Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9244. 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-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_ d.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- isomer d trial 0 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.26929 0.50531 -0.17769 Al 1.94562 -0.22502 -0.22533 Cl 0.30208 0.05399 -1.80083 Cl 3.35126 1.32161 -0.39571 Cl 2.5645 -2.2287 -0.20438 Br -2.78101 -1.13543 -0.12214 Cl 0.3901 0.21815 1.59297 Br -1.88805 2.8082 -0.33872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3038 estimate D2E/DX2 ! ! R2 R(1,6) 2.2317 estimate D2E/DX2 ! ! R3 R(1,7) 2.4436 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.2937 estimate D2E/DX2 ! ! R6 R(2,4) 2.0969 estimate D2E/DX2 ! ! R7 R(2,5) 2.0972 estimate D2E/DX2 ! ! R8 R(2,7) 2.4336 estimate D2E/DX2 ! ! A1 A(3,1,6) 109.6058 estimate D2E/DX2 ! ! A2 A(3,1,7) 91.3936 estimate D2E/DX2 ! ! A3 A(3,1,8) 108.5347 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.8278 estimate D2E/DX2 ! ! A5 A(6,1,8) 122.3243 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.7464 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.5603 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.5434 estimate D2E/DX2 ! ! A9 A(3,2,7) 91.8943 estimate D2E/DX2 ! ! A10 A(4,2,5) 120.5101 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.7858 estimate D2E/DX2 ! ! A12 A(5,2,7) 110.8026 estimate D2E/DX2 ! ! A13 A(1,3,2) 91.6406 estimate D2E/DX2 ! ! A14 A(1,7,2) 85.0693 estimate D2E/DX2 ! ! D1 D(6,1,3,2) -113.0868 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -0.3673 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 111.0158 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 0.3473 estimate D2E/DX2 ! ! D5 D(6,1,7,2) 111.9623 estimate D2E/DX2 ! ! D6 D(8,1,7,2) -109.9305 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -112.4965 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 113.2492 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 0.3689 estimate D2E/DX2 ! ! D10 D(3,2,7,1) -0.3489 estimate D2E/DX2 ! ! D11 D(4,2,7,1) 111.4196 estimate D2E/DX2 ! ! D12 D(5,2,7,1) -112.1022 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.269292 0.505308 -0.177694 2 13 0 1.945623 -0.225015 -0.225329 3 17 0 0.302081 0.053986 -1.800827 4 17 0 3.351262 1.321610 -0.395708 5 17 0 2.564504 -2.228699 -0.204384 6 35 0 -2.781014 -1.135427 -0.122136 7 17 0 0.390096 0.218151 1.592973 8 35 0 -1.888045 2.808201 -0.338723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.297168 0.000000 3 Cl 2.303794 2.293745 0.000000 4 Cl 4.697169 2.096878 3.588695 0.000000 5 Cl 4.708874 2.097189 3.588571 3.641468 0.000000 6 Br 2.231681 4.814623 3.706505 6.611859 5.456791 7 Cl 2.443622 2.433574 3.398908 3.733762 3.734383 8 Br 2.390000 4.889813 3.810525 5.446424 6.724106 6 7 8 6 Br 0.000000 7 Cl 3.850936 0.000000 8 Br 4.049259 3.953446 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.027076 -0.074365 0.026916 2 13 0 2.267946 0.042166 0.003035 3 17 0 0.616030 -0.021606 -1.587050 4 17 0 3.232807 1.902759 -0.061263 5 17 0 3.377957 -1.735810 -0.066819 6 35 0 -2.069854 -2.046609 -0.030266 7 17 0 0.641210 -0.025031 1.811763 8 35 0 -2.212644 2.000132 -0.027794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4671761 0.2681483 0.1974236 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1647.1022698465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.88D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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=118699583. 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) = -7469.52638875 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0053 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (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 -- -482.93524-482.92040-101.61286-101.59770-101.55543 Alpha occ. eigenvalues -- -101.55478 -61.89766 -61.88224 -56.41464 -56.41276 Alpha occ. eigenvalues -- -56.41268 -56.39986 -56.39775 -56.39768 -56.18551 Alpha occ. eigenvalues -- -56.17668 -9.53304 -9.51538 -9.47392 -9.47327 Alpha occ. eigenvalues -- -8.60694 -8.59103 -7.29182 -7.29111 -7.28744 Alpha occ. eigenvalues -- -7.27411 -7.27391 -7.26999 -7.23438 -7.23374 Alpha occ. eigenvalues -- -7.22965 -7.22943 -7.22900 -7.22877 -6.55614 Alpha occ. eigenvalues -- -6.54924 -6.54901 -6.54067 -6.53326 -6.53307 Alpha occ. eigenvalues -- -4.25944 -4.25340 -2.81413 -2.81329 -2.81130 Alpha occ. eigenvalues -- -2.80804 -2.80712 -2.80526 -2.67258 -2.67054 Alpha occ. eigenvalues -- -2.67035 -2.66484 -2.66484 -2.65688 -2.65483 Alpha occ. eigenvalues -- -2.65467 -2.64875 -2.64875 -0.90198 -0.86832 Alpha occ. eigenvalues -- -0.83883 -0.82951 -0.78947 -0.76419 -0.50304 Alpha occ. eigenvalues -- -0.49793 -0.44593 -0.42718 -0.42515 -0.40482 Alpha occ. eigenvalues -- -0.39890 -0.39514 -0.38557 -0.36264 -0.35697 Alpha occ. eigenvalues -- -0.35508 -0.34494 -0.33829 -0.32939 -0.32898 Alpha occ. eigenvalues -- -0.30912 -0.30608 Alpha virt. eigenvalues -- -0.07846 -0.05826 -0.03382 0.00380 0.01903 Alpha virt. eigenvalues -- 0.02222 0.02373 0.04846 0.08090 0.11766 Alpha virt. eigenvalues -- 0.12916 0.14142 0.14803 0.16960 0.17689 Alpha virt. eigenvalues -- 0.19729 0.27061 0.27343 0.30401 0.31218 Alpha virt. eigenvalues -- 0.32628 0.33097 0.33821 0.35892 0.37590 Alpha virt. eigenvalues -- 0.38810 0.39980 0.41679 0.41844 0.43435 Alpha virt. eigenvalues -- 0.43841 0.45543 0.45652 0.46600 0.47084 Alpha virt. eigenvalues -- 0.47157 0.47651 0.49715 0.50533 0.53223 Alpha virt. eigenvalues -- 0.53405 0.53998 0.54551 0.55349 0.57104 Alpha virt. eigenvalues -- 0.57862 0.58893 0.60798 0.62634 0.63231 Alpha virt. eigenvalues -- 0.63611 0.63706 0.64316 0.65252 0.65415 Alpha virt. eigenvalues -- 0.66842 0.72885 0.80108 0.80742 0.81934 Alpha virt. eigenvalues -- 0.82843 0.85027 0.85226 0.85292 0.85368 Alpha virt. eigenvalues -- 0.85713 0.88610 0.89938 0.92924 0.93336 Alpha virt. eigenvalues -- 0.94992 0.97540 1.00332 1.00947 1.04353 Alpha virt. eigenvalues -- 1.05876 1.08524 1.12166 1.23416 1.27747 Alpha virt. eigenvalues -- 1.66302 1.72073 2.01186 2.05202 4.20480 Alpha virt. eigenvalues -- 4.23957 4.25941 4.28392 8.72102 8.77637 Alpha virt. eigenvalues -- 75.38129 76.49331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269827 -0.031471 0.186751 -0.003391 -0.003242 0.453202 2 Al -0.031471 11.251097 0.201255 0.414729 0.413712 -0.003558 3 Cl 0.186751 0.201255 16.876388 -0.018638 -0.018680 -0.019596 4 Cl -0.003391 0.414729 -0.018638 16.827283 -0.018159 -0.000002 5 Cl -0.003242 0.413712 -0.018680 -0.018159 16.830033 -0.000005 6 Br 0.453202 -0.003558 -0.019596 -0.000002 -0.000005 34.729182 7 Cl 0.165966 0.177982 -0.038044 -0.014230 -0.014262 -0.015171 8 Br 0.409551 -0.003766 -0.016708 -0.000005 -0.000002 -0.014873 7 8 1 Al 0.165966 0.409551 2 Al 0.177982 -0.003766 3 Cl -0.038044 -0.016708 4 Cl -0.014230 -0.000005 5 Cl -0.014262 -0.000002 6 Br -0.015171 -0.014873 7 Cl 17.012272 -0.012934 8 Br -0.012934 34.851097 Mulliken charges: 1 1 Al 0.552807 2 Al 0.580019 3 Cl -0.152727 4 Cl -0.187587 5 Cl -0.189395 6 Br -0.129178 7 Cl -0.261578 8 Br -0.212361 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.552807 2 Al 0.580019 3 Cl -0.152727 4 Cl -0.187587 5 Cl -0.189395 6 Br -0.129178 7 Cl -0.261578 8 Br -0.212361 Electronic spatial extent (au): = 4849.0125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4123 Y= -0.6653 Z= -0.3445 Tot= 0.8552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.6680 YY= -117.8245 ZZ= -110.0173 XY= 1.4021 XZ= -0.0680 YZ= 0.0267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4981 YY= -1.6546 ZZ= 6.1527 XY= 1.4021 XZ= -0.0680 YZ= 0.0267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -130.7400 YYY= -5.4694 ZZZ= -4.8610 XYY= -48.7580 XXY= -3.3759 XXZ= 0.5154 XZZ= -34.1985 YZZ= -0.9613 YYZ= -1.2709 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3438.0853 YYYY= -1503.9243 ZZZZ= -564.2904 XXXY= 3.7111 XXXZ= 6.9889 YYYX= 0.1592 YYYZ= 0.3318 ZZZX= 0.8302 ZZZY= 0.2602 XXYY= -822.8356 XXZZ= -634.8023 YYZZ= -357.0873 XXYZ= 0.1595 YYXZ= 1.5711 ZZXY= 0.2243 N-N= 1.647102269847D+03 E-N=-2.108989734562D+04 KE= 7.429936779884D+03 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 -0.001493763 0.028993097 0.007468735 2 13 -0.006349531 0.002253770 0.010054801 3 17 -0.000602082 0.000771861 0.004059509 4 17 -0.002008344 -0.000934920 0.001182299 5 17 -0.001493367 0.001648860 0.001039713 6 35 0.002561541 0.001050024 0.001036025 7 17 -0.001160926 -0.000883436 -0.028011563 8 35 0.010546473 -0.032899256 0.003170481 ------------------------------------------------------------------- Cartesian Forces: Max 0.032899256 RMS 0.011317456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034644404 RMS 0.007570684 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08882 0.09844 0.11003 0.11218 Eigenvalues --- 0.12646 0.13734 0.13843 0.13952 0.13973 Eigenvalues --- 0.14755 0.15290 0.16009 0.16498 0.17745 Eigenvalues --- 0.25000 0.25477 0.25500 RFO step: Lambda=-1.69572943D-02 EMin= 2.30084251D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.04746809 RMS(Int)= 0.00949466 Iteration 2 RMS(Cart)= 0.00871108 RMS(Int)= 0.00011700 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00011697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35354 -0.00225 0.00000 -0.01412 -0.01421 4.33933 R2 4.21727 -0.00248 0.00000 -0.01345 -0.01345 4.20381 R3 4.61778 -0.01783 0.00000 -0.10890 -0.10880 4.50897 R4 4.51645 -0.03464 0.00000 -0.25467 -0.25467 4.26178 R5 4.33455 -0.00123 0.00000 -0.00972 -0.00982 4.32473 R6 3.96253 -0.00213 0.00000 -0.00609 -0.00609 3.95643 R7 3.96311 -0.00201 0.00000 -0.00574 -0.00574 3.95737 R8 4.59879 -0.01726 0.00000 -0.10425 -0.10416 4.49463 A1 1.91298 0.00157 0.00000 0.00747 0.00741 1.92039 A2 1.59512 -0.00255 0.00000 -0.00875 -0.00876 1.58636 A3 1.89429 0.00044 0.00000 0.00169 0.00157 1.89586 A4 1.93431 -0.00160 0.00000 -0.00810 -0.00810 1.92621 A5 2.13496 0.00304 0.00000 0.01385 0.01374 2.14871 A6 1.91544 -0.00236 0.00000 -0.01199 -0.01202 1.90342 A7 1.91219 0.00144 0.00000 0.00670 0.00662 1.91881 A8 1.91189 0.00146 0.00000 0.00581 0.00573 1.91762 A9 1.60386 -0.00292 0.00000 -0.01080 -0.01082 1.59304 A10 2.10330 0.00180 0.00000 0.00920 0.00910 2.11240 A11 1.93358 -0.00146 0.00000 -0.00734 -0.00733 1.92625 A12 1.93387 -0.00140 0.00000 -0.00815 -0.00817 1.92571 A13 1.59943 -0.00041 0.00000 -0.00943 -0.00983 1.58960 A14 1.48474 0.00588 0.00000 0.02899 0.02943 1.51417 D1 -1.97374 0.00268 0.00000 0.01243 0.01250 -1.96124 D2 -0.00641 0.00022 0.00000 0.00157 0.00155 -0.00486 D3 1.93759 -0.00317 0.00000 -0.01418 -0.01424 1.92335 D4 0.00606 -0.00019 0.00000 -0.00137 -0.00138 0.00468 D5 1.95411 0.00016 0.00000 0.00164 0.00164 1.95575 D6 -1.91865 0.00071 0.00000 0.00214 0.00210 -1.91655 D7 -1.96343 0.00225 0.00000 0.00940 0.00948 -1.95396 D8 1.97657 -0.00263 0.00000 -0.01360 -0.01366 1.96292 D9 0.00644 -0.00022 0.00000 -0.00158 -0.00156 0.00488 D10 -0.00609 0.00019 0.00000 0.00139 0.00139 -0.00470 D11 1.94464 0.00025 0.00000 0.00273 0.00275 1.94739 D12 -1.95655 0.00010 0.00000 0.00117 0.00115 -1.95540 Item Value Threshold Converged? Maximum Force 0.034644 0.000450 NO RMS Force 0.007571 0.000300 NO Maximum Displacement 0.199070 0.001800 NO RMS Displacement 0.054075 0.001200 NO Predicted change in Energy=-8.825879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.262038 0.521278 -0.186910 2 13 0 1.926846 -0.211475 -0.231766 3 17 0 0.295979 0.070351 -1.812368 4 17 0 3.331895 1.334337 -0.372078 5 17 0 2.529208 -2.216460 -0.180127 6 35 0 -2.766501 -1.115022 -0.098618 7 17 0 0.380171 0.232249 1.519792 8 35 0 -1.820345 2.702857 -0.309752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.272296 0.000000 3 Cl 2.296273 2.288549 0.000000 4 Cl 4.669001 2.093653 3.590109 0.000000 5 Cl 4.676409 2.094152 3.589015 3.645450 0.000000 6 Br 2.224563 4.781383 3.704164 6.577581 5.409652 7 Cl 2.386046 2.378455 3.337153 3.675111 3.674815 8 Br 2.255235 4.747721 3.696860 5.331258 6.567731 6 7 8 6 Br 0.000000 7 Cl 3.786282 0.000000 8 Br 3.939034 3.780662 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.036676 -0.016756 0.009668 2 13 0 2.235594 -0.010953 -0.001914 3 17 0 0.599196 -0.018509 -1.601788 4 17 0 3.257258 1.816216 -0.034187 5 17 0 3.273971 -1.829194 -0.037173 6 35 0 -2.134260 -1.951516 -0.016690 7 17 0 0.611126 -0.020409 1.735343 8 35 0 -2.071234 1.987014 -0.016399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4860849 0.2767477 0.2041517 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.8418349743 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000314 0.000503 0.015696 Ang= 1.80 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=118699583. 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) = -7469.53556980 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0053 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 0.002946807 0.007651561 0.007015892 2 13 -0.006071656 0.001818103 0.007876819 3 17 0.000689303 -0.000476609 0.000575274 4 17 -0.000554388 -0.000093393 0.000495852 5 17 -0.000498760 0.000408617 0.000481130 6 35 0.000434294 -0.001824337 0.000572348 7 17 0.000274061 -0.001259895 -0.017879375 8 35 0.002780340 -0.006224047 0.000862060 ------------------------------------------------------------------- Cartesian Forces: Max 0.017879375 RMS 0.004972009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011878872 RMS 0.003214460 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.18D-03 DEPred=-8.83D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0322D-01 Trust test= 1.04D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07865 0.10003 0.11067 0.12003 Eigenvalues --- 0.13158 0.13584 0.13732 0.13807 0.13822 Eigenvalues --- 0.14943 0.15389 0.15988 0.16699 0.17818 Eigenvalues --- 0.24980 0.25479 0.25508 RFO step: Lambda=-1.82610622D-03 EMin= 2.30055564D-03 Quartic linear search produced a step of 0.36939. Iteration 1 RMS(Cart)= 0.03864892 RMS(Int)= 0.00038137 Iteration 2 RMS(Cart)= 0.00066681 RMS(Int)= 0.00019856 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33933 0.00046 -0.00525 0.00621 0.00080 4.34013 R2 4.20381 0.00107 -0.00497 0.01787 0.01290 4.21672 R3 4.50897 -0.01080 -0.04019 -0.07601 -0.11603 4.39295 R4 4.26178 -0.00676 -0.09407 0.03744 -0.05663 4.20514 R5 4.32473 -0.00046 -0.00363 -0.00481 -0.00861 4.31612 R6 3.95643 -0.00047 -0.00225 -0.00009 -0.00234 3.95409 R7 3.95737 -0.00052 -0.00212 -0.00049 -0.00261 3.95476 R8 4.49463 -0.01188 -0.03848 -0.09038 -0.12870 4.36593 A1 1.92039 -0.00022 0.00274 -0.00551 -0.00301 1.91738 A2 1.58636 -0.00163 -0.00324 -0.00882 -0.01210 1.57426 A3 1.89586 0.00053 0.00058 0.00510 0.00557 1.90143 A4 1.92621 -0.00166 -0.00299 -0.01219 -0.01522 1.91099 A5 2.14871 0.00275 0.00508 0.01760 0.02256 2.17126 A6 1.90342 -0.00104 -0.00444 -0.00386 -0.00835 1.89507 A7 1.91881 0.00079 0.00245 0.00289 0.00529 1.92410 A8 1.91762 0.00055 0.00212 0.00294 0.00495 1.92257 A9 1.59304 -0.00117 -0.00400 -0.00292 -0.00694 1.58609 A10 2.11240 0.00069 0.00336 0.00265 0.00591 2.11831 A11 1.92625 -0.00054 -0.00271 -0.00336 -0.00611 1.92014 A12 1.92571 -0.00080 -0.00302 -0.00360 -0.00658 1.91913 A13 1.58960 -0.00102 -0.00363 -0.01222 -0.01656 1.57304 A14 1.51417 0.00381 0.01087 0.02390 0.03551 1.54969 D1 -1.96124 0.00228 0.00462 0.01157 0.01626 -1.94497 D2 -0.00486 -0.00020 0.00057 -0.00599 -0.00532 -0.01018 D3 1.92335 -0.00183 -0.00526 -0.01259 -0.01789 1.90546 D4 0.00468 0.00020 -0.00051 0.00585 0.00538 0.01007 D5 1.95575 -0.00097 0.00060 -0.00569 -0.00494 1.95081 D6 -1.91655 0.00039 0.00077 0.00425 0.00501 -1.91154 D7 -1.95396 0.00112 0.00350 0.01032 0.01386 -1.94010 D8 1.96292 -0.00103 -0.00504 0.00149 -0.00367 1.95925 D9 0.00488 0.00020 -0.00058 0.00602 0.00537 0.01024 D10 -0.00470 -0.00021 0.00051 -0.00588 -0.00542 -0.01012 D11 1.94739 0.00007 0.00102 -0.00454 -0.00355 1.94384 D12 -1.95540 -0.00019 0.00042 -0.00725 -0.00687 -1.96227 Item Value Threshold Converged? Maximum Force 0.011879 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.151495 0.001800 NO RMS Displacement 0.038986 0.001200 NO Predicted change in Energy=-2.096192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.251788 0.528485 -0.193392 2 13 0 1.906386 -0.205804 -0.235084 3 17 0 0.293654 0.068691 -1.828938 4 17 0 3.305770 1.345818 -0.346373 5 17 0 2.505441 -2.209317 -0.152961 6 35 0 -2.742420 -1.127529 -0.071985 7 17 0 0.375299 0.228764 1.439624 8 35 0 -1.777127 2.689006 -0.282719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242681 0.000000 3 Cl 2.296696 2.283992 0.000000 4 Cl 4.632794 2.092414 3.591921 0.000000 5 Cl 4.649083 2.092768 3.590296 3.649236 0.000000 6 Br 2.231391 4.742107 3.706154 6.540134 5.358813 7 Cl 2.324648 2.310351 3.273498 3.609052 3.608056 8 Br 2.225267 4.685132 3.680351 5.257761 6.507750 6 7 8 6 Br 0.000000 7 Cl 3.720842 0.000000 8 Br 3.942352 3.694888 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.036350 0.001374 -0.005627 2 13 0 2.206243 -0.022465 -0.004531 3 17 0 0.594379 -0.022482 -1.622714 4 17 0 3.232665 1.800897 -0.005114 5 17 0 3.228921 -1.848337 -0.005412 6 35 0 -2.129034 -1.944169 -0.002306 7 17 0 0.594520 -0.022135 1.650784 8 35 0 -2.021448 1.996715 -0.002442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4891231 0.2838709 0.2072251 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1689.5719655988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000139 0.000399 0.003318 Ang= 0.38 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=118699583. 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) = -7469.53774261 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0053 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 0.000465670 -0.001015682 0.003190336 2 13 -0.002537081 0.000647887 0.003255024 3 17 0.000323392 -0.000513211 -0.001902774 4 17 0.000449636 0.000303741 -0.000097703 5 17 0.000276302 -0.000417194 -0.000051870 6 35 0.000809910 -0.000244967 -0.000107781 7 17 0.000394422 -0.000606116 -0.004104421 8 35 -0.000182252 0.001845542 -0.000180812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104421 RMS 0.001513725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003137862 RMS 0.000900734 Search for a local minimum. Step number 3 out of a maximum of 44 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= -2.17D-03 DEPred=-2.10D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7900D-01 Trust test= 1.04D+00 RLast= 1.93D-01 DXMaxT set to 5.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07036 0.10173 0.11075 0.12624 Eigenvalues --- 0.13347 0.13456 0.13638 0.13720 0.14035 Eigenvalues --- 0.15108 0.16015 0.16245 0.17309 0.18027 Eigenvalues --- 0.25104 0.25487 0.25653 RFO step: Lambda=-1.61813767D-04 EMin= 2.30262477D-03 Quartic linear search produced a step of 0.19382. Iteration 1 RMS(Cart)= 0.01408208 RMS(Int)= 0.00007229 Iteration 2 RMS(Cart)= 0.00008093 RMS(Int)= 0.00003936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34013 0.00127 0.00016 0.00801 0.00813 4.34826 R2 4.21672 -0.00037 0.00250 -0.00618 -0.00368 4.21304 R3 4.39295 -0.00241 -0.02249 -0.01027 -0.03273 4.36022 R4 4.20514 0.00184 -0.01098 0.02161 0.01064 4.21578 R5 4.31612 0.00072 -0.00167 0.00501 0.00330 4.31942 R6 3.95409 0.00053 -0.00045 0.00239 0.00194 3.95603 R7 3.95476 0.00048 -0.00051 0.00221 0.00171 3.95646 R8 4.36593 -0.00314 -0.02494 -0.01571 -0.04063 4.32530 A1 1.91738 -0.00094 -0.00058 -0.00625 -0.00688 1.91050 A2 1.57426 0.00009 -0.00234 0.00083 -0.00153 1.57273 A3 1.90143 -0.00008 0.00108 -0.00066 0.00040 1.90183 A4 1.91099 -0.00063 -0.00295 -0.00246 -0.00544 1.90554 A5 2.17126 0.00105 0.00437 0.00416 0.00852 2.17978 A6 1.89507 0.00021 -0.00162 0.00339 0.00177 1.89684 A7 1.92410 0.00000 0.00103 -0.00121 -0.00020 1.92390 A8 1.92257 -0.00017 0.00096 -0.00087 0.00009 1.92266 A9 1.58609 0.00039 -0.00135 0.00282 0.00147 1.58756 A10 2.11831 -0.00026 0.00115 -0.00263 -0.00150 2.11681 A11 1.92014 0.00020 -0.00118 0.00159 0.00041 1.92055 A12 1.91913 0.00002 -0.00128 0.00183 0.00056 1.91968 A13 1.57304 -0.00110 -0.00321 -0.00622 -0.00957 1.56347 A14 1.54969 0.00061 0.00688 0.00268 0.00970 1.55939 D1 -1.94497 0.00058 0.00315 0.00904 0.01217 -1.93280 D2 -0.01018 -0.00019 -0.00103 0.00585 0.00481 -0.00537 D3 1.90546 0.00005 -0.00347 0.00968 0.00619 1.91166 D4 0.01007 0.00020 0.00104 -0.00573 -0.00471 0.00536 D5 1.95081 -0.00086 -0.00096 -0.01245 -0.01338 1.93743 D6 -1.91154 0.00023 0.00097 -0.00576 -0.00480 -1.91635 D7 -1.94010 -0.00017 0.00269 -0.00853 -0.00584 -1.94594 D8 1.95925 0.00035 -0.00071 -0.00291 -0.00363 1.95562 D9 0.01024 0.00020 0.00104 -0.00587 -0.00483 0.00541 D10 -0.01012 -0.00020 -0.00105 0.00576 0.00473 -0.00540 D11 1.94384 -0.00001 -0.00069 0.00585 0.00517 1.94901 D12 -1.96227 -0.00018 -0.00133 0.00527 0.00395 -1.95832 Item Value Threshold Converged? Maximum Force 0.003138 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.045893 0.001800 NO RMS Displacement 0.014106 0.001200 NO Predicted change in Energy=-1.551796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.248380 0.531144 -0.191333 2 13 0 1.897782 -0.205126 -0.232846 3 17 0 0.293755 0.074857 -1.837001 4 17 0 3.306357 1.339832 -0.340130 5 17 0 2.489319 -2.211632 -0.146373 6 35 0 -2.718135 -1.140573 -0.066425 7 17 0 0.376346 0.234006 1.419799 8 35 0 -1.781830 2.695606 -0.277519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.231433 0.000000 3 Cl 2.301000 2.285740 0.000000 4 Cl 4.628363 2.093439 3.593961 0.000000 5 Cl 4.636296 2.093671 3.592598 3.649381 0.000000 6 Br 2.229444 4.712690 3.699147 6.520876 5.317061 7 Cl 2.307331 2.288852 3.261732 3.592376 3.591475 8 Br 2.230895 4.685700 3.688950 5.266088 6.506988 6 7 8 6 Br 0.000000 7 Cl 3.697857 0.000000 8 Br 3.954428 3.687559 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.036024 -0.001232 -0.004995 2 13 0 2.195395 -0.010417 -0.002414 3 17 0 0.591797 -0.012173 -1.631242 4 17 0 3.221353 1.814379 0.001454 5 17 0 3.222202 -1.835002 0.001248 6 35 0 -2.093293 -1.964028 0.001009 7 17 0 0.591504 -0.011902 1.630490 8 35 0 -2.041803 1.990065 0.000795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4878841 0.2858514 0.2078205 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1691.7376626727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000001 0.000014 -0.003541 Ang= -0.41 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=118699583. 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) = -7469.53790086 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0053 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 -0.000480972 0.000756682 0.000844450 2 13 -0.000594524 0.000110841 0.000745795 3 17 0.000171198 -0.000261414 -0.001435870 4 17 0.000386699 0.000158331 -0.000134227 5 17 0.000285943 -0.000294088 -0.000104877 6 35 0.000063285 -0.000419988 -0.000105440 7 17 0.000111064 -0.000155296 0.000323285 8 35 0.000057307 0.000104932 -0.000133116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435870 RMS 0.000471464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868452 RMS 0.000327989 Search for a local minimum. Step number 4 out of a maximum of 44 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= -1.58D-04 DEPred=-1.55D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 9.7376D-01 1.8607D-01 Trust test= 1.02D+00 RLast= 6.20D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.07169 0.10342 0.11096 0.12749 Eigenvalues --- 0.13395 0.13456 0.13563 0.13743 0.13863 Eigenvalues --- 0.15014 0.15238 0.16253 0.16861 0.17856 Eigenvalues --- 0.25106 0.25483 0.25512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.19911712D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08243 -0.08243 Iteration 1 RMS(Cart)= 0.00450133 RMS(Int)= 0.00001094 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34826 0.00087 0.00067 0.00608 0.00675 4.35501 R2 4.21304 0.00027 -0.00030 0.00229 0.00198 4.21502 R3 4.36022 0.00017 -0.00270 0.00164 -0.00105 4.35917 R4 4.21578 0.00009 0.00088 -0.00123 -0.00035 4.21543 R5 4.31942 0.00056 0.00027 0.00360 0.00387 4.32329 R6 3.95603 0.00038 0.00016 0.00151 0.00167 3.95769 R7 3.95646 0.00036 0.00014 0.00141 0.00155 3.95801 R8 4.32530 0.00002 -0.00335 -0.00010 -0.00345 4.32185 A1 1.91050 -0.00059 -0.00057 -0.00384 -0.00441 1.90609 A2 1.57273 0.00036 -0.00013 0.00129 0.00116 1.57389 A3 1.90183 -0.00019 0.00003 -0.00089 -0.00087 1.90097 A4 1.90554 -0.00021 -0.00045 -0.00109 -0.00154 1.90400 A5 2.17978 0.00042 0.00070 0.00231 0.00301 2.18279 A6 1.89684 0.00019 0.00015 0.00191 0.00206 1.89890 A7 1.92390 -0.00011 -0.00002 -0.00095 -0.00097 1.92293 A8 1.92266 -0.00017 0.00001 -0.00066 -0.00065 1.92201 A9 1.58756 0.00047 0.00012 0.00229 0.00241 1.58997 A10 2.11681 -0.00035 -0.00012 -0.00248 -0.00260 2.11421 A11 1.92055 0.00022 0.00003 0.00148 0.00151 1.92206 A12 1.91968 0.00015 0.00005 0.00167 0.00171 1.92140 A13 1.56347 -0.00056 -0.00079 -0.00271 -0.00350 1.55997 A14 1.55939 -0.00027 0.00080 -0.00084 -0.00005 1.55934 D1 -1.93280 0.00008 0.00100 0.00279 0.00379 -1.92901 D2 -0.00537 -0.00009 0.00040 0.00160 0.00200 -0.00337 D3 1.91166 0.00022 0.00051 0.00399 0.00450 1.91616 D4 0.00536 0.00009 -0.00039 -0.00160 -0.00199 0.00337 D5 1.93743 -0.00043 -0.00110 -0.00536 -0.00646 1.93096 D6 -1.91635 0.00014 -0.00040 -0.00135 -0.00175 -1.91809 D7 -1.94594 -0.00033 -0.00048 -0.00397 -0.00445 -1.95039 D8 1.95562 0.00042 -0.00030 0.00099 0.00069 1.95631 D9 0.00541 0.00009 -0.00040 -0.00161 -0.00201 0.00340 D10 -0.00540 -0.00009 0.00039 0.00160 0.00200 -0.00340 D11 1.94901 0.00002 0.00043 0.00174 0.00217 1.95118 D12 -1.95832 -0.00012 0.00033 0.00113 0.00145 -1.95687 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.013254 0.001800 NO RMS Displacement 0.004507 0.001200 NO Predicted change in Energy=-1.210443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.248525 0.533717 -0.189038 2 13 0 1.895283 -0.204923 -0.230859 3 17 0 0.293673 0.078077 -1.839813 4 17 0 3.309651 1.335752 -0.340690 5 17 0 2.485386 -2.212810 -0.146829 6 35 0 -2.711121 -1.145889 -0.067216 7 17 0 0.376622 0.237268 1.420997 8 35 0 -1.785753 2.696923 -0.278379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229685 0.000000 3 Cl 2.304570 2.287789 0.000000 4 Cl 4.630684 2.094321 3.595169 0.000000 5 Cl 4.635438 2.094491 3.594156 3.648189 0.000000 6 Br 2.230494 4.704376 3.697159 6.517901 5.305501 7 Cl 2.306773 2.287026 3.265748 3.593448 3.592749 8 Br 2.230708 4.687536 3.690589 5.274449 6.508872 6 7 8 6 Br 0.000000 7 Cl 3.696223 0.000000 8 Br 3.958296 3.689669 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.037289 -0.000371 -0.002163 2 13 0 2.192390 -0.006536 -0.000436 3 17 0 0.590347 -0.007417 -1.633664 4 17 0 3.221699 1.817389 0.000750 5 17 0 3.221444 -1.830801 0.000522 6 35 0 -2.082206 -1.970965 0.000633 7 17 0 0.590714 -0.007313 1.632084 8 35 0 -2.050016 1.987199 0.000482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4871561 0.2860150 0.2078529 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1691.4304086710 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000010 -0.000022 -0.001153 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53791810 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0053 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 -0.000489894 0.000320799 0.000248047 2 13 -0.000216079 -0.000000498 0.000106919 3 17 0.000139853 -0.000147017 -0.000580587 4 17 0.000162365 0.000027691 -0.000049869 5 17 0.000142000 -0.000075572 -0.000040973 6 35 0.000183454 -0.000103497 -0.000046108 7 17 0.000029617 -0.000070352 0.000412537 8 35 0.000048683 0.000048445 -0.000049964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580587 RMS 0.000216766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400063 RMS 0.000162813 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.72D-05 DEPred=-1.21D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 9.7376D-01 4.9645D-02 Trust test= 1.42D+00 RLast= 1.65D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.06274 0.09664 0.10822 0.11454 Eigenvalues --- 0.13090 0.13436 0.13571 0.13780 0.13937 Eigenvalues --- 0.14593 0.15345 0.16114 0.16661 0.17625 Eigenvalues --- 0.23984 0.25489 0.25520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.04768090D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83274 -0.89454 0.06180 Iteration 1 RMS(Cart)= 0.00469580 RMS(Int)= 0.00001164 Iteration 2 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35501 0.00040 0.00512 0.00088 0.00599 4.36100 R2 4.21502 -0.00004 0.00188 -0.00255 -0.00067 4.21435 R3 4.35917 0.00023 0.00114 0.00098 0.00212 4.36129 R4 4.21543 0.00004 -0.00095 0.00076 -0.00019 4.21524 R5 4.32329 0.00017 0.00302 -0.00064 0.00238 4.32567 R6 3.95769 0.00013 0.00127 -0.00013 0.00114 3.95883 R7 3.95801 0.00011 0.00118 -0.00022 0.00097 3.95898 R8 4.32185 0.00020 -0.00036 0.00098 0.00062 4.32247 A1 1.90609 -0.00031 -0.00324 -0.00097 -0.00422 1.90187 A2 1.57389 0.00017 0.00106 -0.00005 0.00101 1.57490 A3 1.90097 -0.00007 -0.00075 0.00035 -0.00040 1.90057 A4 1.90400 -0.00017 -0.00095 -0.00120 -0.00215 1.90186 A5 2.18279 0.00027 0.00198 0.00133 0.00330 2.18609 A6 1.89890 0.00007 0.00160 0.00009 0.00170 1.90060 A7 1.92293 -0.00002 -0.00080 0.00015 -0.00065 1.92228 A8 1.92201 -0.00005 -0.00055 0.00039 -0.00017 1.92184 A9 1.58997 0.00023 0.00191 0.00031 0.00222 1.59219 A10 2.11421 -0.00020 -0.00207 -0.00067 -0.00275 2.11146 A11 1.92206 0.00010 0.00123 -0.00004 0.00120 1.92326 A12 1.92140 0.00007 0.00139 0.00014 0.00153 1.92292 A13 1.55997 -0.00021 -0.00232 0.00007 -0.00225 1.55772 A14 1.55934 -0.00018 -0.00064 -0.00032 -0.00097 1.55838 D1 -1.92901 0.00011 0.00241 0.00214 0.00455 -1.92446 D2 -0.00337 -0.00005 0.00136 0.00071 0.00208 -0.00129 D3 1.91616 0.00008 0.00336 0.00084 0.00420 1.92036 D4 0.00337 0.00005 -0.00136 -0.00072 -0.00208 0.00129 D5 1.93096 -0.00024 -0.00456 -0.00193 -0.00649 1.92448 D6 -1.91809 0.00005 -0.00116 -0.00108 -0.00224 -1.92034 D7 -1.95039 -0.00015 -0.00334 -0.00083 -0.00417 -1.95456 D8 1.95631 0.00021 0.00080 -0.00038 0.00042 1.95673 D9 0.00340 0.00005 -0.00138 -0.00072 -0.00210 0.00130 D10 -0.00340 -0.00005 0.00137 0.00072 0.00209 -0.00130 D11 1.95118 0.00003 0.00149 0.00100 0.00249 1.95367 D12 -1.95687 -0.00010 0.00096 0.00016 0.00112 -1.95575 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.014870 0.001800 NO RMS Displacement 0.004699 0.001200 NO Predicted change in Energy=-5.373518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.249423 0.536351 -0.187400 2 13 0 1.893155 -0.205053 -0.229576 3 17 0 0.293710 0.081262 -1.841882 4 17 0 3.313223 1.331038 -0.341534 5 17 0 2.481904 -2.213953 -0.147547 6 35 0 -2.703252 -1.150566 -0.068208 7 17 0 0.376487 0.240672 1.423616 8 35 0 -1.790589 2.698364 -0.279296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229126 0.000000 3 Cl 2.307742 2.289046 0.000000 4 Cl 4.633900 2.094924 3.595893 0.000000 5 Cl 4.635576 2.095002 3.595411 3.646325 0.000000 6 Br 2.230137 4.695423 3.693928 6.513911 5.293670 7 Cl 2.307896 2.287355 3.270434 3.595701 3.595346 8 Br 2.230607 4.690658 3.692586 5.284161 6.511714 6 7 8 6 Br 0.000000 7 Cl 3.694033 0.000000 8 Br 3.961284 3.692747 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.039279 -0.000266 -0.000043 2 13 0 2.189846 -0.001718 0.000889 3 17 0 0.589062 -0.002489 -1.635333 4 17 0 3.221452 1.821601 -0.000198 5 17 0 3.222166 -1.824724 -0.000339 6 35 0 -2.069275 -1.978301 0.000061 7 17 0 0.589426 -0.002490 1.635101 8 35 0 -2.060244 1.982973 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4865689 0.2861071 0.2078860 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1691.1320632416 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000006 0.000000 -0.001450 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53792402 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0053 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 -0.000124594 0.000172412 -0.000073131 2 13 -0.000050473 -0.000029077 -0.000177540 3 17 0.000087985 -0.000026720 0.000113657 4 17 -0.000008923 -0.000031201 0.000019428 5 17 0.000012042 0.000047520 0.000016461 6 35 0.000024047 -0.000090732 0.000014222 7 17 0.000004664 -0.000010078 0.000075653 8 35 0.000055251 -0.000032124 0.000011249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177540 RMS 0.000073615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125057 RMS 0.000047768 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.93D-06 DEPred=-5.37D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 9.7376D-01 4.6205D-02 Trust test= 1.10D+00 RLast= 1.54D-02 DXMaxT set to 5.79D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.05698 0.08342 0.10841 0.11523 Eigenvalues --- 0.13252 0.13444 0.13590 0.13815 0.13989 Eigenvalues --- 0.14918 0.15583 0.16311 0.16997 0.17963 Eigenvalues --- 0.24362 0.25489 0.25755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.05046358D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10360 -0.12450 0.01709 0.00381 Iteration 1 RMS(Cart)= 0.00117118 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36100 0.00000 0.00045 0.00017 0.00062 4.36162 R2 4.21435 0.00005 -0.00010 0.00058 0.00048 4.21483 R3 4.36129 0.00005 0.00037 0.00018 0.00055 4.36184 R4 4.21524 -0.00004 -0.00005 -0.00028 -0.00033 4.21490 R5 4.32567 -0.00012 0.00015 -0.00078 -0.00063 4.32504 R6 3.95883 -0.00003 0.00008 -0.00009 -0.00001 3.95882 R7 3.95898 -0.00004 0.00006 -0.00013 -0.00007 3.95891 R8 4.32247 0.00005 0.00029 0.00004 0.00033 4.32281 A1 1.90187 -0.00005 -0.00032 -0.00037 -0.00069 1.90118 A2 1.57490 -0.00003 0.00009 -0.00023 -0.00014 1.57476 A3 1.90057 0.00001 -0.00002 0.00009 0.00007 1.90064 A4 1.90186 -0.00008 -0.00017 -0.00056 -0.00073 1.90113 A5 2.18609 0.00013 0.00025 0.00084 0.00108 2.18718 A6 1.90060 -0.00003 0.00013 -0.00012 0.00001 1.90061 A7 1.92228 0.00004 -0.00005 0.00018 0.00014 1.92242 A8 1.92184 0.00004 0.00000 0.00033 0.00032 1.92217 A9 1.59219 0.00000 0.00017 0.00003 0.00020 1.59239 A10 2.11146 -0.00004 -0.00022 -0.00024 -0.00046 2.11099 A11 1.92326 -0.00001 0.00009 -0.00017 -0.00008 1.92318 A12 1.92292 -0.00001 0.00012 -0.00005 0.00007 1.92299 A13 1.55772 0.00004 -0.00012 0.00019 0.00007 1.55779 A14 1.55838 -0.00001 -0.00014 0.00001 -0.00013 1.55825 D1 -1.92446 0.00009 0.00035 0.00126 0.00161 -1.92285 D2 -0.00129 -0.00001 0.00016 0.00053 0.00069 -0.00060 D3 1.92036 -0.00005 0.00032 0.00034 0.00066 1.92102 D4 0.00129 0.00001 -0.00016 -0.00053 -0.00069 0.00060 D5 1.92448 -0.00006 -0.00049 -0.00108 -0.00157 1.92291 D6 -1.92034 0.00002 -0.00018 -0.00053 -0.00071 -1.92105 D7 -1.95456 0.00002 -0.00032 -0.00040 -0.00072 -1.95527 D8 1.95673 0.00000 0.00004 -0.00053 -0.00049 1.95624 D9 0.00130 0.00001 -0.00016 -0.00054 -0.00069 0.00061 D10 -0.00130 -0.00001 0.00016 0.00054 0.00069 -0.00061 D11 1.95367 0.00003 0.00019 0.00072 0.00091 1.95458 D12 -1.95575 -0.00005 0.00007 0.00018 0.00025 -1.95550 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003437 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-2.964569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.249776 0.537006 -0.187430 2 13 0 1.892750 -0.205106 -0.229789 3 17 0 0.293864 0.082257 -1.841992 4 17 0 3.314077 1.329833 -0.341479 5 17 0 2.480791 -2.214161 -0.147444 6 35 0 -2.701433 -1.152111 -0.068170 7 17 0 0.376484 0.241705 1.423720 8 35 0 -1.791541 2.698691 -0.279244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229241 0.000000 3 Cl 2.308072 2.288715 0.000000 4 Cl 4.634766 2.094918 3.595785 0.000000 5 Cl 4.635477 2.094964 3.595509 3.645807 0.000000 6 Br 2.230392 4.693555 3.693496 6.513149 5.290528 7 Cl 2.308187 2.287530 3.270646 3.595748 3.595545 8 Br 2.230430 4.691320 3.692806 5.286301 6.512013 6 7 8 6 Br 0.000000 7 Cl 3.693512 0.000000 8 Br 3.962465 3.692857 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.039917 -0.000028 -0.000076 2 13 0 2.189323 -0.000807 0.000684 3 17 0 0.588865 -0.001117 -1.635393 4 17 0 3.221643 1.822102 -0.000151 5 17 0 3.221756 -1.823705 -0.000235 6 35 0 -2.066459 -1.980144 0.000033 7 17 0 0.589017 -0.001120 1.635252 8 35 0 -2.062229 1.982319 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4864148 0.2861636 0.2078919 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1691.1075352880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000007 -0.000279 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53792447 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0053 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 -0.000083087 0.000038848 -0.000046064 2 13 -0.000030548 -0.000018960 -0.000126711 3 17 0.000048123 -0.000009648 0.000110232 4 17 -0.000007903 -0.000013288 0.000015196 5 17 0.000002698 0.000025805 0.000013830 6 35 0.000046253 -0.000007503 0.000005292 7 17 -0.000005310 -0.000002344 0.000021827 8 35 0.000029774 -0.000012910 0.000006398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126711 RMS 0.000044537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091777 RMS 0.000029198 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.46D-07 DEPred=-2.96D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 3.70D-03 DXMaxT set to 5.79D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.04713 0.07341 0.10914 0.11368 Eigenvalues --- 0.11917 0.13439 0.13605 0.13818 0.14159 Eigenvalues --- 0.14391 0.15411 0.15951 0.16364 0.17265 Eigenvalues --- 0.24273 0.25455 0.25506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.00262851D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.04944 -0.92513 -0.33276 0.22735 -0.01891 Iteration 1 RMS(Cart)= 0.00113000 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36162 -0.00002 0.00015 -0.00003 0.00012 4.36174 R2 4.21483 -0.00002 -0.00006 -0.00010 -0.00016 4.21467 R3 4.36184 0.00001 0.00044 -0.00010 0.00035 4.36219 R4 4.21490 -0.00002 -0.00010 -0.00019 -0.00029 4.21461 R5 4.32504 -0.00009 -0.00111 -0.00015 -0.00125 4.32379 R6 3.95882 -0.00002 -0.00018 0.00011 -0.00007 3.95876 R7 3.95891 -0.00002 -0.00025 0.00010 -0.00014 3.95876 R8 4.32281 0.00003 0.00038 0.00002 0.00040 4.32320 A1 1.90118 -0.00002 -0.00046 -0.00011 -0.00057 1.90061 A2 1.57476 -0.00003 -0.00029 -0.00002 -0.00032 1.57444 A3 1.90064 0.00000 0.00021 -0.00012 0.00009 1.90073 A4 1.90113 -0.00004 -0.00082 0.00007 -0.00074 1.90038 A5 2.18718 0.00007 0.00108 0.00008 0.00117 2.18835 A6 1.90061 -0.00002 -0.00017 0.00007 -0.00011 1.90050 A7 1.92242 0.00003 0.00026 0.00002 0.00028 1.92270 A8 1.92217 0.00003 0.00046 0.00005 0.00051 1.92268 A9 1.59239 -0.00002 0.00001 -0.00002 -0.00001 1.59238 A10 2.11099 -0.00001 -0.00032 0.00000 -0.00032 2.11068 A11 1.92318 -0.00002 -0.00024 -0.00004 -0.00028 1.92291 A12 1.92299 -0.00001 -0.00009 -0.00001 -0.00010 1.92289 A13 1.55779 0.00004 0.00034 0.00004 0.00038 1.55817 A14 1.55825 0.00001 -0.00006 0.00001 -0.00005 1.55820 D1 -1.92285 0.00005 0.00169 -0.00003 0.00166 -1.92119 D2 -0.00060 0.00000 0.00065 0.00003 0.00068 0.00008 D3 1.92102 -0.00003 0.00039 0.00007 0.00046 1.92148 D4 0.00060 0.00000 -0.00066 -0.00003 -0.00068 -0.00008 D5 1.92291 -0.00003 -0.00136 -0.00014 -0.00150 1.92141 D6 -1.92105 0.00001 -0.00075 0.00010 -0.00065 -1.92170 D7 -1.95527 0.00002 -0.00045 0.00002 -0.00043 -1.95571 D8 1.95624 -0.00001 -0.00067 -0.00004 -0.00071 1.95553 D9 0.00061 0.00000 -0.00066 -0.00003 -0.00069 -0.00008 D10 -0.00061 0.00000 0.00066 0.00003 0.00069 0.00008 D11 1.95458 0.00002 0.00091 0.00003 0.00094 1.95552 D12 -1.95550 -0.00003 0.00017 -0.00001 0.00016 -1.95534 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003708 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-1.879918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.250189 0.537558 -0.187558 2 13 0 1.892378 -0.205211 -0.230268 3 17 0 0.293976 0.083198 -1.841824 4 17 0 3.314748 1.328761 -0.341309 5 17 0 2.479675 -2.214375 -0.147213 6 35 0 -2.699471 -1.153469 -0.068084 7 17 0 0.376443 0.242656 1.423551 8 35 0 -1.792345 2.698997 -0.279123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229436 0.000000 3 Cl 2.308135 2.288052 0.000000 4 Cl 4.635547 2.094883 3.595557 0.000000 5 Cl 4.635369 2.094888 3.595528 3.645385 0.000000 6 Br 2.230306 4.691543 3.692727 6.512062 5.287281 7 Cl 2.308370 2.287741 3.270306 3.595551 3.595536 8 Br 2.230278 4.691908 3.692855 5.288082 6.512203 6 7 8 6 Br 0.000000 7 Cl 3.692613 0.000000 8 Br 3.963447 3.692744 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.040615 0.000024 -0.000240 2 13 0 2.188821 0.000150 0.000193 3 17 0 0.588614 0.000175 -1.635202 4 17 0 3.221515 1.822808 -0.000003 5 17 0 3.221400 -1.822577 -0.000015 6 35 0 -2.063480 -1.981898 0.000040 7 17 0 0.588563 0.000178 1.635104 8 35 0 -2.064184 1.981549 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4863143 0.2862496 0.2079122 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1691.1742892440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000007 -0.000297 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53792469 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0053 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 0.000001276 -0.000009952 0.000013326 2 13 -0.000009819 -0.000001159 -0.000021306 3 17 0.000008322 0.000001288 0.000011074 4 17 0.000005377 0.000007415 0.000001730 5 17 0.000002021 -0.000007518 0.000002700 6 35 -0.000000966 0.000000644 -0.000003519 7 17 -0.000006795 0.000004093 -0.000000259 8 35 0.000000585 0.000005188 -0.000003745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021306 RMS 0.000007349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013236 RMS 0.000004921 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.21D-07 DEPred=-1.88D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.76D-03 DXMaxT set to 5.79D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.04738 0.07094 0.09953 0.10945 Eigenvalues --- 0.11528 0.13433 0.13740 0.13819 0.14180 Eigenvalues --- 0.14254 0.15155 0.15796 0.16400 0.17272 Eigenvalues --- 0.23950 0.25480 0.25712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.20613084D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04449 -0.05883 0.01217 0.00015 0.00202 Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36174 0.00000 -0.00003 0.00002 -0.00001 4.36173 R2 4.21467 0.00000 -0.00002 0.00002 0.00000 4.21467 R3 4.36219 -0.00001 0.00001 -0.00004 -0.00003 4.36215 R4 4.21461 0.00001 -0.00001 0.00004 0.00003 4.21465 R5 4.32379 -0.00001 -0.00006 -0.00008 -0.00014 4.32366 R6 3.95876 0.00001 -0.00001 0.00004 0.00003 3.95879 R7 3.95876 0.00001 -0.00001 0.00003 0.00002 3.95879 R8 4.32320 0.00001 0.00002 0.00008 0.00010 4.32330 A1 1.90061 0.00000 0.00000 -0.00003 -0.00002 1.90059 A2 1.57444 0.00000 -0.00002 0.00000 -0.00002 1.57442 A3 1.90073 -0.00001 0.00001 -0.00006 -0.00006 1.90067 A4 1.90038 0.00001 -0.00001 0.00006 0.00005 1.90043 A5 2.18835 0.00000 0.00002 0.00001 0.00003 2.18837 A6 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A7 1.92270 0.00000 0.00001 0.00001 0.00003 1.92273 A8 1.92268 0.00000 0.00002 0.00003 0.00005 1.92272 A9 1.59238 0.00000 -0.00001 -0.00001 -0.00002 1.59236 A10 2.11068 0.00000 0.00000 0.00000 0.00001 2.11069 A11 1.92291 0.00000 -0.00002 -0.00002 -0.00004 1.92287 A12 1.92289 0.00000 -0.00001 -0.00002 -0.00003 1.92286 A13 1.55817 0.00000 0.00003 0.00002 0.00004 1.55821 A14 1.55820 0.00000 0.00000 0.00000 0.00000 1.55819 D1 -1.92119 -0.00001 0.00003 -0.00008 -0.00004 -1.92123 D2 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00007 D3 1.92148 0.00000 -0.00001 0.00000 -0.00001 1.92148 D4 -0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00007 D5 1.92141 0.00000 -0.00002 -0.00001 -0.00002 1.92138 D6 -1.92170 0.00001 -0.00001 0.00008 0.00007 -1.92163 D7 -1.95571 0.00000 0.00001 0.00004 0.00005 -1.95566 D8 1.95553 0.00000 -0.00003 0.00000 -0.00003 1.95551 D9 -0.00008 0.00000 -0.00001 0.00002 0.00000 -0.00007 D10 0.00008 0.00000 0.00001 -0.00002 0.00000 0.00007 D11 1.95552 0.00000 0.00002 -0.00001 0.00001 1.95554 D12 -1.95534 0.00000 0.00000 -0.00004 -0.00004 -1.95538 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-3.140125D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3081 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2303 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3084 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2303 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2881 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0949 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0949 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2877 -DE/DX = 0.0 ! ! A1 A(3,1,6) 108.8972 -DE/DX = 0.0 ! ! A2 A(3,1,7) 90.2088 -DE/DX = 0.0 ! ! A3 A(3,1,8) 108.9038 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8839 -DE/DX = 0.0 ! ! A5 A(6,1,8) 125.383 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.8906 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.1627 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.1612 -DE/DX = 0.0 ! ! A9 A(3,2,7) 91.2368 -DE/DX = 0.0 ! ! A10 A(4,2,5) 120.933 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.1744 -DE/DX = 0.0 ! ! A12 A(5,2,7) 110.1735 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.2763 -DE/DX = 0.0 ! ! A14 A(1,7,2) 89.2781 -DE/DX = 0.0 ! ! D1 D(6,1,3,2) -110.076 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 0.0044 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 110.0928 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) -0.0044 -DE/DX = 0.0 ! ! D5 D(6,1,7,2) 110.0885 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) -110.1052 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -112.0539 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 112.0438 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -0.0045 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 0.0045 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) 112.0433 -DE/DX = 0.0 ! ! D12 D(5,2,7,1) -112.0327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.250189 0.537558 -0.187558 2 13 0 1.892378 -0.205211 -0.230268 3 17 0 0.293976 0.083198 -1.841824 4 17 0 3.314748 1.328761 -0.341309 5 17 0 2.479675 -2.214375 -0.147213 6 35 0 -2.699471 -1.153469 -0.068084 7 17 0 0.376443 0.242656 1.423551 8 35 0 -1.792345 2.698997 -0.279123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229436 0.000000 3 Cl 2.308135 2.288052 0.000000 4 Cl 4.635547 2.094883 3.595557 0.000000 5 Cl 4.635369 2.094888 3.595528 3.645385 0.000000 6 Br 2.230306 4.691543 3.692727 6.512062 5.287281 7 Cl 2.308370 2.287741 3.270306 3.595551 3.595536 8 Br 2.230278 4.691908 3.692855 5.288082 6.512203 6 7 8 6 Br 0.000000 7 Cl 3.692613 0.000000 8 Br 3.963447 3.692744 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.040615 0.000024 -0.000240 2 13 0 2.188821 0.000150 0.000193 3 17 0 0.588614 0.000175 -1.635202 4 17 0 3.221515 1.822808 -0.000003 5 17 0 3.221400 -1.822577 -0.000015 6 35 0 -2.063480 -1.981898 0.000040 7 17 0 0.588563 0.000178 1.635104 8 35 0 -2.064184 1.981549 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4863143 0.2862496 0.2079122 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (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 -- -482.92917-482.92904-101.60361-101.60361-101.54992 Alpha occ. eigenvalues -- -101.54992 -61.89216 -61.89096 -56.40839 -56.40837 Alpha occ. eigenvalues -- -56.40669 -56.40662 -56.40647 -56.40637 -56.17102 Alpha occ. eigenvalues -- -56.16746 -9.52400 -9.52398 -9.46855 -9.46854 Alpha occ. eigenvalues -- -8.60099 -8.60062 -7.28274 -7.28271 -7.28199 Alpha occ. eigenvalues -- -7.28198 -7.27849 -7.27846 -7.22893 -7.22891 Alpha occ. eigenvalues -- -7.22432 -7.22429 -7.22410 -7.22408 -6.54980 Alpha occ. eigenvalues -- -6.54979 -6.54316 -6.54314 -6.54294 -6.54292 Alpha occ. eigenvalues -- -4.24848 -4.24545 -2.80296 -2.80225 -2.80035 Alpha occ. eigenvalues -- -2.80006 -2.79916 -2.79731 -2.66627 -2.66625 Alpha occ. eigenvalues -- -2.66429 -2.66428 -2.66412 -2.66411 -2.65881 Alpha occ. eigenvalues -- -2.65881 -2.65880 -2.65880 -0.90304 -0.88050 Alpha occ. eigenvalues -- -0.83444 -0.82518 -0.78795 -0.77916 -0.50508 Alpha occ. eigenvalues -- -0.50189 -0.45665 -0.42788 -0.42547 -0.40654 Alpha occ. eigenvalues -- -0.40001 -0.39476 -0.39255 -0.36813 -0.35298 Alpha occ. eigenvalues -- -0.35143 -0.34096 -0.33424 -0.33011 -0.32779 Alpha occ. eigenvalues -- -0.31878 -0.31368 Alpha virt. eigenvalues -- -0.05376 -0.03614 -0.02619 0.01317 0.02681 Alpha virt. eigenvalues -- 0.03305 0.03659 0.05730 0.08145 0.11850 Alpha virt. eigenvalues -- 0.13224 0.14405 0.14962 0.17248 0.17920 Alpha virt. eigenvalues -- 0.19212 0.26745 0.26784 0.30570 0.31159 Alpha virt. eigenvalues -- 0.32946 0.33215 0.34260 0.36095 0.37845 Alpha virt. eigenvalues -- 0.37885 0.40120 0.41122 0.41732 0.42527 Alpha virt. eigenvalues -- 0.44345 0.44536 0.45323 0.46824 0.47172 Alpha virt. eigenvalues -- 0.47454 0.47996 0.50516 0.51021 0.52881 Alpha virt. eigenvalues -- 0.54546 0.54831 0.55083 0.56102 0.57698 Alpha virt. eigenvalues -- 0.58090 0.59787 0.62122 0.63486 0.64046 Alpha virt. eigenvalues -- 0.64908 0.65088 0.65493 0.66861 0.66886 Alpha virt. eigenvalues -- 0.67397 0.73681 0.80303 0.82056 0.82764 Alpha virt. eigenvalues -- 0.83026 0.85657 0.85749 0.86333 0.86358 Alpha virt. eigenvalues -- 0.86892 0.90687 0.91862 0.93442 0.94843 Alpha virt. eigenvalues -- 0.96717 0.98632 1.01724 1.03175 1.06472 Alpha virt. eigenvalues -- 1.09639 1.12036 1.15296 1.24859 1.28258 Alpha virt. eigenvalues -- 1.66965 1.74267 2.03074 2.06325 4.20705 Alpha virt. eigenvalues -- 4.24054 4.26606 4.28335 8.73177 8.80282 Alpha virt. eigenvalues -- 75.69970 76.99715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.282704 -0.032896 0.189093 -0.003862 -0.003863 0.461635 2 Al -0.032896 11.262142 0.205120 0.417919 0.417920 -0.003738 3 Cl 0.189093 0.205120 16.892504 -0.018483 -0.018484 -0.020714 4 Cl -0.003862 0.417919 -0.018483 16.836003 -0.017873 -0.000003 5 Cl -0.003863 0.417920 -0.018484 -0.017873 16.836009 -0.000015 6 Br 0.461635 -0.003738 -0.020714 -0.000003 -0.000015 34.738766 7 Cl 0.188974 0.205249 -0.048594 -0.018484 -0.018484 -0.020717 8 Br 0.461639 -0.003738 -0.020707 -0.000015 -0.000003 -0.015822 7 8 1 Al 0.188974 0.461639 2 Al 0.205249 -0.003738 3 Cl -0.048594 -0.020707 4 Cl -0.018484 -0.000015 5 Cl -0.018484 -0.000003 6 Br -0.020717 -0.015822 7 Cl 16.892464 -0.020709 8 Br -0.020709 34.738721 Mulliken charges: 1 1 Al 0.456575 2 Al 0.532023 3 Cl -0.159734 4 Cl -0.195203 5 Cl -0.195206 6 Br -0.139391 7 Cl -0.159699 8 Br -0.139366 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.456575 2 Al 0.532023 3 Cl -0.159734 4 Cl -0.195203 5 Cl -0.195206 6 Br -0.139391 7 Cl -0.159699 8 Br -0.139366 Electronic spatial extent (au): = 4606.9611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9820 Y= 0.0006 Z= 0.0001 Tot= 0.9820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.4853 YY= -117.2345 ZZ= -108.9338 XY= -0.0008 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9341 YY= -1.6833 ZZ= 6.6174 XY= -0.0008 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -131.4246 YYY= -0.0113 ZZZ= 0.0030 XYY= -49.3294 XXY= -0.0014 XXZ= 0.0034 XZZ= -33.1124 YZZ= -0.0026 YYZ= 0.0021 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3249.9837 YYYY= -1464.6185 ZZZZ= -524.2968 XXXY= -0.0367 XXXZ= -0.0012 YYYX= -0.0260 YYYZ= -0.0004 ZZZX= -0.0035 ZZZY= -0.0003 XXYY= -788.4029 XXZZ= -596.8557 YYZZ= -343.6216 XXYZ= -0.0002 YYXZ= -0.0100 ZZXY= -0.0058 N-N= 1.691174289244D+03 E-N=-2.117847242856D+04 KE= 7.430270184068D+03 1|1| IMPERIAL COLLEGE-SKCH-232A-004|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M Z5717|15-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity int egral=grid=ultrafine||isomer d trial 0||0,1|Al,-1.250189186,0.53755765 86,-0.1875580465|Al,1.8923779884,-0.2052108956,-0.2302678317|Cl,0.2939 764949,0.0831978385,-1.8418239112|Cl,3.31474779,1.3287612493,-0.341308 8433|Cl,2.4796752934,-2.2143745155,-0.1472131859|Br,-2.6994713843,-1.1 534694256,-0.0680836729|Cl,0.3764432978,0.2426556275,1.4235506572|Br,- 1.7923454442,2.6989970328,-0.2791232158||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-7469.5379247|RMSD=7.428e-009|RMSF=7.349e-006|Dipole=-0.37588 97,0.089095,0.0052028|Quadrupole=-3.5363327,-1.3644913,4.900824,0.5481 901,0.1882741,0.292672|PG=C01 [X(Al2Br2Cl4)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 3 minutes 43.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:40:22 2019. 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.chk" ---------------- isomer d trial 0 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.250189186,0.5375576586,-0.1875580465 Al,0,1.8923779884,-0.2052108956,-0.2302678317 Cl,0,0.2939764949,0.0831978385,-1.8418239112 Cl,0,3.31474779,1.3287612493,-0.3413088433 Cl,0,2.4796752934,-2.2143745155,-0.1472131859 Br,0,-2.6994713843,-1.1534694256,-0.0680836729 Cl,0,0.3764432978,0.2426556275,1.4235506572 Br,0,-1.7923454442,2.6989970328,-0.2791232158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3081 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2303 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3084 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2303 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2881 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.0949 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.0949 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.2877 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 108.8972 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 90.2088 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 108.9038 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.8839 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 125.383 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.8906 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 110.1627 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 110.1612 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 91.2368 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 120.933 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 110.1744 calculate D2E/DX2 analytically ! ! A12 A(5,2,7) 110.1735 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 89.2763 calculate D2E/DX2 analytically ! ! A14 A(1,7,2) 89.2781 calculate D2E/DX2 analytically ! ! D1 D(6,1,3,2) -110.076 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,2) 0.0044 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,2) 110.0928 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,2) -0.0044 calculate D2E/DX2 analytically ! ! D5 D(6,1,7,2) 110.0885 calculate D2E/DX2 analytically ! ! D6 D(8,1,7,2) -110.1052 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -112.0539 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,1) 112.0438 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,1) -0.0045 calculate D2E/DX2 analytically ! ! D10 D(3,2,7,1) 0.0045 calculate D2E/DX2 analytically ! ! D11 D(4,2,7,1) 112.0433 calculate D2E/DX2 analytically ! ! D12 D(5,2,7,1) -112.0327 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.250189 0.537558 -0.187558 2 13 0 1.892378 -0.205211 -0.230268 3 17 0 0.293976 0.083198 -1.841824 4 17 0 3.314748 1.328761 -0.341309 5 17 0 2.479675 -2.214375 -0.147213 6 35 0 -2.699471 -1.153469 -0.068084 7 17 0 0.376443 0.242656 1.423551 8 35 0 -1.792345 2.698997 -0.279123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229436 0.000000 3 Cl 2.308135 2.288052 0.000000 4 Cl 4.635547 2.094883 3.595557 0.000000 5 Cl 4.635369 2.094888 3.595528 3.645385 0.000000 6 Br 2.230306 4.691543 3.692727 6.512062 5.287281 7 Cl 2.308370 2.287741 3.270306 3.595551 3.595536 8 Br 2.230278 4.691908 3.692855 5.288082 6.512203 6 7 8 6 Br 0.000000 7 Cl 3.692613 0.000000 8 Br 3.963447 3.692744 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 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 -1.040615 0.000024 -0.000240 2 13 0 2.188821 0.000150 0.000193 3 17 0 0.588614 0.000175 -1.635202 4 17 0 3.221515 1.822808 -0.000003 5 17 0 3.221400 -1.822577 -0.000015 6 35 0 -2.063480 -1.981898 0.000040 7 17 0 0.588563 0.000178 1.635104 8 35 0 -2.064184 1.981549 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4863143 0.2862496 0.2079122 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1691.1742892440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mz5717\Desktop\Summer_Inorganic\Project\mz5717_isomer_d.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=118699583. 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) = -7469.53792469 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14174604D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=118591359. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.12D+02 4.54D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.16D+01 7.31D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 3.39D-01 1.22D-01. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.22D-02 2.04D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 2.53D-05 1.02D-03. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 6.11D-08 4.64D-05. 13 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 1.30D-10 2.14D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 1.88D-13 7.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 110.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (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 -- -482.92917-482.92904-101.60361-101.60361-101.54992 Alpha occ. eigenvalues -- -101.54992 -61.89216 -61.89096 -56.40839 -56.40837 Alpha occ. eigenvalues -- -56.40669 -56.40662 -56.40647 -56.40637 -56.17102 Alpha occ. eigenvalues -- -56.16746 -9.52400 -9.52398 -9.46855 -9.46854 Alpha occ. eigenvalues -- -8.60099 -8.60061 -7.28274 -7.28271 -7.28199 Alpha occ. eigenvalues -- -7.28198 -7.27849 -7.27846 -7.22893 -7.22891 Alpha occ. eigenvalues -- -7.22432 -7.22429 -7.22410 -7.22408 -6.54980 Alpha occ. eigenvalues -- -6.54979 -6.54316 -6.54314 -6.54294 -6.54292 Alpha occ. eigenvalues -- -4.24848 -4.24545 -2.80296 -2.80225 -2.80035 Alpha occ. eigenvalues -- -2.80006 -2.79916 -2.79731 -2.66627 -2.66625 Alpha occ. eigenvalues -- -2.66429 -2.66428 -2.66412 -2.66411 -2.65881 Alpha occ. eigenvalues -- -2.65881 -2.65880 -2.65880 -0.90304 -0.88050 Alpha occ. eigenvalues -- -0.83444 -0.82518 -0.78795 -0.77916 -0.50508 Alpha occ. eigenvalues -- -0.50189 -0.45665 -0.42788 -0.42547 -0.40654 Alpha occ. eigenvalues -- -0.40001 -0.39476 -0.39255 -0.36813 -0.35298 Alpha occ. eigenvalues -- -0.35143 -0.34096 -0.33424 -0.33011 -0.32779 Alpha occ. eigenvalues -- -0.31878 -0.31368 Alpha virt. eigenvalues -- -0.05376 -0.03614 -0.02619 0.01317 0.02681 Alpha virt. eigenvalues -- 0.03305 0.03659 0.05730 0.08145 0.11850 Alpha virt. eigenvalues -- 0.13224 0.14405 0.14962 0.17248 0.17920 Alpha virt. eigenvalues -- 0.19212 0.26745 0.26784 0.30570 0.31159 Alpha virt. eigenvalues -- 0.32946 0.33215 0.34260 0.36095 0.37845 Alpha virt. eigenvalues -- 0.37885 0.40120 0.41122 0.41732 0.42527 Alpha virt. eigenvalues -- 0.44345 0.44536 0.45323 0.46824 0.47172 Alpha virt. eigenvalues -- 0.47454 0.47996 0.50516 0.51021 0.52881 Alpha virt. eigenvalues -- 0.54546 0.54831 0.55083 0.56102 0.57698 Alpha virt. eigenvalues -- 0.58090 0.59787 0.62122 0.63486 0.64046 Alpha virt. eigenvalues -- 0.64908 0.65088 0.65493 0.66861 0.66886 Alpha virt. eigenvalues -- 0.67397 0.73681 0.80303 0.82056 0.82764 Alpha virt. eigenvalues -- 0.83026 0.85657 0.85749 0.86333 0.86358 Alpha virt. eigenvalues -- 0.86892 0.90687 0.91862 0.93442 0.94843 Alpha virt. eigenvalues -- 0.96717 0.98632 1.01724 1.03175 1.06472 Alpha virt. eigenvalues -- 1.09639 1.12036 1.15296 1.24859 1.28258 Alpha virt. eigenvalues -- 1.66965 1.74267 2.03074 2.06325 4.20705 Alpha virt. eigenvalues -- 4.24054 4.26606 4.28335 8.73177 8.80282 Alpha virt. eigenvalues -- 75.69970 76.99715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.282704 -0.032896 0.189093 -0.003862 -0.003863 0.461635 2 Al -0.032896 11.262142 0.205120 0.417919 0.417920 -0.003738 3 Cl 0.189093 0.205120 16.892504 -0.018483 -0.018484 -0.020714 4 Cl -0.003862 0.417919 -0.018483 16.836002 -0.017873 -0.000003 5 Cl -0.003863 0.417920 -0.018484 -0.017873 16.836008 -0.000015 6 Br 0.461635 -0.003738 -0.020714 -0.000003 -0.000015 34.738766 7 Cl 0.188974 0.205249 -0.048594 -0.018484 -0.018484 -0.020717 8 Br 0.461639 -0.003738 -0.020707 -0.000015 -0.000003 -0.015822 7 8 1 Al 0.188974 0.461639 2 Al 0.205249 -0.003738 3 Cl -0.048594 -0.020707 4 Cl -0.018484 -0.000015 5 Cl -0.018484 -0.000003 6 Br -0.020717 -0.015822 7 Cl 16.892464 -0.020709 8 Br -0.020709 34.738721 Mulliken charges: 1 1 Al 0.456574 2 Al 0.532023 3 Cl -0.159734 4 Cl -0.195202 5 Cl -0.195206 6 Br -0.139390 7 Cl -0.159699 8 Br -0.139365 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.456574 2 Al 0.532023 3 Cl -0.159734 4 Cl -0.195202 5 Cl -0.195206 6 Br -0.139390 7 Cl -0.159699 8 Br -0.139365 APT charges: 1 1 Al 1.719177 2 Al 1.825225 3 Cl -0.707230 4 Cl -0.576256 5 Cl -0.576250 6 Br -0.488726 7 Cl -0.707221 8 Br -0.488718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.719177 2 Al 1.825225 3 Cl -0.707230 4 Cl -0.576256 5 Cl -0.576250 6 Br -0.488726 7 Cl -0.707221 8 Br -0.488718 Electronic spatial extent (au): = 4606.9610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9820 Y= 0.0006 Z= 0.0001 Tot= 0.9820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.4853 YY= -117.2344 ZZ= -108.9338 XY= -0.0008 XZ= 0.0019 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9341 YY= -1.6833 ZZ= 6.6174 XY= -0.0008 XZ= 0.0019 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -131.4246 YYY= -0.0113 ZZZ= 0.0030 XYY= -49.3294 XXY= -0.0014 XXZ= 0.0034 XZZ= -33.1124 YZZ= -0.0026 YYZ= 0.0021 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3249.9834 YYYY= -1464.6183 ZZZZ= -524.2968 XXXY= -0.0367 XXXZ= -0.0011 YYYX= -0.0260 YYYZ= -0.0004 ZZZX= -0.0035 ZZZY= -0.0003 XXYY= -788.4027 XXZZ= -596.8557 YYZZ= -343.6216 XXYZ= -0.0002 YYXZ= -0.0100 ZZXY= -0.0058 N-N= 1.691174289244D+03 E-N=-2.117847242741D+04 KE= 7.430270181336D+03 Exact polarizability: 123.465 -0.002 122.386 -0.002 0.000 87.074 Approx polarizability: 161.765 -0.005 186.012 -0.006 0.000 136.349 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 --- -0.0083 -0.0073 0.0107 0.8196 1.4180 1.6409 Low frequencies --- 13.4390 54.4089 73.7274 Diagonal vibrational polarizability: 90.2976304 82.5508032 34.0473888 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 -- 13.4389 54.4089 73.7274 Red. masses -- 43.6243 43.2392 49.4756 Frc consts -- 0.0046 0.0754 0.1585 IR Inten -- 0.3407 0.0000 0.1845 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.12 0.00 0.00 0.00 0.00 0.06 0.00 0.00 2 13 0.00 0.03 0.00 0.00 0.00 0.00 0.31 0.00 0.00 3 17 0.00 -0.34 0.00 0.00 0.15 0.00 0.19 0.00 0.08 4 17 -0.44 0.28 0.00 0.00 0.00 0.62 0.48 -0.09 0.00 5 17 0.44 0.28 0.00 0.00 0.00 -0.62 0.48 0.09 0.00 6 35 -0.31 0.04 0.00 0.00 0.00 0.31 -0.36 0.22 0.00 7 17 0.00 -0.34 0.00 0.00 -0.15 0.00 0.19 0.00 -0.08 8 35 0.31 0.04 0.00 0.00 0.00 -0.31 -0.36 -0.22 0.00 4 5 6 A A A Frequencies -- 98.1598 116.7440 119.9708 Red. masses -- 43.6131 36.1791 36.0411 Frc consts -- 0.2476 0.2905 0.3056 IR Inten -- 0.0373 0.0000 5.9260 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.48 2 13 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.22 3 17 0.00 -0.22 0.00 0.00 0.64 0.00 -0.12 0.00 0.47 4 17 -0.41 -0.18 0.00 0.00 0.00 -0.28 0.00 0.00 -0.30 5 17 0.41 -0.18 0.00 0.00 0.00 0.28 0.00 0.00 -0.30 6 35 0.29 0.19 0.00 0.00 0.00 0.12 0.00 0.00 -0.19 7 17 0.00 -0.22 0.00 0.00 -0.64 0.00 0.12 0.00 0.47 8 35 -0.29 0.19 0.00 0.00 0.00 -0.12 0.00 0.00 -0.19 7 8 9 A A A Frequencies -- 123.6303 163.1595 167.1110 Red. masses -- 40.0521 31.2676 35.5051 Frc consts -- 0.3607 0.4904 0.5842 IR Inten -- 10.5649 1.0709 6.9072 Atom AN X Y Z X Y Z X Y Z 1 13 0.38 0.00 0.00 0.00 0.00 -0.49 0.00 -0.09 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.54 0.00 -0.34 0.00 3 17 0.27 0.00 -0.07 0.37 0.00 0.08 0.00 0.51 0.00 4 17 -0.41 0.31 0.00 0.00 0.00 -0.29 -0.36 -0.18 0.00 5 17 -0.41 -0.31 0.00 0.00 0.00 -0.29 0.36 -0.18 0.00 6 35 -0.03 0.27 0.00 0.00 0.00 0.08 -0.11 -0.08 0.00 7 17 0.27 0.00 0.07 -0.37 0.00 0.08 0.00 0.51 0.00 8 35 -0.03 -0.27 0.00 0.00 0.00 0.08 0.11 -0.08 0.00 10 11 12 A A A Frequencies -- 190.2068 263.9549 275.0113 Red. masses -- 40.6377 31.0302 39.2281 Frc consts -- 0.8662 1.2738 1.7480 IR Inten -- 1.0629 0.2723 17.0384 Atom AN X Y Z X Y Z X Y Z 1 13 0.26 0.00 0.00 0.00 0.00 0.53 0.12 0.00 0.00 2 13 -0.49 0.00 0.00 0.00 0.00 -0.46 -0.27 0.00 0.00 3 17 -0.20 0.00 -0.25 0.50 0.00 -0.02 0.42 0.00 -0.42 4 17 0.05 -0.38 0.00 0.00 0.00 -0.04 -0.08 -0.21 0.00 5 17 0.05 0.38 0.00 0.00 0.00 -0.04 -0.08 0.21 0.00 6 35 0.11 0.28 0.00 0.00 0.00 0.01 -0.13 -0.20 0.00 7 17 -0.20 0.00 0.25 -0.50 0.00 -0.02 0.42 0.00 0.42 8 35 0.11 -0.28 0.00 0.00 0.00 0.01 -0.13 0.20 0.00 13 14 15 A A A Frequencies -- 323.8058 413.1455 416.1420 Red. masses -- 34.4039 29.3246 30.3109 Frc consts -- 2.1253 2.9491 3.0927 IR Inten -- 34.1580 138.2296 276.5204 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 0.00 0.00 0.02 0.00 0.55 0.89 0.00 -0.01 2 13 -0.27 0.00 0.00 0.00 0.00 0.63 0.16 0.00 -0.02 3 17 0.28 0.00 0.49 -0.02 0.00 -0.37 -0.17 0.00 0.16 4 17 -0.18 -0.32 0.00 0.00 0.00 -0.04 -0.06 -0.12 0.00 5 17 -0.18 0.32 0.00 0.00 0.00 -0.04 -0.06 0.12 0.00 6 35 0.02 0.03 0.00 0.00 0.00 -0.02 -0.08 -0.13 0.00 7 17 0.28 0.00 -0.49 0.01 0.00 -0.38 -0.17 0.00 -0.14 8 35 0.02 -0.03 0.00 0.00 0.00 -0.02 -0.08 0.13 0.00 16 17 18 A A A Frequencies -- 503.8251 532.7926 609.5571 Red. masses -- 29.6117 30.2117 29.1080 Frc consts -- 4.4287 5.0529 6.3722 IR Inten -- 114.8605 124.4952 182.5088 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.00 0.00 0.00 0.97 0.00 0.00 0.06 0.00 2 13 0.79 0.00 0.00 0.00 -0.05 0.00 0.00 0.85 0.00 3 17 -0.05 0.00 -0.11 0.00 -0.02 0.00 0.00 -0.01 0.00 4 17 -0.20 -0.32 0.00 0.02 0.02 0.00 -0.17 -0.32 0.00 5 17 -0.20 0.32 0.00 -0.02 0.02 0.00 0.17 -0.32 0.00 6 35 0.02 0.03 0.00 -0.08 -0.16 0.00 0.00 -0.01 0.00 7 17 -0.05 0.00 0.12 0.00 -0.02 0.00 0.00 -0.01 0.00 8 35 0.02 -0.03 0.00 0.08 -0.16 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3711.059066304.782278680.30471 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) 0.02334 0.01374 0.00998 Rotational constants (GHZ): 0.48631 0.28625 0.20791 Zero-point vibrational energy 26669.5 (Joules/Mol) 6.37416 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.34 78.28 106.08 141.23 167.97 (Kelvin) 172.61 177.88 234.75 240.44 273.66 379.77 395.68 465.88 594.42 598.73 724.89 766.57 877.02 Zero-point correction= 0.010158 (Hartree/Particle) Thermal correction to Energy= 0.022634 Thermal correction to Enthalpy= 0.023579 Thermal correction to Gibbs Free Energy= -0.034024 Sum of electronic and zero-point Energies= -7469.527767 Sum of electronic and thermal Energies= -7469.515290 Sum of electronic and thermal Enthalpies= -7469.514346 Sum of electronic and thermal Free Energies= -7469.571948 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.203 36.656 121.234 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.673 Vibrational 12.426 30.694 44.094 Vibration 1 0.593 1.987 7.424 Vibration 2 0.596 1.976 4.650 Vibration 3 0.599 1.966 4.051 Vibration 4 0.604 1.950 3.491 Vibration 5 0.608 1.935 3.154 Vibration 6 0.609 1.933 3.101 Vibration 7 0.610 1.929 3.043 Vibration 8 0.623 1.888 2.513 Vibration 9 0.624 1.883 2.468 Vibration 10 0.634 1.853 2.226 Vibration 11 0.671 1.739 1.635 Vibration 12 0.677 1.720 1.565 Vibration 13 0.708 1.628 1.291 Vibration 14 0.777 1.442 0.916 Vibration 15 0.779 1.435 0.905 Vibration 16 0.859 1.242 0.649 Vibration 17 0.888 1.177 0.581 Vibration 18 0.969 1.012 0.434 Q Log10(Q) Ln(Q) Total Bot 0.446425D+16 15.649748 36.034877 Total V=0 0.209912D+21 20.322037 46.793218 Vib (Bot) 0.337585D+01 0.528383 1.216646 Vib (Bot) 1 0.154171D+02 1.188003 2.735478 Vib (Bot) 2 0.379774D+01 0.579525 1.334406 Vib (Bot) 3 0.279592D+01 0.446525 1.028162 Vib (Bot) 4 0.209149D+01 0.320456 0.737876 Vib (Bot) 5 0.175178D+01 0.243479 0.560632 Vib (Bot) 6 0.170340D+01 0.231318 0.532629 Vib (Bot) 7 0.165156D+01 0.217895 0.501722 Vib (Bot) 8 0.123785D+01 0.092669 0.213378 Vib (Bot) 9 0.120707D+01 0.081732 0.188195 Vib (Bot) 10 0.105215D+01 0.022076 0.050832 Vib (Bot) 11 0.734412D+00 -0.134060 -0.308685 Vib (Bot) 12 0.700932D+00 -0.154324 -0.355345 Vib (Bot) 13 0.579215D+00 -0.237160 -0.546082 Vib (Bot) 14 0.427222D+00 -0.369346 -0.850451 Vib (Bot) 15 0.423187D+00 -0.373468 -0.859942 Vib (Bot) 16 0.325102D+00 -0.487981 -1.123618 Vib (Bot) 17 0.299390D+00 -0.523763 -1.206009 Vib (Bot) 18 0.242553D+00 -0.615192 -1.416533 Vib (V=0) 0.158734D+06 5.200671 11.974987 Vib (V=0) 1 0.159252D+02 1.202086 2.767904 Vib (V=0) 2 0.433051D+01 0.636539 1.465686 Vib (V=0) 3 0.334028D+01 0.523783 1.206054 Vib (V=0) 4 0.265042D+01 0.423315 0.974720 Vib (V=0) 5 0.232174D+01 0.365813 0.842316 Vib (V=0) 6 0.227527D+01 0.357033 0.822099 Vib (V=0) 7 0.222559D+01 0.347445 0.800022 Vib (V=0) 8 0.183502D+01 0.263641 0.607055 Vib (V=0) 9 0.180653D+01 0.256845 0.591407 Vib (V=0) 10 0.166491D+01 0.221390 0.509770 Vib (V=0) 11 0.138846D+01 0.142533 0.328195 Vib (V=0) 12 0.136099D+01 0.133855 0.308213 Vib (V=0) 13 0.126517D+01 0.102150 0.235209 Vib (V=0) 14 0.115766D+01 0.063582 0.146402 Vib (V=0) 15 0.115505D+01 0.062600 0.144141 Vib (V=0) 16 0.109640D+01 0.039968 0.092031 Vib (V=0) 17 0.108278D+01 0.034541 0.079533 Vib (V=0) 18 0.105573D+01 0.023552 0.054229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.510150D+07 6.707698 15.445045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001249 -0.000009928 0.000013330 2 13 -0.000009766 -0.000001182 -0.000021299 3 17 0.000008319 0.000001286 0.000011022 4 17 0.000005378 0.000007423 0.000001728 5 17 0.000002016 -0.000007517 0.000002699 6 35 -0.000000986 0.000000609 -0.000003517 7 17 -0.000006794 0.000004095 -0.000000215 8 35 0.000000584 0.000005214 -0.000003747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021299 RMS 0.000007342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013197 RMS 0.000004920 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. ITU= 0 Eigenvalues --- 0.00123 0.03012 0.03527 0.03874 0.04639 Eigenvalues --- 0.04927 0.05858 0.06652 0.07374 0.07703 Eigenvalues --- 0.08632 0.09594 0.10279 0.12080 0.15419 Eigenvalues --- 0.16409 0.16912 0.17989 Angle between quadratic step and forces= 39.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018615 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36174 0.00000 0.00000 0.00020 0.00020 4.36194 R2 4.21467 0.00000 0.00000 -0.00001 -0.00001 4.21466 R3 4.36219 -0.00001 0.00000 -0.00025 -0.00025 4.36194 R4 4.21461 0.00001 0.00000 0.00004 0.00004 4.21466 R5 4.32379 -0.00001 0.00000 -0.00033 -0.00033 4.32346 R6 3.95876 0.00001 0.00000 0.00005 0.00005 3.95881 R7 3.95876 0.00001 0.00000 0.00004 0.00004 3.95881 R8 4.32320 0.00001 0.00000 0.00026 0.00026 4.32346 A1 1.90061 0.00000 0.00000 -0.00006 -0.00006 1.90056 A2 1.57444 0.00000 0.00000 -0.00002 -0.00002 1.57442 A3 1.90073 -0.00001 0.00000 -0.00017 -0.00017 1.90056 A4 1.90038 0.00001 0.00000 0.00018 0.00018 1.90056 A5 2.18835 0.00000 0.00000 0.00001 0.00001 2.18835 A6 1.90050 0.00000 0.00000 0.00006 0.00006 1.90056 A7 1.92270 0.00000 0.00000 0.00009 0.00009 1.92279 A8 1.92268 0.00000 0.00000 0.00012 0.00012 1.92279 A9 1.59238 0.00000 0.00000 -0.00002 -0.00002 1.59236 A10 2.11068 0.00000 0.00000 0.00001 0.00001 2.11069 A11 1.92291 0.00000 0.00000 -0.00011 -0.00011 1.92279 A12 1.92289 0.00000 0.00000 -0.00010 -0.00010 1.92279 A13 1.55817 0.00000 0.00000 0.00003 0.00003 1.55820 A14 1.55820 0.00000 0.00000 0.00000 0.00000 1.55820 D1 -1.92119 -0.00001 0.00000 -0.00025 -0.00025 -1.92144 D2 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D3 1.92148 0.00000 0.00000 -0.00005 -0.00005 1.92144 D4 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D5 1.92141 0.00000 0.00000 0.00003 0.00003 1.92144 D6 -1.92170 0.00001 0.00000 0.00026 0.00026 -1.92144 D7 -1.95571 0.00000 0.00000 0.00019 0.00019 -1.95552 D8 1.95553 0.00000 0.00000 -0.00001 -0.00001 1.95552 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 1.95552 0.00000 0.00000 -0.00001 -0.00001 1.95552 D12 -1.95534 0.00000 0.00000 -0.00018 -0.00018 -1.95552 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-8.740819D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3081 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2303 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3084 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2303 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2881 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0949 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0949 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2877 -DE/DX = 0.0 ! ! A1 A(3,1,6) 108.8972 -DE/DX = 0.0 ! ! A2 A(3,1,7) 90.2088 -DE/DX = 0.0 ! ! A3 A(3,1,8) 108.9038 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.8839 -DE/DX = 0.0 ! ! A5 A(6,1,8) 125.383 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.8906 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.1627 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.1612 -DE/DX = 0.0 ! ! A9 A(3,2,7) 91.2368 -DE/DX = 0.0 ! ! A10 A(4,2,5) 120.933 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.1744 -DE/DX = 0.0 ! ! A12 A(5,2,7) 110.1735 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.2763 -DE/DX = 0.0 ! ! A14 A(1,7,2) 89.2781 -DE/DX = 0.0 ! ! D1 D(6,1,3,2) -110.076 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 0.0044 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 110.0928 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) -0.0044 -DE/DX = 0.0 ! ! D5 D(6,1,7,2) 110.0885 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) -110.1052 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -112.0539 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 112.0438 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -0.0045 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 0.0045 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) 112.0433 -DE/DX = 0.0 ! ! D12 D(5,2,7,1) -112.0327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-004|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|M Z5717|15-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||isomer d trial 0||0,1|Al,-1.250189186,0.5375576 586,-0.1875580465|Al,1.8923779884,-0.2052108956,-0.2302678317|Cl,0.293 9764949,0.0831978385,-1.8418239112|Cl,3.31474779,1.3287612493,-0.34130 88433|Cl,2.4796752934,-2.2143745155,-0.1472131859|Br,-2.6994713843,-1. 1534694256,-0.0680836729|Cl,0.3764432978,0.2426556275,1.4235506572|Br, -1.7923454442,2.6989970328,-0.2791232158||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-7469.5379247|RMSD=3.592e-009|RMSF=7.342e-006|ZeroPoint=0.01 01579|Thermal=0.0226345|Dipole=-0.37589,0.0890954,0.0052027|DipoleDeri v=2.085155,-0.0480051,-0.0207119,-0.0479927,1.895973,-0.0340223,-0.020 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8,-0.00287446,0.00175358,-0.03565839,0.14765213,-0.00121507,0.00533166 ,-0.00891911,0.00001820,-0.00016355,-0.00438307,0.00443341,-0.00436835 ,0.00069681,-0.00001677,-0.00001138,0.00057740,-0.00000578,0.00003537, 0.00066796,0.00004502,0.00058472,0.00257549,-0.00473218,0.00448951,0.0 0044570,0.00147316,-0.00589799,0.00833880||-0.00000125,0.00000993,-0.0 0001333,0.00000977,0.00000118,0.00002130,-0.00000832,-0.00000129,-0.00 001102,-0.00000538,-0.00000742,-0.00000173,-0.00000202,0.00000752,-0.0 0000270,0.00000099,-0.00000061,0.00000352,0.00000679,-0.00000409,0.000 00022,-0.00000058,-0.00000521,0.00000375|||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 16:42:28 2019.