0.0298 0.0000 -0.7838 -0.0756 0.0000 0.1181 0.0114 -0.0811 0.0122 0.0310 0.0869 0.0659 ( 82.75%) 0.9097*Br 5 s( 28.52%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 -0.5341 -0.0043 -0.0034 0.0005 0.0000 0.0000 0.0000 0.3069 0.0058 0.0000 0.0000 0.7773 0.0147 0.0000 0.0000 -0.1172 -0.0022 0.0000 -0.0281 0.0000 0.0042 0.0000 0.0107 0.0000 0.0300 0.0000 0.0228 5. (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 0.0000 6. (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 0.0000 7. (1.99999) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 8. (1.99999) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1)Br 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99993) CR ( 2)Br 2 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99982) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 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 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 14. (1.99999) CR ( 5)Br 2 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 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 0.0000 0.0000 0.0000 15. (1.99999) CR ( 6)Br 2 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 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 0.0000 0.0000 0.0000 0.0000 16. (1.99996) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 8)Br 2 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 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 0.0000 0.0000 0.0000 18. (1.99994) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99999) CR (10)Br 2 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 0.0001 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 0.0000 0.0000 20. (1.99999) CR (11)Br 2 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 0.0001 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 0.0000 0.0000 0.0000 21. (1.99997) CR (12)Br 2 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 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 0.0000 22. (1.99999) CR (13)Br 2 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 23. (1.99998) CR (14)Br 2 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 24. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99993) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99982) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (2.00000) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 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 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 28. (1.99998) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 6)Br 3 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 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 0.0000 0.0000 0.0000 0.0000 30. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 8)Br 3 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 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 0.0000 0.0000 0.0000 32. (1.99994) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR (10)Br 3 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99998) CR (11)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99998) CR (12)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 36. (1.99999) CR (13)Br 3 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 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 37. (1.99998) CR (14)Br 3 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 38. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99993) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99982) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 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 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 42. (1.99991) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (2.00000) CR ( 6)Br 4 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 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 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 7)Br 4 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 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 0.0000 0.0000 0.0000 45. (2.00000) CR ( 8)Br 4 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 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 0.0000 0.0000 0.0000 46. (1.99999) CR ( 9)Br 4 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 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 0.0000 0.0000 47. (1.99998) CR (10)Br 4 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 0.0000 0.0002 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 48. (1.99998) CR (11)Br 4 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (2.00000) CR (12)Br 4 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 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 0.0000 50. (1.99997) CR (13)Br 4 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 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 51. (1.99999) CR (14)Br 4 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 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 1.0000 0.0000 52. (2.00000) CR ( 1)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99993) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99982) CR ( 3)Br 5 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (2.00000) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 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 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 56. (1.99998) CR ( 5)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR ( 6)Br 5 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 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 0.0000 0.0000 0.0000 0.0000 58. (1.99992) CR ( 7)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (2.00000) CR ( 8)Br 5 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 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 0.0000 0.0000 0.0000 60. (1.99999) CR ( 9)Br 5 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 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 0.0000 0.0000 61. (1.99998) CR (10)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0001 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 62. (2.00000) CR (11)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99999) CR (12)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR (13)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 65. (1.99999) CR (14)Br 5 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 66. (1.98432) LP ( 1)Br 2 s( 71.44%)p 0.40( 28.55%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.1205 0.0006 0.0000 -0.0001 -0.3044 -0.0014 0.0000 -0.0002 -0.4223 -0.0019 0.0000 0.0022 0.0000 0.0030 0.0000 -0.0075 0.0000 0.0023 0.0000 -0.0042 67. (1.94620) LP ( 2)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6736 -0.0040 0.0000 0.0000 -0.4940 0.0030 0.0000 0.0000 0.5491 -0.0033 -0.0001 0.0136 -0.0001 0.0098 0.0000 -0.0014 0.0000 0.0039 -0.0002 0.0186 68. (1.94618) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7033 -0.0042 0.0000 0.0000 0.6562 -0.0039 0.0000 0.0000 -0.2724 0.0016 -0.0001 0.0058 -0.0001 0.0164 -0.0001 0.0097 0.0001 -0.0125 0.0001 -0.0096 69. (1.98431) LP ( 1)Br 3 s( 71.43%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.2163 0.0010 0.0000 -0.0001 -0.2122 -0.0010 0.0000 0.0002 0.4402 0.0020 0.0000 0.0027 0.0000 -0.0056 0.0000 0.0055 0.0000 -0.0001 0.0000 -0.0050 70. (1.94618) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 -0.0015 0.0000 0.0000 -0.8181 0.0049 0.0000 0.0000 -0.5176 0.0031 -0.0001 0.0121 0.0000 0.0004 -0.0001 0.0112 0.0000 0.0061 -0.0002 0.0183 71. (1.94617) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8793 -0.0053 0.0000 0.0000 0.4150 -0.0025 0.0000 0.0000 -0.2323 0.0014 0.0000 0.0041 0.0001 -0.0167 0.0001 -0.0114 0.0001 -0.0121 -0.0001 0.0086 72. (1.98430) LP ( 1)Br 4 s( 71.43%)p 0.40( 28.56%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 -0.0003 -0.5308 -0.0024 0.0000 0.0000 0.0244 0.0001 0.0000 0.0000 0.0563 0.0003 0.0000 0.0008 0.0000 0.0018 0.0000 -0.0001 0.0000 -0.0082 0.0000 0.0047 73. (1.94614) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0456 0.0003 0.0000 0.0000 -0.9986 0.0060 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0251 0.0000 0.0000 0.0000 0.0022 0.0000 -0.0030 0.0000 -0.0012 74. (1.94614) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1052 -0.0006 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0000 0.9941 -0.0060 0.0000 -0.0001 -0.0002 0.0248 0.0000 0.0003 0.0000 0.0024 0.0000 -0.0050 75. (1.98431) LP ( 1)Br 5 s( 71.44%)p 0.40( 28.55%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8452 -0.0029 -0.0016 0.0003 0.0000 0.0000 0.0001 0.1939 0.0009 0.0000 0.0002 0.4923 0.0023 0.0000 0.0000 -0.0742 -0.0003 0.0000 -0.0056 0.0000 0.0008 0.0000 0.0021 0.0000 0.0060 0.0000 0.0046 76. (1.94618) LP ( 2)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9299 -0.0056 0.0000 0.0000 -0.3669 0.0022 0.0000 0.0000 -0.0004 0.0000 0.0001 -0.0189 0.0000 0.0029 0.0000 -0.0014 0.0001 -0.0166 0.0000 -0.0013 77. (1.94617) LP ( 3)Br 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0513 -0.0003 0.0000 0.0000 0.1290 -0.0008 0.0000 0.0000 0.9900 -0.0059 0.0000 -0.0024 0.0001 -0.0103 0.0002 -0.0221 0.0000 0.0023 0.0000 0.0063 78. (0.02584) RY*( 1)Al 1 s( 0.00%)p 1.00( 55.46%)d 0.80( 44.54%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.1781 0.7171 0.0000 0.0066 -0.0267 0.0000 0.0215 -0.0866 0.0566 0.1150 0.0003 -0.5729 0.3174 79. (0.02583) RY*( 2)Al 1 s( 0.00%)p 1.00( 55.46%)d 0.80( 44.54%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0087 0.0348 0.0000 -0.1785 0.7188 0.0000 -0.0167 0.0672 0.3788 -0.0301 -0.2629 -0.2092 -0.4337 80. (0.02584) RY*( 3)Al 1 s( 0.00%)p 1.00( 55.45%)d 0.80( 44.55%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0208 0.0838 0.0000 0.0176 -0.0708 0.0000 -0.1774 0.7143 -0.1008 0.3778 -0.5076 0.1365 0.1276 81. (0.00693) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7738 -0.1039 -0.0072 0.3442 0.5215 82. (0.00693) RY*( 5)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.2216 -0.7982 -0.5159 -0.0677 0.2073 83. (0.00278) RY*( 6)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0078 1.0000 0.0000 0.0000 -0.0001 -0.0020 0.0000 0.0001 0.0018 0.0000 0.0000 0.0001 -0.0012 0.0008 0.0004 -0.0010 0.0018 84. (0.00207) RY*( 7)Al 1 s( 0.00%)p 1.00( 47.16%)d 1.12( 52.84%) 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0012 -0.0150 0.0000 -0.0228 -0.2919 0.0000 -0.0484 -0.6191 0.1100 0.3219 -0.6184 0.0750 -0.1570 85. (0.00208) RY*( 8)Al 1 s( 0.00%)p 1.00( 47.15%)d 1.12( 52.85%) 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0515 0.6585 0.0000 0.0127 0.1627 0.0000 -0.0072 -0.0927 -0.1755 -0.0931 0.0518 0.6685 -0.1986 86. (0.00208) RY*( 9)Al 1 s( 0.00%)p 1.00( 47.15%)d 1.12( 52.85%) 0.0000 0.0000 0.0000 0.0030 0.0000 0.0000 0.0146 0.1864 0.0000 -0.0467 -0.5975 0.0000 0.0217 0.2772 0.3785 -0.2714 0.0519 -0.1045 -0.5459 87. (0.00000) RY*(10)Al 1 s(100.00%) 88. (0.00078) RY*( 1)Br 2 s( 74.97%)p 0.24( 18.22%)d 0.09( 6.81%) 0.0000 0.0000 0.0000 -0.0017 0.8635 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0023 0.0966 0.0000 0.0000 -0.0057 -0.2433 0.0000 0.0000 -0.0079 -0.3370 0.0000 -0.0585 0.0000 -0.0810 0.0000 0.2036 0.0000 -0.0620 0.0000 0.1132 89. (0.00037) RY*( 2)Br 2 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3128 0.0000 0.0000 -0.0098 -0.1479 0.0000 0.0000 0.0011 0.0173 0.0000 0.4007 0.0000 0.4747 0.0000 0.0778 0.0000 -0.6978 0.0000 0.0228 90. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00( 12.07%)d 7.28( 87.93%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 -0.0084 -0.1268 0.0000 0.0000 0.0161 0.2436 0.0000 0.0000 -0.0140 -0.2116 0.0000 -0.0101 0.0000 0.3259 0.0000 -0.2630 0.0000 0.2131 0.0000 0.8114 91. (0.00015) RY*( 4)Br 2 s( 5.56%)p 9.14( 50.80%)d 7.85( 43.63%) 0.0000 0.0000 0.0000 -0.0164 0.1631 0.1638 0.0436 0.0000 0.0000 0.0000 0.0096 -0.1602 0.0000 0.0000 -0.0242 0.4048 0.0000 0.0000 -0.0336 0.5628 0.0000 -0.1467 0.0000 -0.2045 0.0000 0.5152 0.0000 -0.1563 0.0000 0.2883 92. (0.00011) RY*( 5)Br 2 s( 0.00%)p 1.00( 49.74%)d 1.01( 50.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 -0.0068 0.4935 0.0000 0.0000 -0.0064 0.4649 0.0000 0.0000 0.0026 -0.1939 0.0000 -0.0647 0.0000 0.5608 0.0000 0.3529 0.0000 0.0517 0.0000 -0.2381 93. (0.00011) RY*( 6)Br 2 s( 0.00%)p 1.00( 49.85%)d 1.01( 50.15%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0065 0.4782 0.0000 0.0000 0.0048 -0.3473 0.0000 0.0000 -0.0052 0.3863 0.0000 0.5907 0.0000 0.0573 0.0000 0.1394 0.0000 0.2705 0.0000 0.2380 94. (0.00001) RY*( 7)Br 2 s( 96.55%)p 0.02( 2.29%)d 0.01( 1.16%) 95. (0.00001) RY*( 8)Br 2 s( 18.07%)p 1.70( 30.80%)d 2.83( 51.13%) 96. (0.00000) RY*( 9)Br 2 s( 99.83%)p 0.00( 0.07%)d 0.00( 0.10%) 97. (0.00000) RY*(10)Br 2 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 98. (0.00001) RY*(11)Br 2 s( 2.23%)p16.63( 37.16%)d27.12( 60.60%) 99. (0.00001) RY*(12)Br 2 s( 2.83%)p13.16( 37.26%)d21.17( 59.91%) 100. (0.00078) RY*( 1)Br 3 s( 74.98%)p 0.24( 18.21%)d 0.09( 6.81%) 0.0000 0.0000 0.0000 -0.0017 0.8635 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0041 0.1730 0.0000 0.0000 -0.0040 -0.1696 0.0000 0.0000 0.0082 0.3512 0.0000 -0.0731 0.0000 0.1510 0.0000 -0.1481 0.0000 0.0015 0.0000 0.1342 101. (0.00037) RY*( 2)Br 3 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.2632 0.0000 0.0000 -0.0148 -0.2242 0.0000 0.0000 0.0014 0.0212 0.0000 0.2455 0.0000 -0.2984 0.0000 -0.4300 0.0000 -0.7384 0.0000 0.0023 102. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00( 12.07%)d 7.29( 87.93%) 0.0000 0.0000 0.0000 0.0000 0.0011 0.0003 0.0003 0.0000 0.0000 0.0000 -0.0117 -0.1763 0.0000 0.0000 0.0149 0.2257 0.0000 0.0000 0.0129 0.1952 0.0000 0.1284 0.0000 -0.1621 0.0000 0.4701 0.0000 -0.1632 0.0000 0.7674 103. (0.00015) RY*( 4)Br 3 s( 5.56%)p 9.14( 50.80%)d 7.86( 43.64%) 0.0000 0.0000 0.0000 -0.0164 0.1630 0.1638 0.0436 0.0000 0.0000 0.0000 0.0172 -0.2872 0.0000 0.0000 -0.0169 0.2822 0.0000 0.0000 0.0350 -0.5866 0.0000 -0.1837 0.0000 0.3814 0.0000 -0.3748 0.0000 0.0040 0.0000 0.3417 104. (0.00011) RY*( 5)Br 3 s( 0.00%)p 1.00( 49.78%)d 1.01( 50.22%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 0.3901 0.0000 0.0000 -0.0079 0.5812 0.0000 0.0000 -0.0012 0.0886 0.0000 -0.4002 0.0000 -0.5001 0.0000 -0.2936 0.0000 -0.0726 0.0000 0.0220 105. (0.00011) RY*( 6)Br 3 s( 0.00%)p 1.00( 49.82%)d 1.01( 50.18%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0071 0.5137 0.0000 0.0000 0.0039 -0.2866 0.0000 0.0000 0.0053 -0.3899 0.0000 0.4519 0.0000 -0.2757 0.0000 -0.1889 0.0000 0.2656 0.0000 0.3396 106. (0.00001) RY*( 7)Br 3 s( 96.40%)p 0.03( 2.56%)d 0.01( 1.03%) 107. (0.00001) RY*( 8)Br 3 s( 3.37%)p10.89( 36.74%)d17.75( 59.89%) 108. (0.00000) RY*( 9)Br 3 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 109. (0.00001) RY*(10)Br 3 s( 18.47%)p 1.66( 30.75%)d 2.75( 50.78%) 110. (0.00001) RY*(11)Br 3 s( 1.43%)p26.12( 37.47%)d42.60( 61.10%) 111. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 112. (0.00078) RY*( 1)Br 4 s( 75.02%)p 0.24( 18.19%)d 0.09( 6.79%) 0.0000 0.0000 0.0000 -0.0017 0.8637 -0.0637 0.0086 0.0001 0.0000 0.0000 -0.0099 -0.4236 0.0000 0.0000 0.0004 0.0192 0.0000 0.0000 0.0010 0.0449 0.0000 -0.0199 0.0000 -0.0473 0.0000 0.0021 0.0000 0.2223 0.0000 -0.1260 113. (0.00037) RY*( 2)Br 4 s( 0.00%)p 1.00( 12.03%)d 7.31( 87.97%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0012 0.0183 0.0000 0.0000 0.0229 0.3449 0.0000 0.0000 0.0015 0.0234 0.0000 -0.8362 0.0000 -0.0058 0.0000 0.2463 0.0000 0.1065 0.0000 0.3293 114. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00( 12.05%)d 7.30( 87.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.0354 0.0000 0.0000 0.0017 0.0251 0.0000 0.0000 -0.0227 -0.3437 0.0000 -0.1113 0.0000 0.8243 0.0000 -0.4027 0.0000 0.1587 0.0000 -0.0182 115. (0.00015) RY*( 4)Br 4 s( 5.52%)p 9.18( 50.72%)d 7.92( 43.76%) 0.0000 0.0000 0.0000 -0.0164 0.1624 0.1634 0.0435 0.0000 0.0000 0.0000 -0.0422 0.7062 0.0000 0.0000 0.0019 -0.0321 0.0000 0.0000 0.0045 -0.0754 0.0000 -0.0513 0.0000 -0.1202 0.0000 0.0053 0.0000 0.5642 0.0000 -0.3196 116. (0.00011) RY*( 5)Br 4 s( 0.00%)p 1.00( 49.79%)d 1.01( 50.21%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0004 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0109 0.0000 0.0000 0.0093 -0.6803 0.0000 0.0000 -0.0026 0.1868 0.0000 -0.4776 0.0000 0.0856 0.0000 0.0185 0.0000 -0.2735 0.0000 -0.4376 117. (0.00011) RY*( 6)Br 4 s( 0.00%)p 1.00( 49.87%)d 1.01( 50.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0805 0.0000 0.0000 -0.0025 0.1845 0.0000 0.0000 -0.0092 0.6768 0.0000 0.1838 0.0000 0.5068 0.0000 0.4406 0.0000 0.0545 0.0000 -0.1169 118. (0.00001) RY*( 7)Br 4 s( 0.07%)p99.99( 38.11%)d99.99( 61.81%) 119. (0.00001) RY*( 8)Br 4 s( 97.02%)p 0.02( 1.97%)d 0.01( 1.01%) 120. (0.00001) RY*( 9)Br 4 s( 20.99%)p 1.43( 29.91%)d 2.34( 49.10%) 121. (0.00000) RY*(10)Br 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.10%) 122. (0.00000) RY*(11)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 123. (0.00001) RY*(12)Br 4 s( 1.59%)p23.68( 37.62%)d38.28( 60.80%) 124. (0.00078) RY*( 1)Br 5 s( 74.99%)p 0.24( 18.21%)d 0.09( 6.80%) 0.0000 0.0000 0.0000 -0.0017 0.8636 -0.0637 0.0086 0.0001 0.0000 0.0000 0.0036 0.1553 0.0000 0.0000 0.0092 0.3929 0.0000 0.0000 -0.0014 -0.0593 0.0000 0.1517 0.0000 -0.0229 0.0000 -0.0578 0.0000 -0.1613 0.0000 -0.1229 125. (0.00037) RY*( 2)Br 5 s( 0.00%)p 1.00( 12.07%)d 7.29( 87.93%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0036 -0.0537 0.0000 0.0000 -0.0020 -0.0303 0.0000 0.0000 -0.0225 -0.3411 0.0000 -0.1177 0.0000 0.0859 0.0000 -0.9072 0.0000 0.0703 0.0000 0.1735 126. (0.00037) RY*( 3)Br 5 s( 0.00%)p 1.00( 12.04%)d 7.31( 87.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0211 -0.3181 0.0000 0.0000 0.0087 0.1312 0.0000 0.0000 0.0025 0.0385 0.0000 -0.4561 0.0000 0.1912 0.0000 0.0821 0.0000 -0.7254 0.0000 0.3195 127. (0.00015) RY*( 4)Br 5 s( 5.54%)p 9.16( 50.75%)d 7.89( 43.71%) 0.0000 0.0000 0.0000 -0.0164 0.1628 0.1636 0.0436 0.0000 0.0000 0.0000 0.0155 -0.2583 0.0000 0.0000 0.0391 -0.6551 0.0000 0.0000 -0.0059 0.0990 0.0000 0.3836 0.0000 -0.0581 0.0000 -0.1466 0.0000 -0.4100 0.0000 -0.3115 128. (0.00011) RY*( 5)Br 5 s( 0.00%)p 1.00( 49.76%)d 1.01( 50.24%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0005 0.0002 0.0000 0.0000 0.0000 -0.0090 0.6563 0.0000 0.0000 0.0035 -0.2583 0.0000 0.0000 -0.0001 0.0046 0.0000 -0.5502 0.0000 -0.0448 0.0000 -0.0557 0.0000 -0.1829 0.0000 -0.4014 129. (0.00011) RY*( 6)Br 5 s( 0.00%)p 1.00( 49.87%)d 1.01( 50.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0320 0.0000 0.0000 0.0013 -0.0931 0.0000 0.0000 0.0096 -0.6992 0.0000 0.0616 0.0000 0.6136 0.0000 0.2808 0.0000 0.0252 0.0000 -0.2037 130. (0.00001) RY*( 7)Br 5 s( 21.10%)p 1.42( 29.88%)d 2.32( 49.02%) 131. (0.00000) RY*( 8)Br 5 s( 99.82%)p 0.00( 0.06%)d 0.00( 0.12%) 132. (0.00001) RY*( 9)Br 5 s( 0.22%)p99.99( 38.04%)d99.99( 61.74%) 133. (0.00001) RY*(10)Br 5 s( 97.02%)p 0.02( 1.93%)d 0.01( 1.05%) 134. (0.00001) RY*(11)Br 5 s( 1.35%)p28.00( 37.73%)d45.20( 60.92%) 135. (0.00000) RY*(12)Br 5 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 136. (0.12073) BD*( 1)Al 1 -Br 2 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.05%)d 0.08( 1.96%) 0.0000 0.0000 0.4999 0.0039 0.0000 0.0000 0.1919 0.0185 0.0000 -0.4847 -0.0468 0.0000 -0.6723 -0.0649 -0.0312 -0.0432 0.1091 -0.0332 0.0611 ( 17.25%) -0.4153*Br 2 s( 28.53%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.1907 -0.0036 0.0000 0.0000 0.4811 0.0091 0.0000 0.0000 0.6665 0.0126 0.0000 -0.0108 0.0000 -0.0150 0.0000 0.0378 0.0000 -0.0115 0.0000 0.0211 137. (0.12071) BD*( 1)Al 1 -Br 3 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 0.3444 0.0332 0.0000 -0.3379 -0.0326 0.0000 0.7007 0.0676 -0.0390 0.0808 -0.0793 0.0007 0.0724 ( 17.25%) -0.4153*Br 3 s( 28.53%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5341 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 -0.3420 -0.0065 0.0000 0.0000 0.3355 0.0064 0.0000 0.0000 -0.6946 -0.0132 0.0000 -0.0135 0.0000 0.0280 0.0000 -0.0274 0.0000 0.0003 0.0000 0.0250 138. (0.12069) BD*( 1)Al 1 -Br 4 ( 82.75%) 0.9097*Al 1 s( 25.01%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 0.5000 0.0039 0.0000 0.0000 -0.8450 -0.0815 0.0000 0.0388 0.0037 0.0000 0.0897 0.0087 -0.0110 -0.0254 0.0012 0.1193 -0.0676 ( 17.25%) -0.4153*Br 4 s( 28.54%)p 2.50( 71.23%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 0.5342 0.0043 0.0034 -0.0005 0.0000 0.0000 0.0000 0.8383 0.0159 0.0000 0.0000 -0.0382 -0.0007 0.0000 0.0000 -0.0889 -0.0017 0.0000 -0.0038 0.0000 -0.0088 0.0000 0.0004 0.0000 0.0413 0.0000 -0.0234 139. (0.12073) BD*( 1)Al 1 -Br 5 ( 82.75%) 0.9097*Al 1 s( 25.00%)p 2.92( 73.04%)d 0.08( 1.96%) 0.0000 0.0000 -0.5000 -0.0039 0.0000 0.0000 -0.3089 -0.0298 0.0000 -0.7838 -0.0756 0.0000 0.1181 0.0114 -0.0811 0.0122 0.0310 0.0869 0.0659 ( 17.25%) -0.4153*Br 5 s( 28.52%)p 2.50( 71.24%)d 0.01( 0.23%) 0.0000 0.0000 0.0000 -0.5341 -0.0043 -0.0034 0.0005 0.0000 0.0000 0.0000 0.3069 0.0058 0.0000 0.0000 0.7773 0.0147 0.0000 0.0000 -0.1172 -0.0022 0.0000 -0.0281 0.0000 0.0042 0.0000 0.0107 0.0000 0.0300 0.0000 0.0228 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 ======================================================================================== 66. LP ( 1)Br 2 -- -- 142.2 291.6 -- -- -- -- 67. LP ( 2)Br 2 -- -- 56.7 323.7 -- -- -- -- 68. LP ( 3)Br 2 -- -- 105.8 43.0 -- -- -- -- 69. LP ( 1)Br 3 -- -- 34.5 315.5 -- -- -- -- 70. LP ( 2)Br 3 -- -- 121.2 287.0 -- -- -- -- 71. LP ( 3)Br 3 -- -- 103.4 25.3 -- -- -- -- 72. LP ( 1)Br 4 -- -- 83.9 177.4 -- -- -- -- 73. LP ( 2)Br 4 -- -- 90.0 267.4 -- -- -- -- 74. LP ( 3)Br 4 -- -- 6.0 357.4 -- -- -- -- 75. LP ( 1)Br 5 -- -- 98.0 68.5 -- -- -- -- 76. LP ( 2)Br 5 -- -- 90.0 338.5 -- -- -- -- 77. LP ( 3)Br 5 -- -- 8.0 68.3 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 0.86 1.08 0.027 1. BD ( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 1.06 1.08 0.030 1. BD ( 1)Al 1 -Br 2 /137. BD*( 1)Al 1 -Br 3 1.46 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 1. BD ( 1)Al 1 -Br 2 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 1.77 1.08 0.039 2. BD ( 1)Al 1 -Br 3 /136. BD*( 1)Al 1 -Br 2 1.46 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 2. BD ( 1)Al 1 -Br 3 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 2.18 1.08 0.043 3. BD ( 1)Al 1 -Br 4 /136. BD*( 1)Al 1 -Br 2 1.46 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /137. BD*( 1)Al 1 -Br 3 1.45 0.75 0.030 3. BD ( 1)Al 1 -Br 4 /139. BD*( 1)Al 1 -Br 5 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 1.85 1.08 0.040 4. BD ( 1)Al 1 -Br 5 /136. BD*( 1)Al 1 -Br 2 1.45 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /137. BD*( 1)Al 1 -Br 3 1.46 0.75 0.030 4. BD ( 1)Al 1 -Br 5 /138. BD*( 1)Al 1 -Br 4 1.45 0.75 0.030 11. CR ( 2)Br 2 / 79. RY*( 2)Al 1 1.41 68.41 0.279 11. CR ( 2)Br 2 / 80. RY*( 3)Al 1 1.74 68.41 0.310 11. CR ( 2)Br 2 / 83. RY*( 6)Al 1 0.92 68.09 0.223 12. CR ( 3)Br 2 / 79. RY*( 2)Al 1 0.50 8.72 0.059 12. CR ( 3)Br 2 / 80. RY*( 3)Al 1 0.62 8.72 0.066 25. CR ( 2)Br 3 / 80. RY*( 3)Al 1 2.89 68.41 0.399 25. CR ( 2)Br 3 / 83. RY*( 6)Al 1 0.92 68.09 0.223 26. CR ( 3)Br 3 / 80. RY*( 3)Al 1 1.03 8.72 0.085 39. CR ( 2)Br 4 / 78. RY*( 1)Al 1 3.56 68.41 0.444 39. CR ( 2)Br 4 / 83. RY*( 6)Al 1 0.91 68.09 0.222 40. CR ( 3)Br 4 / 78. RY*( 1)Al 1 1.27 8.72 0.095 53. CR ( 2)Br 5 / 79. RY*( 2)Al 1 3.02 68.41 0.408 53. CR ( 2)Br 5 / 83. RY*( 6)Al 1 0.91 68.09 0.223 54. CR ( 3)Br 5 / 79. RY*( 2)Al 1 1.07 8.72 0.087 66. LP ( 1)Br 2 / 78. RY*( 1)Al 1 0.60 1.33 0.025 66. LP ( 1)Br 2 / 79. RY*( 2)Al 1 2.07 1.33 0.047 66. LP ( 1)Br 2 / 80. RY*( 3)Al 1 2.56 1.33 0.052 66. LP ( 1)Br 2 / 83. RY*( 6)Al 1 0.70 1.02 0.024 67. LP ( 2)Br 2 / 81. RY*( 4)Al 1 0.72 0.85 0.022 67. LP ( 2)Br 2 /137. BD*( 1)Al 1 -Br 3 6.37 0.38 0.045 67. LP ( 2)Br 2 /138. BD*( 1)Al 1 -Br 4 3.02 0.38 0.031 67. LP ( 2)Br 2 /139. BD*( 1)Al 1 -Br 5 0.62 0.38 0.014 68. LP ( 3)Br 2 / 82. RY*( 5)Al 1 0.72 0.85 0.022 68. LP ( 3)Br 2 /138. BD*( 1)Al 1 -Br 4 3.65 0.38 0.034 68. LP ( 3)Br 2 /139. BD*( 1)Al 1 -Br 5 6.05 0.38 0.044 69. LP ( 1)Br 3 / 78. RY*( 1)Al 1 0.53 1.33 0.024 69. LP ( 1)Br 3 / 80. RY*( 3)Al 1 4.24 1.33 0.067 69. LP ( 1)Br 3 / 83. RY*( 6)Al 1 0.70 1.02 0.024 70. LP ( 2)Br 3 / 81. RY*( 4)Al 1 0.75 0.85 0.023 70. LP ( 2)Br 3 /136. BD*( 1)Al 1 -Br 2 6.51 0.38 0.045 70. LP ( 2)Br 3 /138. BD*( 1)Al 1 -Br 4 0.87 0.38 0.017 70. LP ( 2)Br 3 /139. BD*( 1)Al 1 -Br 5 2.63 0.38 0.029 71. LP ( 3)Br 3 / 78. RY*( 1)Al 1 0.51 0.71 0.017 71. LP ( 3)Br 3 / 82. RY*( 5)Al 1 0.74 0.85 0.023 71. LP ( 3)Br 3 /138. BD*( 1)Al 1 -Br 4 5.81 0.38 0.043 71. LP ( 3)Br 3 /139. BD*( 1)Al 1 -Br 5 4.05 0.38 0.036 72. LP ( 1)Br 4 / 78. RY*( 1)Al 1 5.24 1.33 0.075 72. LP ( 1)Br 4 / 83. RY*( 6)Al 1 0.69 1.02 0.024 73. LP ( 2)Br 4 / 79. RY*( 2)Al 1 0.65 0.71 0.019 73. LP ( 2)Br 4 / 81. RY*( 4)Al 1 0.76 0.85 0.023 73. LP ( 2)Br 4 /136. BD*( 1)Al 1 -Br 2 2.35 0.38 0.027 73. LP ( 2)Br 4 /137. BD*( 1)Al 1 -Br 3 1.07 0.38 0.018 73. LP ( 2)Br 4 /139. BD*( 1)Al 1 -Br 5 6.59 0.38 0.046 74. LP ( 3)Br 4 / 80. RY*( 3)Al 1 0.64 0.71 0.019 74. LP ( 3)Br 4 / 82. RY*( 5)Al 1 0.76 0.85 0.023 74. LP ( 3)Br 4 /136. BD*( 1)Al 1 -Br 2 4.33 0.38 0.037 74. LP ( 3)Br 4 /137. BD*( 1)Al 1 -Br 3 5.60 0.38 0.042 75. LP ( 1)Br 5 / 78. RY*( 1)Al 1 0.62 1.33 0.026 75. LP ( 1)Br 5 / 79. RY*( 2)Al 1 4.44 1.33 0.069 75. LP ( 1)Br 5 / 83. RY*( 6)Al 1 0.69 1.02 0.024 76. LP ( 2)Br 5 / 78. RY*( 1)Al 1 0.57 0.71 0.018 76. LP ( 2)Br 5 / 81. RY*( 4)Al 1 0.77 0.85 0.023 76. LP ( 2)Br 5 /136. BD*( 1)Al 1 -Br 2 1.32 0.38 0.020 76. LP ( 2)Br 5 /137. BD*( 1)Al 1 -Br 3 2.04 0.38 0.025 76. LP ( 2)Br 5 /138. BD*( 1)Al 1 -Br 4 6.64 0.38 0.046 77. LP ( 3)Br 5 / 80. RY*( 3)Al 1 0.61 0.71 0.019 77. LP ( 3)Br 5 / 82. RY*( 5)Al 1 0.77 0.85 0.023 77. LP ( 3)Br 5 /136. BD*( 1)Al 1 -Br 2 5.35 0.38 0.041 77. LP ( 3)Br 5 /137. BD*( 1)Al 1 -Br 3 4.62 0.38 0.038 136. BD*( 1)Al 1 -Br 2 / 78. RY*( 1)Al 1 0.55 0.33 0.045 136. BD*( 1)Al 1 -Br 2 / 79. RY*( 2)Al 1 1.90 0.33 0.083 136. BD*( 1)Al 1 -Br 2 / 80. RY*( 3)Al 1 2.34 0.33 0.092 136. BD*( 1)Al 1 -Br 2 / 84. RY*( 7)Al 1 1.17 0.35 0.073 136. BD*( 1)Al 1 -Br 2 / 91. RY*( 4)Br 2 1.64 0.48 0.102 137. BD*( 1)Al 1 -Br 3 / 80. RY*( 3)Al 1 3.88 0.33 0.118 137. BD*( 1)Al 1 -Br 3 / 86. RY*( 9)Al 1 0.80 0.35 0.061 137. BD*( 1)Al 1 -Br 3 /103. RY*( 4)Br 3 1.64 0.48 0.102 138. BD*( 1)Al 1 -Br 4 / 78. RY*( 1)Al 1 4.79 0.33 0.131 138. BD*( 1)Al 1 -Br 4 / 85. RY*( 8)Al 1 1.18 0.35 0.074 138. BD*( 1)Al 1 -Br 4 /115. RY*( 4)Br 4 1.64 0.48 0.102 139. BD*( 1)Al 1 -Br 5 / 78. RY*( 1)Al 1 0.56 0.33 0.045 139. BD*( 1)Al 1 -Br 5 / 79. RY*( 2)Al 1 4.06 0.33 0.121 139. BD*( 1)Al 1 -Br 5 / 86. RY*( 9)Al 1 0.74 0.35 0.059 139. BD*( 1)Al 1 -Br 5 /127. RY*( 4)Br 5 1.64 0.48 0.102 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlBr4) 1. BD ( 1)Al 1 -Br 2 1.97609 -0.50800 137(g),139(g),138(g),80(g) 79(g) 2. BD ( 1)Al 1 -Br 3 1.97609 -0.50810 80(g),136(g),139(g),138(g) 3. BD ( 1)Al 1 -Br 4 1.97609 -0.50823 78(g),136(g),137(g),139(g) 4. BD ( 1)Al 1 -Br 5 1.97609 -0.50801 79(g),137(g),136(g),138(g) 5. CR ( 1)Al 1 2.00000 -54.45169 6. CR ( 2)Al 1 1.99994 -5.53091 7. CR ( 3)Al 1 1.99999 -2.59563 8. CR ( 4)Al 1 1.99999 -2.59563 9. CR ( 5)Al 1 1.99999 -2.59563 10. CR ( 1)Br 2 2.00000 -476.42273 11. CR ( 2)Br 2 1.99993 -67.83031 80(v),79(v),83(v) 12. CR ( 3)Br 2 1.99982 -8.14593 80(v),79(v) 13. CR ( 4)Br 2 2.00000 -55.28366 14. CR ( 5)Br 2 1.99999 -7.28508 15. CR ( 6)Br 2 1.99999 -55.28410 16. CR ( 7)Br 2 1.99996 -7.28636 17. CR ( 8)Br 2 1.99999 -55.28458 18. CR ( 9)Br 2 1.99994 -7.28776 19. CR ( 10)Br 2 1.99999 -2.47370 20. CR ( 11)Br 2 1.99999 -2.47505 21. CR ( 12)Br 2 1.99997 -2.47637 22. CR ( 13)Br 2 1.99999 -2.47370 23. CR ( 14)Br 2 1.99998 -2.47634 24. CR ( 1)Br 3 2.00000 -476.42274 25. CR ( 2)Br 3 1.99993 -67.83013 80(v),83(v) 26. CR ( 3)Br 3 1.99982 -8.14612 80(v) 27. CR ( 4)Br 3 2.00000 -55.28392 28. CR ( 5)Br 3 1.99998 -7.28556 29. CR ( 6)Br 3 2.00000 -55.28391 30. CR ( 7)Br 3 1.99998 -7.28553 31. CR ( 8)Br 3 1.99999 -55.28475 32. CR ( 9)Br 3 1.99994 -7.28797 33. CR ( 10)Br 3 1.99999 -2.47348 34. CR ( 11)Br 3 1.99998 -2.47586 35. CR ( 12)Br 3 1.99998 -2.47583 36. CR ( 13)Br 3 1.99999 -2.47346 37. CR ( 14)Br 3 1.99998 -2.47661 38. CR ( 1)Br 4 2.00000 -476.42286 39. CR ( 2)Br 4 1.99993 -67.82972 78(v),83(v) 40. CR ( 3)Br 4 1.99982 -8.14663 78(v) 41. CR ( 4)Br 4 1.99999 -55.28478 42. CR ( 5)Br 4 1.99991 -7.29006 43. CR ( 6)Br 4 2.00000 -55.28319 44. CR ( 7)Br 4 1.99999 -7.28543 45. CR ( 8)Br 4 2.00000 -55.28320 46. CR ( 9)Br 4 1.99999 -7.28548 47. CR ( 10)Br 4 1.99998 -2.47656 48. CR ( 11)Br 4 1.99998 -2.47661 49. CR ( 12)Br 4 2.00000 -2.47215 50. CR ( 13)Br 4 1.99997 -2.47667 51. CR ( 14)Br 4 1.99999 -2.47368 52. CR ( 1)Br 5 2.00000 -476.42282 53. CR ( 2)Br 5 1.99993 -67.83018 79(v),83(v) 54. CR ( 3)Br 5 1.99982 -8.14614 79(v) 55. CR ( 4)Br 5 2.00000 -55.28336 56. CR ( 5)Br 5 1.99998 -7.28598 57. CR ( 6)Br 5 1.99999 -55.28452 58. CR ( 7)Br 5 1.99992 -7.28934 59. CR ( 8)Br 5 2.00000 -55.28318 60. CR ( 9)Br 5 1.99999 -7.28545 61. CR ( 10)Br 5 1.99998 -2.47652 62. CR ( 11)Br 5 2.00000 -2.47272 63. CR ( 12)Br 5 1.99999 -2.47596 64. CR ( 13)Br 5 1.99998 -2.47652 65. CR ( 14)Br 5 1.99999 -2.47366 66. LP ( 1)Br 2 1.98432 -0.75484 80(v),79(v),83(v),78(v) 67. LP ( 2)Br 2 1.94620 -0.13813 137(v),138(v),81(v),139(v) 68. LP ( 3)Br 2 1.94618 -0.13814 139(v),138(v),82(v) 69. LP ( 1)Br 3 1.98431 -0.75484 80(v),83(v),78(v) 70. LP ( 2)Br 3 1.94618 -0.13815 136(v),139(v),138(v),81(v) 71. LP ( 3)Br 3 1.94617 -0.13815 138(v),139(v),82(v),78(v) 72. LP ( 1)Br 4 1.98430 -0.75491 78(v),83(v) 73. LP ( 2)Br 4 1.94614 -0.13822 139(v),136(v),137(v),81(v) 79(v) 74. LP ( 3)Br 4 1.94614 -0.13823 137(v),136(v),82(v),80(v) 75. LP ( 1)Br 5 1.98431 -0.75490 79(v),83(v),78(v) 76. LP ( 2)Br 5 1.94618 -0.13817 138(v),137(v),136(v),81(v) 78(v) 77. LP ( 3)Br 5 1.94617 -0.13817 136(v),137(v),82(v),80(v) 78. RY*( 1)Al 1 0.02584 0.57557 79. RY*( 2)Al 1 0.02583 0.57554 80. RY*( 3)Al 1 0.02584 0.57560 81. RY*( 4)Al 1 0.00693 0.71297 82. RY*( 5)Al 1 0.00693 0.71296 83. RY*( 6)Al 1 0.00278 0.26289 84. RY*( 7)Al 1 0.00207 0.59941 85. RY*( 8)Al 1 0.00208 0.59941 86. RY*( 9)Al 1 0.00208 0.59943 87. RY*( 10)Al 1 0.00000 2.19056 88. RY*( 1)Br 2 0.00078 1.30574 89. RY*( 2)Br 2 0.00037 0.70342 90. RY*( 3)Br 2 0.00037 0.70338 91. RY*( 4)Br 2 0.00015 0.72372 92. RY*( 5)Br 2 0.00011 0.65330 93. RY*( 6)Br 2 0.00011 0.65337 94. RY*( 7)Br 2 0.00001 34.51608 95. RY*( 8)Br 2 0.00001 1.01527 96. RY*( 9)Br 2 0.00000 26.78021 97. RY*( 10)Br 2 0.00000 23.88206 98. RY*( 11)Br 2 0.00001 0.72315 99. RY*( 12)Br 2 0.00001 0.92382 100. RY*( 1)Br 3 0.00078 1.30587 101. RY*( 2)Br 3 0.00037 0.70341 102. RY*( 3)Br 3 0.00037 0.70337 103. RY*( 4)Br 3 0.00015 0.72361 104. RY*( 5)Br 3 0.00011 0.65332 105. RY*( 6)Br 3 0.00011 0.65334 106. RY*( 7)Br 3 0.00001 34.57000 107. RY*( 8)Br 3 0.00001 0.74225 108. RY*( 9)Br 3 0.00000 26.78882 109. RY*( 10)Br 3 0.00001 1.05351 110. RY*( 11)Br 3 0.00001 0.81760 111. RY*( 12)Br 3 0.00000 23.86880 112. RY*( 1)Br 4 0.00078 1.30639 113. RY*( 2)Br 4 0.00037 0.70334 114. RY*( 3)Br 4 0.00037 0.70331 115. RY*( 4)Br 4 0.00015 0.72321 116. RY*( 5)Br 4 0.00011 0.65327 117. RY*( 6)Br 4 0.00011 0.65330 118. RY*( 7)Br 4 0.00001 0.70086 119. RY*( 8)Br 4 0.00001 34.61983 120. RY*( 9)Br 4 0.00001 1.14822 121. RY*( 10)Br 4 0.00000 26.77074 122. RY*( 11)Br 4 0.00000 23.86844 123. RY*( 12)Br 4 0.00001 0.73276 124. RY*( 1)Br 5 0.00078 1.30602 125. RY*( 2)Br 5 0.00037 0.70333 126. RY*( 3)Br 5 0.00037 0.70338 127. RY*( 4)Br 5 0.00015 0.72352 128. RY*( 5)Br 5 0.00011 0.65330 129. RY*( 6)Br 5 0.00011 0.65333 130. RY*( 7)Br 5 0.00001 1.14274 131. RY*( 8)Br 5 0.00000 26.81222 132. RY*( 9)Br 5 0.00001 0.70602 133. RY*( 10)Br 5 0.00001 34.57285 134. RY*( 11)Br 5 0.00001 0.72532 135. RY*( 12)Br 5 0.00000 23.88096 136. BD*( 1)Al 1 -Br 2 0.12073 0.24461 138(g),139(g),137(g),80(g) 91(g),79(g),84(g) 137. BD*( 1)Al 1 -Br 3 0.12071 0.24464 138(g),136(g),139(g),80(g) 103(g),86(g) 138. BD*( 1)Al 1 -Br 4 0.12069 0.24464 137(g),136(g),139(g),78(g) 115(g),85(g) 139. BD*( 1)Al 1 -Br 5 0.12073 0.24457 136(g),138(g),137(g),79(g) 127(g),86(g) ------------------------------- Total Lewis 153.40906 ( 99.6163%) Valence non-Lewis 0.48286 ( 0.3135%) Rydberg non-Lewis 0.10808 ( 0.0702%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0133 0.0151 0.0178 0.5915 1.2108 2.3792 Low frequencies --- 70.8955 70.9197 102.6119 Diagonal vibrational polarizability: 24.2950117 24.3085894 24.3063552 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 A A A Frequencies -- 70.8955 70.9197 102.6119 Red. masses -- 78.9183 78.9183 67.0614 Frc consts -- 0.2337 0.2339 0.4160 IR Inten -- 0.0000 0.0000 1.3984 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 -0.12 0.03 2 35 0.33 0.34 -0.15 0.36 -0.23 0.27 0.31 0.16 0.07 3 35 -0.45 -0.16 0.15 0.07 -0.43 -0.24 0.25 0.18 -0.20 4 35 0.05 -0.09 0.49 0.03 0.49 0.08 -0.54 0.13 0.07 5 35 0.07 -0.10 -0.48 -0.46 0.17 -0.11 0.14 -0.42 0.05 4 5 6 A A A Frequencies -- 102.6344 102.6544 206.2051 Red. masses -- 67.0640 67.0517 78.9183 Frc consts -- 0.4162 0.4163 1.9771 IR Inten -- 1.3950 1.3980 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 -0.40 0.23 -0.03 0.23 0.42 0.00 0.00 0.00 2 35 -0.06 0.21 -0.28 -0.18 0.35 0.41 -0.11 0.28 0.39 3 35 0.23 -0.02 0.47 0.21 -0.35 0.07 -0.20 0.20 -0.41 4 35 0.13 0.28 -0.19 -0.14 -0.16 -0.29 0.50 -0.02 -0.05 5 35 -0.34 -0.34 -0.07 0.13 0.09 -0.34 -0.18 -0.46 0.07 7 8 9 A A A Frequencies -- 408.4382 408.5811 408.8351 Red. masses -- 30.3962 30.3932 30.3937 Frc consts -- 2.9876 2.9894 2.9932 IR Inten -- 128.5702 128.6672 128.6909 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 0.29 0.92 0.16 0.91 -0.28 0.95 -0.13 0.11 2 35 0.04 -0.12 -0.17 0.01 -0.05 -0.04 -0.02 0.03 0.03 3 35 -0.05 0.05 -0.12 0.04 -0.06 0.10 -0.06 0.05 -0.10 4 35 0.04 -0.01 -0.02 -0.03 -0.01 0.01 -0.21 0.01 0.02 5 35 -0.01 -0.03 -0.01 -0.08 -0.20 0.03 -0.03 -0.04 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 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Molecular mass: 342.65489 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4065.791224066.051714067.84202 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02130 0.02130 0.02129 Rotational constants (GHZ): 0.44388 0.44386 0.44366 Zero-point vibrational energy 11255.5 (Joules/Mol) 2.69013 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.00 102.04 147.64 147.67 147.70 (Kelvin) 296.68 587.65 587.86 588.22 Zero-point correction= 0.004287 (Hartree/Particle) Thermal correction to Energy= 0.012346 Thermal correction to Enthalpy= 0.013290 Thermal correction to Gibbs Free Energy= -0.033891 Sum of electronic and zero-point Energies= -10529.666952 Sum of electronic and thermal Energies= -10529.658893 Sum of electronic and thermal Enthalpies= -10529.657949 Sum of electronic and thermal Free Energies= -10529.705131 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.747 21.924 99.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.389 Rotational 0.889 2.981 32.575 Vibrational 5.970 15.963 23.339 Vibration 1 0.598 1.968 4.128 Vibration 2 0.598 1.968 4.128 Vibration 3 0.605 1.947 3.404 Vibration 4 0.605 1.947 3.404 Vibration 5 0.605 1.947 3.403 Vibration 6 0.641 1.831 2.077 Vibration 7 0.773 1.452 0.932 Vibration 8 0.773 1.452 0.932 Vibration 9 0.773 1.451 0.931 Q Log10(Q) Ln(Q) Total Bot 0.388123D+16 15.588970 35.894930 Total V=0 0.363788D+18 17.560849 40.435349 Vib (Bot) 0.530325D+01 0.724542 1.668319 Vib (Bot) 1 0.290876D+01 0.463707 1.067726 Vib (Bot) 2 0.290775D+01 0.463558 1.067381 Vib (Bot) 3 0.199902D+01 0.300816 0.692655 Vib (Bot) 4 0.199857D+01 0.300719 0.692431 Vib (Bot) 5 0.199817D+01 0.300633 0.692232 Vib (Bot) 6 0.964651D+00 -0.015630 -0.035989 Vib (Bot) 7 0.433673D+00 -0.362837 -0.835464 Vib (Bot) 8 0.433475D+00 -0.363036 -0.835920 Vib (Bot) 9 0.433124D+00 -0.363388 -0.836731 Vib (V=0) 0.497074D+03 2.696421 6.208738 Vib (V=0) 1 0.345142D+01 0.537997 1.238785 Vib (V=0) 2 0.345043D+01 0.537873 1.238498 Vib (V=0) 3 0.256060D+01 0.408341 0.940241 Vib (V=0) 4 0.256016D+01 0.408268 0.940071 Vib (V=0) 5 0.255978D+01 0.408202 0.939921 Vib (V=0) 6 0.158653D+01 0.200449 0.461550 Vib (V=0) 7 0.116187D+01 0.065158 0.150031 Vib (V=0) 8 0.116174D+01 0.065109 0.149920 Vib (V=0) 9 0.116151D+01 0.065023 0.149721 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.249311D+09 8.396741 19.334210 Rotational 0.293554D+07 6.467687 14.892401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000060344 0.000061442 0.000015333 2 35 -0.000015141 -0.000015634 -0.000029607 3 35 -0.000022818 -0.000010681 -0.000015366 4 35 -0.000006171 -0.000004034 -0.000009302 5 35 -0.000016214 -0.000031094 0.000038942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061442 RMS 0.000029166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049452 RMS 0.000025348 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 R4 A1 R1 0.10742 R2 0.00652 0.10745 R3 0.00651 0.00651 0.10754 R4 0.00651 0.00651 0.00651 0.10739 A1 0.00168 0.00166 -0.00105 -0.00230 0.01520 A2 0.00259 -0.00068 0.00292 -0.00487 -0.00555 A3 0.00518 -0.00412 -0.00456 0.00350 -0.00961 A4 -0.00068 0.00264 0.00293 -0.00488 -0.00555 A5 -0.00413 0.00514 -0.00456 0.00358 -0.00963 A6 -0.00464 -0.00464 0.00432 0.00497 0.01514 D1 0.00323 0.00323 0.00229 -0.00878 0.01182 D2 -0.00270 -0.00266 0.00687 -0.00152 -0.00684 D3 0.00351 -0.00620 0.00343 -0.00077 -0.00342 D4 0.00621 -0.00354 -0.00344 0.00075 0.00342 A2 A3 A4 A5 A6 A2 0.02987 A3 -0.01745 0.05826 A4 0.00055 0.01483 0.02988 A5 0.01483 -0.02620 -0.01748 0.05830 A6 -0.02223 -0.01981 -0.02223 -0.01981 0.06890 D1 0.01183 -0.01338 0.01184 -0.01341 -0.00868 D2 0.00840 -0.00783 0.00841 -0.00785 0.00569 D3 0.01226 0.00221 -0.00385 -0.01005 0.00284 D4 0.00386 0.01004 -0.01226 -0.00220 -0.00285 D1 D2 D3 D4 D1 0.02897 D2 0.00192 0.01796 D3 0.00096 0.00898 0.01812 D4 -0.00096 -0.00898 0.00914 0.01812 ITU= 0 Eigenvalues --- 0.03464 0.03924 0.05950 0.09280 0.09355 Eigenvalues --- 0.10663 0.10918 0.11084 0.12699 Angle between quadratic step and forces= 25.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065190 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39603 -0.00003 0.00000 -0.00034 -0.00034 4.39569 R2 4.39574 0.00000 0.00000 -0.00008 -0.00008 4.39566 R3 4.39545 0.00001 0.00000 0.00027 0.00027 4.39572 R4 4.39608 -0.00005 0.00000 -0.00040 -0.00040 4.39568 A1 1.90974 0.00003 0.00000 0.00094 0.00094 1.91068 A2 1.91077 0.00000 0.00000 -0.00016 -0.00016 1.91061 A3 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A4 1.91103 -0.00001 0.00000 -0.00040 -0.00040 1.91063 A5 1.91050 0.00001 0.00000 0.00013 0.00013 1.91063 A6 1.91112 -0.00003 0.00000 -0.00052 -0.00052 1.91060 D1 2.09362 0.00003 0.00000 0.00081 0.00081 2.09443 D2 -2.09322 -0.00004 0.00000 -0.00123 -0.00123 -2.09446 D3 2.09487 -0.00002 0.00000 -0.00051 -0.00051 2.09436 D4 -2.09510 0.00002 0.00000 0.00073 0.00073 -2.09437 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-9.279884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3263 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3261 -DE/DX = 0.0 ! ! R3 R(1,4) 2.326 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3263 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4198 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.479 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4718 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4938 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4637 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4993 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 119.9556 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -119.9327 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.027 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d,p)|Al1Br4(1-)|HS501 7|15-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||AlBr4- optimisation||-1,1|Al,-2.3469428237,-1.10113 69449,-0.3286144162|Br,-0.3859385787,-1.4244790233,0.8803053748|Br,-3. 6649962094,0.4861260907,0.7457170298|Br,-3.5111708767,-3.1098113426,-0 .469849443|Br,-1.824263159,-0.354420945,-2.4689217454||Version=EM64W-G 09RevD.01|State=1-A|HF=-10529.6712395|RMSD=8.625e-010|RMSF=2.917e-005| ZeroPoint=0.004287|Thermal=0.0123463|Dipole=-0.0008717,-0.0009688,-0.0 005324|DipoleDeriv=1.698815,0.0003378,0.0000778,0.0003446,1.6994953,0. 0000151,0.0000915,0.0000228,1.6995167,-0.9549647,0.0871562,-0.3251282, 0.0869739,-0.4417623,0.0535674,-0.3252979,0.0537135,-0.6279037,-0.6657 927,0.2869745,0.1941877,0.2871998,-0.7729695,-0.2339153,0.1943637,-0.2 339438,-0.5856956,-0.613255,-0.3209378,-0.0226368,-0.3209787,-0.980972 6,-0.0390357,-0.0225536,-0.0389024,-0.4299757,-0.4648025,-0.0535306,0. 1534996,-0.0535396,-0.5037909,0.2193686,0.1533964,0.2191098,-1.0559416 |Polar=87.4222612,0.0130831,87.4427147,0.0023087,-0.0029978,87.4422683 |PG=C01 [X(Al1Br4)]|NImag=0||0.14228246,0.00008226,0.14251046,-0.00001 393,0.00003631,0.14237103,-0.06698266,0.00977828,-0.03650370,0.0787748 6,0.00978443,-0.00942978,0.00603023,-0.01161773,0.01044100,-0.03650083 ,0.00602506,-0.03033387,0.04333065,-0.00715661,0.03524562,-0.03454689, 0.03221112,0.02181660,-0.00666445,0.00500022,0.00041202,0.04026959,0.0 3220061,-0.04662963,-0.02627629,0.00437093,-0.00129980,0.00050232,-0.0 3823999,0.05459039,0.02180790,-0.02627885,-0.02561880,-0.00045731,0.00 103399,0.00205323,-0.02589236,0.03118402,0.02964608,-0.02870728,-0.036 06140,-0.00253595,-0.00589641,-0.00467792,-0.00273659,0.00224139,0.001 14221,-0.00016277,0.03331587,-0.03605826,-0.07004552,-0.00437216,-0.00 366020,0.00006649,-0.00185125,0.00008001,-0.00826324,-0.00300040,0.042 80165,0.08237408,-0.00253843,-0.00437555,-0.00812862,-0.00300063,-0.00 243244,-0.00007148,-0.00050238,-0.00345376,0.00012266,0.00301489,0.005 19703,0.00889038,-0.01204562,-0.00601026,0.01723699,0.00076867,0.00151 101,-0.00450525,-0.00129963,0.00052623,0.00470453,-0.00095357,-0.00316 320,0.00302656,0.01353015,-0.00600904,-0.01640552,0.02458190,0.0011287 2,0.00022210,0.00248048,0.00094863,0.00160228,-0.00293876,-0.00320454, -0.00413180,0.00506472,0.00713623,0.01871294,0.01724529,0.02459302,-0. 07828973,-0.00336901,0.00252484,-0.00689350,0.00416613,-0.00195629,-0. 00620317,0.00242042,0.00402678,-0.00081294,-0.02046283,-0.02918834,0.0 9219934||-0.00006034,-0.00006144,-0.00001533,0.00001514,0.00001563,0.0 0002961,0.00002282,0.00001068,0.00001537,0.00000617,0.00000403,0.00000 930,0.00001621,0.00003109,-0.00003894|||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 10:20:07 2018.