Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13136. 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. 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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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_initial_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- AlCl2Br initial opt ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.92219 0.21614 0. Cl -2.04219 2.15604 0. Cl -2.04219 -1.72376 0. Br 1.46781 0.21614 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.24 estimate D2E/DX2 ! ! R2 R(1,3) 2.24 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.922190 0.216138 0.000000 2 17 0 -2.042190 2.156035 0.000000 3 17 0 -2.042190 -1.723759 0.000000 4 35 0 1.467810 0.216138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.240000 0.000000 3 Cl 2.240000 3.879794 0.000000 4 Br 2.390000 4.010399 4.010399 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.555732 2 17 0 0.000000 1.939897 -1.675732 3 17 0 0.000000 -1.939897 -1.675732 4 35 0 0.000000 0.000000 1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9202091 1.0767653 0.6899006 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 2 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 34.1862338104 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 6.08D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2165375636 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 3.7704 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.83896 -0.82935 -0.79204 -0.47124 -0.40615 Alpha occ. eigenvalues -- -0.39896 -0.36890 -0.35143 -0.34993 -0.34823 Alpha occ. eigenvalues -- -0.33407 -0.32799 Alpha virt. eigenvalues -- -0.12798 -0.09661 0.01606 0.01786 0.16102 Alpha virt. eigenvalues -- 0.16531 0.18063 0.49609 0.49638 0.52853 Alpha virt. eigenvalues -- 0.64964 0.68699 0.70662 0.71863 0.72016 Alpha virt. eigenvalues -- 0.73202 3.30310 6.91793 6.98194 18.48560 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.218951 0.271761 0.271761 0.307949 2 Cl 0.271761 7.089447 -0.011567 -0.014710 3 Cl 0.271761 -0.011567 7.089447 -0.014710 4 Br 0.307949 -0.014710 -0.014710 6.981188 Mulliken charges: 1 1 Al 0.929579 2 Cl -0.334931 3 Cl -0.334931 4 Br -0.259717 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.929579 2 Cl -0.334931 3 Cl -0.334931 4 Br -0.259717 Electronic spatial extent (au): = 539.2379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5205 Tot= 0.5205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.7423 YY= -59.7733 ZZ= -58.3189 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5358 YY= -4.4951 ZZ= -3.0407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.2357 XYY= 0.0000 XXY= 0.0000 XXZ= 16.0838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 31.7455 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.2787 YYYY= -646.6058 ZZZZ= -821.7742 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.2009 XXZZ= -147.5921 YYZZ= -260.8362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.418623381041D+01 E-N=-1.582013461972D+02 KE= 1.632137737531D+01 Symmetry A1 KE= 6.027398223475D+00 Symmetry A2 KE= 1.743249975995D+00 Symmetry B1 KE= 2.803998875471D+00 Symmetry B2 KE= 5.746730300365D+00 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003184638 0.000000000 0.000000000 2 17 0.007248403 -0.013322656 0.000000000 3 17 0.007248403 0.013322656 0.000000000 4 35 -0.011312167 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013322656 RMS 0.007060288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015161960 RMS 0.009176810 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17088 R2 0.00000 0.17088 R3 0.00000 0.00000 0.08882 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00373 ITU= 0 Eigenvalues --- 0.00373 0.08882 0.17088 0.17088 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-4.01424733D-03 EMin= 3.72915823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06480488 RMS(Int)= 0.00004162 Iteration 2 RMS(Cart)= 0.00007690 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.65D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01516 0.00000 -0.08669 -0.08669 4.14629 R2 4.23299 -0.01516 0.00000 -0.08669 -0.08669 4.14629 R3 4.51645 -0.01131 0.00000 -0.12185 -0.12185 4.39459 A1 2.09440 -0.00108 0.00000 -0.00427 -0.00427 2.09013 A2 2.09440 0.00054 0.00000 0.00213 0.00213 2.09653 A3 2.09440 0.00054 0.00000 0.00213 0.00213 2.09653 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015162 0.000450 NO RMS Force 0.009177 0.000300 NO Maximum Displacement 0.109236 0.001800 NO RMS Displacement 0.064810 0.001200 NO Predicted change in Energy=-2.067153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.915513 0.216138 0.000000 2 17 0 -2.016626 2.113961 0.000000 3 17 0 -2.016626 -1.681684 0.000000 4 35 0 1.410005 0.216138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.194124 0.000000 3 Cl 2.194124 3.795645 0.000000 4 Br 2.325518 3.917082 3.917082 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.536040 2 17 0 0.000000 1.897822 -1.637153 3 17 0 0.000000 -1.897822 -1.637153 4 35 0 0.000000 0.000000 1.789478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0062947 1.1304384 0.7230429 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 34.9788482646 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.79D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_initial_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2188431604 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 3.7601 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005928133 0.000000000 0.000000000 2 17 0.001813018 -0.003874032 0.000000000 3 17 0.001813018 0.003874032 0.000000000 4 35 0.002302097 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005928133 RMS 0.002533652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004260727 RMS 0.002485025 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.31D-03 DEPred=-2.07D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1881D-01 Trust test= 1.12D+00 RLast= 1.73D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14800 R2 -0.02287 0.14800 R3 0.00064 0.00064 0.11096 A1 -0.00392 -0.00392 -0.00279 0.24971 A2 0.00196 0.00196 0.00140 0.00015 0.24993 A3 0.00196 0.00196 0.00140 0.00015 -0.00007 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24993 D1 0.00000 0.00373 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11084 0.12480 0.17088 0.25000 Eigenvalues --- 0.25002 RFO step: Lambda=-2.89200451D-04 EMin= 3.72915823D-03 Quartic linear search produced a step of 0.11617. Iteration 1 RMS(Cart)= 0.01909639 RMS(Int)= 0.00001952 Iteration 2 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.66D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14629 -0.00426 -0.01007 -0.02306 -0.03313 4.11317 R2 4.14629 -0.00426 -0.01007 -0.02306 -0.03313 4.11317 R3 4.39459 0.00230 -0.01416 0.03693 0.02278 4.41737 A1 2.09013 -0.00104 -0.00050 -0.00442 -0.00492 2.08521 A2 2.09653 0.00052 0.00025 0.00221 0.00246 2.09899 A3 2.09653 0.00052 0.00025 0.00221 0.00246 2.09899 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004261 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 0.033737 0.001800 NO RMS Displacement 0.019079 0.001200 NO Predicted change in Energy=-1.741785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.920614 0.216138 0.000000 2 17 0 -2.017553 2.096108 0.000000 3 17 0 -2.017553 -1.663831 0.000000 4 35 0 1.416958 0.216138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.176594 0.000000 3 Cl 2.176594 3.759939 0.000000 4 Br 2.337572 3.915373 3.915373 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.542916 2 17 0 0.000000 1.879969 -1.639855 3 17 0 0.000000 -1.879969 -1.639855 4 35 0 0.000000 0.000000 1.794656 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0445810 1.1247045 0.7255735 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1064415860 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.73D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_initial_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2189986749 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 3.7584 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000965987 0.000000000 0.000000000 2 17 -0.000266654 0.000304274 0.000000000 3 17 -0.000266654 -0.000304274 0.000000000 4 35 -0.000432678 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965987 RMS 0.000347337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432678 RMS 0.000285246 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.56D-04 DEPred=-1.74D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 8.4853D-01 1.5732D-01 Trust test= 8.93D-01 RLast= 5.24D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15553 R2 -0.01535 0.15553 R3 -0.00277 -0.00277 0.11130 A1 -0.00663 -0.00663 -0.00217 0.24854 A2 0.00331 0.00331 0.00108 0.00073 0.24964 A3 0.00331 0.00331 0.00108 0.00073 -0.00036 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24964 D1 0.00000 0.00373 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.11065 0.13958 0.17088 0.24906 Eigenvalues --- 0.25000 RFO step: Lambda=-8.34787956D-07 EMin= 3.72915823D-03 Quartic linear search produced a step of -0.08970. Iteration 1 RMS(Cart)= 0.00131305 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.91D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11317 0.00040 0.00297 -0.00033 0.00264 4.11580 R2 4.11317 0.00040 0.00297 -0.00033 0.00264 4.11580 R3 4.41737 -0.00043 -0.00204 -0.00168 -0.00372 4.41365 A1 2.08521 -0.00021 0.00044 -0.00119 -0.00075 2.08446 A2 2.09899 0.00011 -0.00022 0.00059 0.00037 2.09936 A3 2.09899 0.00011 -0.00022 0.00059 0.00037 2.09936 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000285 0.000300 YES Maximum Displacement 0.002260 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-2.007789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.919418 0.216138 0.000000 2 17 0 -2.017765 2.096902 0.000000 3 17 0 -2.017765 -1.664626 0.000000 4 35 0 1.416186 0.216138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.177990 0.000000 3 Cl 2.177990 3.761528 0.000000 4 Br 2.335604 3.915264 3.915264 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0428536 1.1252026 0.7255629 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 14 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 48 primitive gaussians, 32 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 35.1013580688 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 32 RedAO= T EigKep= 5.74D-02 NBF= 14 2 6 10 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_AlClBr_initial_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1023900. 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) = -45.2190008339 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 3.7585 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 308 LenC2= 137 LenP2D= 300. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000158333 0.000000000 0.000000000 2 17 -0.000076826 -0.000016776 0.000000000 3 17 -0.000076826 0.000016776 0.000000000 4 35 -0.000004681 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158333 RMS 0.000055871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205246 RMS 0.000095907 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.16D-06 DEPred=-2.01D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-03 DXNew= 8.4853D-01 1.6040D-02 Trust test= 1.08D+00 RLast= 5.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15626 R2 -0.01461 0.15626 R3 -0.00389 -0.00389 0.11697 A1 0.01357 0.01357 -0.02447 0.23328 A2 -0.00679 -0.00679 0.01224 0.00836 0.24582 A3 -0.00679 -0.00679 0.01224 0.00836 -0.00418 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.24582 D1 0.00000 0.00373 ITU= 1 1 1 0 Eigenvalues --- 0.00373 0.10919 0.13566 0.17088 0.23870 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.41933689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10543 -0.10543 Iteration 1 RMS(Cart)= 0.00077756 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.91D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11580 0.00002 0.00028 0.00003 0.00030 4.11611 R2 4.11580 0.00002 0.00028 0.00003 0.00030 4.11611 R3 4.41365 0.00000 -0.00039 0.00006 -0.00033 4.41332 A1 2.08446 -0.00021 -0.00008 -0.00091 -0.00098 2.08348 A2 2.09936 0.00010 0.00004 0.00045 0.00049 2.09985 A3 2.09936 0.00010 0.00004 0.00045 0.00049 2.09985 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.597565D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.178 -DE/DX = 0.0 ! ! R2 R(1,3) 2.178 -DE/DX = 0.0 ! ! R3 R(1,4) 2.3356 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.431 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 120.2845 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 120.2845 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.919418 0.216138 0.000000 2 17 0 -2.017765 2.096902 0.000000 3 17 0 -2.017765 -1.664626 0.000000 4 35 0 1.416186 0.216138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.177990 0.000000 3 Cl 2.177990 3.761528 0.000000 4 Br 2.335604 3.915264 3.915264 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -0.541492 2 17 0 0.000000 1.880764 -1.639839 3 17 0 0.000000 -1.880764 -1.639839 4 35 0 0.000000 0.000000 1.794112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0428536 1.1252026 0.7255629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -0.84715 -0.83517 -0.79567 -0.47427 -0.41057 Alpha occ. eigenvalues -- -0.40349 -0.37463 -0.35442 -0.35305 -0.35082 Alpha occ. eigenvalues -- -0.33566 -0.32876 Alpha virt. eigenvalues -- -0.11194 -0.08947 0.02617 0.03067 0.15920 Alpha virt. eigenvalues -- 0.16989 0.18785 0.48724 0.49731 0.52964 Alpha virt. eigenvalues -- 0.64945 0.66806 0.70644 0.72124 0.72741 Alpha virt. eigenvalues -- 0.73512 3.39674 7.16510 7.20124 18.60622 Condensed to atoms (all electrons): 1 2 3 4 1 Al 1.190278 0.284510 0.284510 0.323000 2 Cl 0.284510 7.078758 -0.015215 -0.017721 3 Cl 0.284510 -0.015215 7.078758 -0.017721 4 Br 0.323000 -0.017721 -0.017721 6.969479 Mulliken charges: 1 1 Al 0.917702 2 Cl -0.330332 3 Cl -0.330332 4 Br -0.257037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.917702 2 Cl -0.330332 3 Cl -0.330332 4 Br -0.257037 Electronic spatial extent (au): = 517.2894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5094 Tot= 0.5094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5449 YY= -59.1480 ZZ= -57.9392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3325 YY= -4.2706 ZZ= -3.0619 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 62.0883 XYY= 0.0000 XXY= 0.0000 XXZ= 15.6482 XZZ= 0.0000 YZZ= 0.0000 YYZ= 30.5209 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6042 YYYY= -610.9013 ZZZZ= -788.0020 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -110.2086 XXZZ= -141.7542 YYZZ= -248.1331 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.510135806879D+01 E-N=-1.599992066274D+02 KE= 1.639286679419D+01 Symmetry A1 KE= 6.073428062399D+00 Symmetry A2 KE= 1.745489986819D+00 Symmetry B1 KE= 2.792704668656D+00 Symmetry B2 KE= 5.781244076314D+00 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|Gen|Al1Br1Cl2|AK7317|16 -May-2019|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||Al Cl2Br initial opt||0,1|Al,-0.9194178239,0.2161383262,0.|Cl,-2.01776457 5,2.0969022608,0.|Cl,-2.017764563,-1.6646256154,0.|Br,1.4161860542,0.2 161383336,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-45.2190008|RMSD= 1.165e-009|RMSF=5.587e-005|Dipole=0.2004069,0.,0.|Quadrupole=-2.276425 7,-3.175089,5.4515147,0.,0.,0.|PG=C02V [C2(Al1Br1),SGV(Cl2)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:55:25 2019.