Entering Link 1 = C:\G03W\l1.exe PID= 1352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\elc08\computational\module 2\mini project\Al2Cl4Br2 ci s opt.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Al2Cl4Br2 cis opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.8185 -0.4081 0.4444 Cl -0.3172 0.9851 -0.3892 Al 1.8077 0.383 -0.5038 Cl 0.3062 -1.0104 0.3291 Cl -3.1848 -1.3356 -0.9672 Cl 2.597 -0.085 -2.4731 Br -2.6513 0.0825 2.5564 Br 3.261 1.3885 1.0034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2113 estimate D2E/DX2 ! ! R2 R(1,4) 2.2114 estimate D2E/DX2 ! ! R3 R(1,5) 2.1725 estimate D2E/DX2 ! ! R4 R(1,7) 2.3227 estimate D2E/DX2 ! ! R5 R(2,3) 2.2115 estimate D2E/DX2 ! ! R6 R(2,4) 2.2106 estimate D2E/DX2 ! ! R7 R(3,4) 2.2113 estimate D2E/DX2 ! ! R8 R(3,6) 2.1726 estimate D2E/DX2 ! ! R9 R(3,8) 2.3227 estimate D2E/DX2 ! ! A1 A(2,1,5) 116.8095 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.945 estimate D2E/DX2 ! ! A3 A(4,1,5) 117.0066 estimate D2E/DX2 ! ! A4 A(4,1,7) 116.7071 estimate D2E/DX2 ! ! A5 A(5,1,7) 117.0978 estimate D2E/DX2 ! ! A6 A(1,2,3) 120.0221 estimate D2E/DX2 ! ! A7 A(2,3,6) 117.0447 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.7249 estimate D2E/DX2 ! ! A9 A(4,3,6) 116.8954 estimate D2E/DX2 ! ! A10 A(4,3,8) 116.9514 estimate D2E/DX2 ! ! A11 A(6,3,8) 117.0087 estimate D2E/DX2 ! ! A12 A(1,4,3) 120.0267 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -107.2153 estimate D2E/DX2 ! ! D2 D(7,1,2,3) 106.748 estimate D2E/DX2 ! ! D3 D(5,1,4,3) 106.8887 estimate D2E/DX2 ! ! D4 D(7,1,4,3) -107.1424 estimate D2E/DX2 ! ! D5 D(1,2,3,6) 106.9749 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -107.1416 estimate D2E/DX2 ! ! D7 D(6,3,4,1) -107.2222 estimate D2E/DX2 ! ! D8 D(8,3,4,1) 106.7661 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.818500 -0.408100 0.444400 2 17 0 -0.317200 0.985100 -0.389200 3 13 0 1.807700 0.383000 -0.503800 4 17 0 0.306200 -1.010400 0.329100 5 17 0 -3.184800 -1.335600 -0.967200 6 17 0 2.597000 -0.085000 -2.473100 7 35 0 -2.651300 0.082500 2.556400 8 35 0 3.261000 1.388500 1.003400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.211289 0.000000 3 Al 3.830698 2.211528 0.000000 4 Cl 2.211427 2.210566 2.211287 0.000000 5 Cl 2.172475 3.734014 5.300319 3.738078 0.000000 6 Cl 5.302154 3.739026 2.172593 3.735834 6.104175 7 Br 2.322668 3.865135 5.416438 3.860324 3.835543 8 Br 5.416786 3.860775 2.322663 3.865261 7.269960 6 7 8 6 Cl 0.000000 7 Br 7.271078 0.000000 8 Br 3.833817 6.250819 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.915683 0.462388 -0.002042 2 17 0 -0.000822 0.462983 -1.105131 3 13 0 -1.915012 0.462217 0.002449 4 17 0 0.001550 0.462368 1.105434 5 17 0 3.051089 2.314535 -0.009476 6 17 0 -3.053056 2.312884 0.009340 7 35 0 3.125582 -1.520258 0.004654 8 35 0 -3.125229 -1.520227 -0.004886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5946357 0.2040558 0.1601496 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1621.4115578899 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess 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) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -7468.93785344 A.U. after 13 cycles Convg = 0.3419D-08 -V/T = 2.0034 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80873-482.80866-101.55979-101.55974-101.55259 Alpha occ. eigenvalues -- -101.55255 -61.78863 -61.78827 -56.33272 -56.33265 Alpha occ. eigenvalues -- -56.33014 -56.33013 -56.33007 -56.33004 -56.21761 Alpha occ. eigenvalues -- -56.21759 -9.50969 -9.50961 -9.48650 -9.48646 Alpha occ. eigenvalues -- -8.56457 -8.56436 -7.26991 -7.26985 -7.26218 Alpha occ. eigenvalues -- -7.26213 -7.26135 -7.26130 -7.24759 -7.24755 Alpha occ. eigenvalues -- -7.24033 -7.24030 -7.23990 -7.23986 -6.52998 Alpha occ. eigenvalues -- -6.52991 -6.51967 -6.51960 -6.51918 -6.51911 Alpha occ. eigenvalues -- -4.30982 -4.30980 -2.86332 -2.86330 -2.86231 Alpha occ. eigenvalues -- -2.86229 -2.86125 -2.86123 -2.64634 -2.64627 Alpha occ. eigenvalues -- -2.64339 -2.64332 -2.64303 -2.64296 -2.63479 Alpha occ. eigenvalues -- -2.63478 -2.63472 -2.63471 -1.00168 -0.85501 Alpha occ. eigenvalues -- -0.85209 -0.85098 -0.79927 -0.79842 -0.59717 Alpha occ. eigenvalues -- -0.49750 -0.46923 -0.46654 -0.45856 -0.43567 Alpha occ. eigenvalues -- -0.40246 -0.38708 -0.37531 -0.36420 -0.36161 Alpha occ. eigenvalues -- -0.35859 -0.35588 -0.33493 -0.33441 -0.33136 Alpha occ. eigenvalues -- -0.33093 -0.28559 Alpha virt. eigenvalues -- -0.13796 -0.07984 -0.06428 -0.01512 -0.00306 Alpha virt. eigenvalues -- 0.02636 0.03830 0.04659 0.06097 0.12283 Alpha virt. eigenvalues -- 0.12531 0.12773 0.14832 0.14849 0.16077 Alpha virt. eigenvalues -- 0.17039 0.37693 0.39153 0.42098 0.42260 Alpha virt. eigenvalues -- 0.42350 0.44790 0.45633 0.45755 0.50447 Alpha virt. eigenvalues -- 0.50893 0.52627 0.52839 0.53484 0.55516 Alpha virt. eigenvalues -- 0.57084 0.57575 0.57998 0.59497 0.64250 Alpha virt. eigenvalues -- 0.68754 0.70838 0.72488 0.77793 0.79136 Alpha virt. eigenvalues -- 6.84429 6.86641 42.58481 42.89581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.435216 0.062181 -0.040409 0.061969 0.331994 -0.004497 2 Cl 0.062181 18.116036 0.061932 -0.801819 -0.020153 -0.019841 3 Al -0.040409 0.061932 11.435273 0.062120 -0.004505 0.331896 4 Cl 0.061969 -0.801819 0.062120 18.116007 -0.019885 -0.020059 5 Cl 0.331994 -0.020153 -0.004505 -0.019885 16.989625 0.000009 6 Cl -0.004497 -0.019841 0.331896 -0.020059 0.000009 16.989744 7 Br 0.373273 -0.019163 -0.004390 -0.019437 -0.028124 -0.000001 8 Br -0.004394 -0.019418 0.373305 -0.019165 -0.000001 -0.028247 7 8 1 Al 0.373273 -0.004394 2 Cl -0.019163 -0.019418 3 Al -0.004390 0.373305 4 Cl -0.019437 -0.019165 5 Cl -0.028124 -0.000001 6 Cl -0.000001 -0.028247 7 Br 34.873803 0.000004 8 Br 0.000004 34.873946 Mulliken atomic charges: 1 1 Al 0.784667 2 Cl -0.359755 3 Al 0.784778 4 Cl -0.359731 5 Cl -0.248961 6 Cl -0.249004 7 Br -0.175964 8 Br -0.176030 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.784667 2 Cl -0.359755 3 Al 0.784778 4 Cl -0.359731 5 Cl -0.248961 6 Cl -0.249004 7 Br -0.175964 8 Br -0.176030 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 5607.7675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0060 Y= -0.9149 Z= 0.0020 Tot= 0.9150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.3237 YY= -124.6084 ZZ= -116.5514 XY= -0.0017 XZ= 0.0106 YZ= 0.0034 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1625 YY= -2.4473 ZZ= 5.6098 XY= -0.0017 XZ= 0.0106 YZ= 0.0034 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1054 YYY= -103.3846 ZZZ= -0.0071 XYY= -0.0016 XXY= -46.7597 XXZ= 0.0050 XZZ= 0.0034 YZZ= -27.8666 YYZ= -0.0013 XYZ= 0.1410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4513.7677 YYYY= -1577.9765 ZZZZ= -357.8784 XXXY= 0.0286 XXXZ= 1.2026 YYYX= -0.0765 YYYZ= 0.0126 ZZZX= 0.6876 ZZZY= 0.0147 XXYY= -1050.1149 XXZZ= -757.2224 YYZZ= -319.7047 XXYZ= 0.0087 YYXZ= 0.5922 ZZXY= -0.0063 N-N= 1.621411557890D+03 E-N=-2.105196965536D+04 KE= 7.443778150654D+03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.039852668 -0.006215882 0.017435497 2 17 -0.084169697 0.269662674 -0.096809721 3 13 0.042160827 0.011788009 -0.004057447 4 17 0.084296616 -0.269486160 0.097240458 5 17 0.003015734 0.000183922 -0.002052082 6 17 -0.003485280 -0.001217932 -0.000374834 7 35 0.006114638 -0.000750711 -0.007592522 8 35 -0.008080170 -0.003963919 -0.003789350 ------------------------------------------------------------------- Cartesian Forces: Max 0.269662674 RMS 0.087187759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.238106238 RMS 0.048868829 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01280 0.07610 0.07610 0.07614 0.07615 Eigenvalues --- 0.10270 0.10270 0.16336 0.17723 0.17974 Eigenvalues --- 0.18433 0.18445 0.20115 0.20497 0.20504 Eigenvalues --- 0.20846 0.21772 0.250001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85189228D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.03129315 RMS(Int)= 0.01223095 Iteration 2 RMS(Cart)= 0.01095199 RMS(Int)= 0.00013960 Iteration 3 RMS(Cart)= 0.00006026 RMS(Int)= 0.00012965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17873 0.02915 0.00000 0.03431 0.03431 4.21304 R2 4.17899 0.02918 0.00000 0.03434 0.03434 4.21333 R3 4.10538 -0.00064 0.00000 -0.00070 -0.00070 4.10468 R4 4.38921 -0.00925 0.00000 -0.01369 -0.01369 4.37552 R5 4.17918 0.02915 0.00000 0.03431 0.03431 4.21350 R6 4.17736 0.23811 0.00000 0.27128 0.27127 4.44864 R7 4.17873 0.02913 0.00000 0.03429 0.03429 4.21301 R8 4.10561 -0.00066 0.00000 -0.00072 -0.00072 4.10488 R9 4.38920 -0.00923 0.00000 -0.01366 -0.01366 4.37554 A1 2.03871 -0.01218 0.00000 -0.01132 -0.01140 2.02731 A2 2.04108 -0.01182 0.00000 -0.01103 -0.01112 2.02995 A3 2.04215 -0.01204 0.00000 -0.01122 -0.01131 2.03084 A4 2.03692 -0.01197 0.00000 -0.01111 -0.01119 2.02574 A5 2.04374 0.00860 0.00000 0.00386 0.00353 2.04727 A6 2.09478 -0.05773 0.00000 -0.06547 -0.06556 2.02922 A7 2.04281 -0.01213 0.00000 -0.01131 -0.01139 2.03142 A8 2.03723 -0.01198 0.00000 -0.01112 -0.01120 2.02603 A9 2.04021 -0.01225 0.00000 -0.01140 -0.01148 2.02872 A10 2.04119 -0.01185 0.00000 -0.01107 -0.01116 2.03003 A11 2.04219 0.00869 0.00000 0.00396 0.00362 2.04581 A12 2.09486 -0.05774 0.00000 -0.06548 -0.06558 2.02929 D1 -1.87126 -0.01097 0.00000 -0.01398 -0.01384 -1.88510 D2 1.86310 0.01164 0.00000 0.01537 0.01522 1.87832 D3 1.86556 0.01113 0.00000 0.01429 0.01414 1.87970 D4 -1.86999 -0.01140 0.00000 -0.01494 -0.01479 -1.88478 D5 1.86706 0.01109 0.00000 0.01423 0.01407 1.88114 D6 -1.86997 -0.01139 0.00000 -0.01493 -0.01478 -1.88475 D7 -1.87138 -0.01098 0.00000 -0.01403 -0.01388 -1.88526 D8 1.86342 0.01163 0.00000 0.01537 0.01522 1.87864 Item Value Threshold Converged? Maximum Force 0.238106 0.000450 NO RMS Force 0.048869 0.000300 NO Maximum Displacement 0.123867 0.001800 NO RMS Displacement 0.041901 0.001200 NO Predicted change in Energy=-7.040628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.797563 -0.403039 0.440384 2 17 0 -0.337138 1.050647 -0.410716 3 13 0 1.787270 0.379123 -0.497020 4 17 0 0.326802 -1.074430 0.354200 5 17 0 -3.160260 -1.330634 -0.974063 6 17 0 2.572212 -0.090445 -2.467265 7 35 0 -2.624907 0.087478 2.546584 8 35 0 3.233684 1.381300 1.007896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.229443 0.000000 3 Al 3.787021 2.229687 0.000000 4 Cl 2.229601 2.354117 2.229431 0.000000 5 Cl 2.172104 3.736024 5.256319 3.740257 0.000000 6 Cl 5.258048 3.741097 2.172210 3.737748 6.052186 7 Br 2.315423 3.860985 5.368043 3.856055 3.833093 8 Br 5.368369 3.856497 2.315436 3.861074 7.222553 6 7 8 6 Cl 0.000000 7 Br 7.223599 0.000000 8 Br 3.831491 6.193918 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.893826 0.460139 -0.001959 2 17 0 -0.000874 0.460312 -1.176916 3 13 0 -1.893193 0.459987 0.002335 4 17 0 0.001551 0.459661 1.177200 5 17 0 3.025151 2.314347 -0.009184 6 17 0 -3.027007 2.312799 0.009093 7 35 0 3.097125 -1.518045 0.004484 8 35 0 -3.096787 -1.518031 -0.004717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5876701 0.2067288 0.1624592 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1619.6836779815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.00401997 A.U. after 11 cycles Convg = 0.8211D-08 -V/T = 2.0034 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.032987199 -0.005182009 0.014337460 2 17 -0.059122451 0.189468001 -0.067946970 3 13 0.034874477 0.009725668 -0.003445522 4 17 0.059240385 -0.189296945 0.068369295 5 17 0.002443263 -0.000054124 -0.002215942 6 17 -0.003012049 -0.001226264 -0.000812087 7 35 0.005210650 -0.000370400 -0.005733535 8 35 -0.006647078 -0.003063926 -0.002552698 ------------------------------------------------------------------- Cartesian Forces: Max 0.189468001 RMS 0.061513252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.164686270 RMS 0.034030243 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.40D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41423. Iteration 1 RMS(Cart)= 0.03350775 RMS(Int)= 0.03134571 Iteration 2 RMS(Cart)= 0.02838454 RMS(Int)= 0.00055390 Iteration 3 RMS(Cart)= 0.00041031 RMS(Int)= 0.00043934 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00043934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21304 0.02324 0.04852 0.00000 0.04855 4.26159 R2 4.21333 0.02327 0.04857 0.00000 0.04861 4.26194 R3 4.10468 -0.00007 -0.00099 0.00000 -0.00099 4.10369 R4 4.37552 -0.00716 -0.01936 0.00000 -0.01936 4.35615 R5 4.21350 0.02324 0.04853 0.00000 0.04856 4.26206 R6 4.44864 0.16469 0.38364 0.00000 0.38351 4.83215 R7 4.21301 0.02323 0.04849 0.00000 0.04853 4.26154 R8 4.10488 -0.00009 -0.00103 0.00000 -0.00103 4.10386 R9 4.37554 -0.00714 -0.01931 0.00000 -0.01931 4.35623 A1 2.02731 -0.00907 -0.01612 0.00000 -0.01643 2.01088 A2 2.02995 -0.00900 -0.01573 0.00000 -0.01606 2.01389 A3 2.03084 -0.00900 -0.01600 0.00000 -0.01633 2.01451 A4 2.02574 -0.00906 -0.01582 0.00000 -0.01612 2.00961 A5 2.04727 0.00752 0.00499 0.00000 0.00384 2.05111 A6 2.02922 -0.03916 -0.09272 0.00000 -0.09317 1.93605 A7 2.03142 -0.00907 -0.01611 0.00000 -0.01643 2.01499 A8 2.02603 -0.00907 -0.01584 0.00000 -0.01614 2.00989 A9 2.02872 -0.00914 -0.01624 0.00000 -0.01655 2.01217 A10 2.03003 -0.00903 -0.01578 0.00000 -0.01612 2.01391 A11 2.04581 0.00761 0.00512 0.00000 0.00398 2.04978 A12 2.02929 -0.03917 -0.09274 0.00000 -0.09318 1.93611 D1 -1.88510 -0.00647 -0.01957 0.00000 -0.01911 -1.90420 D2 1.87832 0.00699 0.02152 0.00000 0.02104 1.89936 D3 1.87970 0.00662 0.01999 0.00000 0.01952 1.89921 D4 -1.88478 -0.00678 -0.02092 0.00000 -0.02046 -1.90524 D5 1.88114 0.00657 0.01990 0.00000 0.01943 1.90056 D6 -1.88475 -0.00677 -0.02090 0.00000 -0.02044 -1.90519 D7 -1.88526 -0.00648 -0.01963 0.00000 -0.01917 -1.90443 D8 1.87864 0.00698 0.02152 0.00000 0.02104 1.89967 Item Value Threshold Converged? Maximum Force 0.164686 0.000450 NO RMS Force 0.034030 0.000300 NO Maximum Displacement 0.175165 0.001800 NO RMS Displacement 0.061135 0.001200 NO Predicted change in Energy=-5.354152D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.763392 -0.394875 0.433536 2 17 0 -0.365321 1.143341 -0.441068 3 13 0 1.753822 0.372654 -0.486216 4 17 0 0.355944 -1.164925 0.389746 5 17 0 -3.121824 -1.322569 -0.984140 6 17 0 2.533627 -0.098707 -2.457475 7 35 0 -2.584305 0.094974 2.531151 8 35 0 3.191549 1.370106 1.014467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.255137 0.000000 3 Al 3.715621 2.255386 0.000000 4 Cl 2.255322 2.557062 2.255110 0.000000 5 Cl 2.171580 3.738174 5.185907 3.742631 0.000000 6 Cl 5.187488 3.743325 2.171667 3.739759 5.970987 7 Br 2.305176 3.854484 5.291593 3.849418 3.828266 8 Br 5.291888 3.849849 2.305216 3.854519 7.148679 6 7 8 6 Cl 0.000000 7 Br 7.149624 0.000000 8 Br 3.826833 6.106291 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.858100 0.456770 -0.001842 2 17 0 -0.000941 0.456305 -1.278403 3 13 0 -1.857519 0.456645 0.002176 4 17 0 0.001544 0.455600 1.278657 5 17 0 2.984630 2.313283 -0.008781 6 17 0 -2.986331 2.311875 0.008758 7 35 0 3.053301 -1.514345 0.004249 8 35 0 -3.052984 -1.514355 -0.004484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5776481 0.2109925 0.1661625 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1618.8539836203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.06433480 A.U. after 12 cycles Convg = 0.1837D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.025538502 -0.004238791 0.010476856 2 17 -0.035546653 0.113968399 -0.040789563 3 13 0.026806557 0.007271491 -0.003235285 4 17 0.035648825 -0.113813371 0.041177603 5 17 0.001806044 -0.000351181 -0.002484173 6 17 -0.002512145 -0.001271439 -0.001378904 7 35 0.004068429 0.000224878 -0.003066510 8 35 -0.004732555 -0.001789985 -0.000700024 ------------------------------------------------------------------- Cartesian Forces: Max 0.113968399 RMS 0.037343802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095910406 RMS 0.020169257 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00003. Iteration 1 RMS(Cart)= 0.03469426 RMS(Int)= 0.03126612 Iteration 2 RMS(Cart)= 0.02956892 RMS(Int)= 0.00062825 Iteration 3 RMS(Cart)= 0.00043282 RMS(Int)= 0.00052618 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00052618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26159 0.01711 0.04856 0.00000 0.04867 4.31026 R2 4.26194 0.01713 0.04861 0.00000 0.04872 4.31066 R3 4.10369 0.00064 -0.00099 0.00000 -0.00099 4.10270 R4 4.35615 -0.00419 -0.01936 0.00000 -0.01936 4.33679 R5 4.26206 0.01710 0.04857 0.00000 0.04868 4.31074 R6 4.83215 0.09591 0.38352 0.00000 0.38315 5.21530 R7 4.26154 0.01710 0.04853 0.00000 0.04864 4.31018 R8 4.10386 0.00063 -0.00103 0.00000 -0.00103 4.10283 R9 4.35623 -0.00418 -0.01931 0.00000 -0.01931 4.33691 A1 2.01088 -0.00598 -0.01643 0.00000 -0.01686 1.99402 A2 2.01389 -0.00626 -0.01606 0.00000 -0.01651 1.99738 A3 2.01451 -0.00598 -0.01633 0.00000 -0.01677 1.99774 A4 2.00961 -0.00623 -0.01612 0.00000 -0.01654 1.99307 A5 2.05111 0.00659 0.00384 0.00000 0.00252 2.05363 A6 1.93605 -0.02179 -0.09317 0.00000 -0.09391 1.84214 A7 2.01499 -0.00602 -0.01643 0.00000 -0.01686 1.99812 A8 2.00989 -0.00624 -0.01614 0.00000 -0.01655 1.99334 A9 2.01217 -0.00604 -0.01655 0.00000 -0.01698 1.99520 A10 2.01391 -0.00628 -0.01612 0.00000 -0.01656 1.99735 A11 2.04978 0.00667 0.00398 0.00000 0.00265 2.05243 A12 1.93611 -0.02180 -0.09318 0.00000 -0.09392 1.84219 D1 -1.90420 -0.00246 -0.01911 0.00000 -0.01865 -1.92286 D2 1.89936 0.00274 0.02104 0.00000 0.02056 1.91993 D3 1.89921 0.00258 0.01952 0.00000 0.01905 1.91826 D4 -1.90524 -0.00256 -0.02046 0.00000 -0.02001 -1.92525 D5 1.90056 0.00253 0.01943 0.00000 0.01895 1.91951 D6 -1.90519 -0.00254 -0.02044 0.00000 -0.01999 -1.92518 D7 -1.90443 -0.00245 -0.01917 0.00000 -0.01870 -1.92313 D8 1.89967 0.00273 0.02104 0.00000 0.02055 1.92023 Item Value Threshold Converged? Maximum Force 0.095910 0.000450 NO RMS Force 0.020169 0.000300 NO Maximum Displacement 0.175049 0.001800 NO RMS Displacement 0.063614 0.001200 NO Predicted change in Energy=-2.960658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.723679 -0.385487 0.425268 2 17 0 -0.393475 1.235973 -0.471330 3 13 0 1.714840 0.364984 -0.473936 4 17 0 0.385076 -1.255308 0.425317 5 17 0 -3.078817 -1.313243 -0.994715 6 17 0 2.490703 -0.107674 -2.445842 7 35 0 -2.539632 0.103066 2.513865 8 35 0 3.145083 1.357689 1.021373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.280891 0.000000 3 Al 3.632518 2.281144 0.000000 4 Cl 2.281104 2.759818 2.280849 0.000000 5 Cl 2.171056 3.739451 5.105566 3.744116 0.000000 6 Cl 5.107001 3.744671 2.171124 3.740892 5.880366 7 Br 2.294929 3.847188 5.205390 3.842022 3.821883 8 Br 5.205656 3.842443 2.294996 3.847165 7.066500 6 7 8 6 Cl 0.000000 7 Br 7.067345 0.000000 8 Br 3.820613 6.009792 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.816523 0.453186 -0.001727 2 17 0 -0.000998 0.452051 -1.379797 3 13 0 -1.815993 0.453089 0.002018 4 17 0 0.001527 0.451291 1.380019 5 17 0 2.939398 2.311301 -0.008390 6 17 0 -2.940944 2.310029 0.008439 7 35 0 3.005042 -1.509998 0.004018 8 35 0 -3.004745 -1.510030 -0.004258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5674528 0.2158868 0.1704370 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1619.8081494568 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.09914967 A.U. after 11 cycles Convg = 0.9922D-08 -V/T = 2.0035 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.020217018 -0.003794026 0.007075519 2 17 -0.020786909 0.066700791 -0.023789713 3 13 0.020833210 0.005238736 -0.003668867 4 17 0.020875859 -0.066557052 0.024152925 5 17 0.001343523 -0.000609935 -0.002794818 6 17 -0.002185659 -0.001352870 -0.001898338 7 35 0.003056487 0.000881570 -0.000345065 8 35 -0.002919492 -0.000507214 0.001268358 ------------------------------------------------------------------- Cartesian Forces: Max 0.066700791 RMS 0.022253266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053080137 RMS 0.011667351 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.03616101 RMS(Int)= 0.03112862 Iteration 2 RMS(Cart)= 0.03079613 RMS(Int)= 0.00066477 Iteration 3 RMS(Cart)= 0.00045785 RMS(Int)= 0.00056576 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00056576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31026 0.01290 0.04867 0.00000 0.04887 4.35913 R2 4.31066 0.01292 0.04872 0.00000 0.04893 4.35959 R3 4.10270 0.00125 -0.00099 0.00000 -0.00099 4.10171 R4 4.33679 -0.00121 -0.01936 0.00000 -0.01936 4.31742 R5 4.31074 0.01290 0.04868 0.00000 0.04888 4.35962 R6 5.21530 0.05308 0.38317 0.00000 0.38254 5.59784 R7 4.31018 0.01290 0.04864 0.00000 0.04884 4.35902 R8 4.10283 0.00124 -0.00103 0.00000 -0.00103 4.10181 R9 4.33691 -0.00121 -0.01931 0.00000 -0.01931 4.31760 A1 1.99402 -0.00390 -0.01686 0.00000 -0.01736 1.97666 A2 1.99738 -0.00450 -0.01651 0.00000 -0.01703 1.98035 A3 1.99774 -0.00395 -0.01677 0.00000 -0.01729 1.98045 A4 1.99307 -0.00441 -0.01654 0.00000 -0.01703 1.97604 A5 2.05363 0.00619 0.00252 0.00000 0.00120 2.05484 A6 1.84214 -0.01091 -0.09391 0.00000 -0.09491 1.74723 A7 1.99812 -0.00398 -0.01686 0.00000 -0.01737 1.98075 A8 1.99334 -0.00443 -0.01655 0.00000 -0.01704 1.97630 A9 1.99520 -0.00396 -0.01698 0.00000 -0.01748 1.97772 A10 1.99735 -0.00452 -0.01656 0.00000 -0.01709 1.98026 A11 2.05243 0.00626 0.00265 0.00000 0.00133 2.05376 A12 1.84219 -0.01092 -0.09392 0.00000 -0.09492 1.74727 D1 -1.92286 -0.00005 -0.01865 0.00000 -0.01827 -1.94113 D2 1.91993 0.00010 0.02056 0.00000 0.02016 1.94009 D3 1.91826 0.00016 0.01905 0.00000 0.01865 1.93691 D4 -1.92525 0.00007 -0.02001 0.00000 -0.01964 -1.94489 D5 1.91951 0.00011 0.01895 0.00000 0.01855 1.93807 D6 -1.92518 0.00008 -0.01999 0.00000 -0.01961 -1.94479 D7 -1.92313 -0.00004 -0.01870 0.00000 -0.01831 -1.94144 D8 1.92023 0.00009 0.02056 0.00000 0.02015 1.94038 Item Value Threshold Converged? Maximum Force 0.053080 0.000450 NO RMS Force 0.011667 0.000300 NO Maximum Displacement 0.174802 0.001800 NO RMS Displacement 0.066421 0.001200 NO Predicted change in Energy=-1.552656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.678164 -0.374818 0.415514 2 17 0 -0.421582 1.328474 -0.501497 3 13 0 1.670065 0.356057 -0.460108 4 17 0 0.414177 -1.345527 0.460871 5 17 0 -3.030979 -1.302601 -1.005864 6 17 0 2.443177 -0.117409 -2.432303 7 35 0 -2.490595 0.111827 2.494674 8 35 0 3.094000 1.343996 1.028712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.306753 0.000000 3 Al 3.537164 2.307010 0.000000 4 Cl 2.306995 2.962250 2.306696 0.000000 5 Cl 2.170531 3.739772 5.014859 3.744630 0.000000 6 Cl 5.016152 3.745055 2.170582 3.741065 5.779775 7 Br 2.284682 3.839021 5.108960 3.833789 3.813972 8 Br 5.109196 3.834202 2.284775 3.838936 6.975625 6 7 8 6 Cl 0.000000 7 Br 6.976371 0.000000 8 Br 3.812859 5.903811 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.768822 0.449389 -0.001613 2 17 0 -0.001046 0.447579 -1.481029 3 13 0 -1.768340 0.449321 0.001862 4 17 0 0.001501 0.446758 1.481220 5 17 0 2.889180 2.308411 -0.008011 6 17 0 -2.890572 2.307272 0.008138 7 35 0 2.952041 -1.505025 0.003793 8 35 0 -2.951765 -1.505077 -0.004039 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5571195 0.2214977 0.1753625 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1622.5024359046 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.11780837 A.U. after 11 cycles Convg = 0.2446D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.016572270 -0.003749786 0.004013311 2 17 -0.011378981 0.036580466 -0.012952026 3 13 0.016503424 0.003528052 -0.004630316 4 17 0.011458776 -0.036439795 0.013308985 5 17 0.001035602 -0.000838370 -0.003153330 6 17 -0.002016063 -0.001470910 -0.002385161 7 35 0.002142785 0.001595376 0.002447270 8 35 -0.001173271 0.000794967 0.003351268 ------------------------------------------------------------------- Cartesian Forces: Max 0.036580466 RMS 0.012800907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025831296 RMS 0.006657728 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00005. Iteration 1 RMS(Cart)= 0.03794971 RMS(Int)= 0.03092813 Iteration 2 RMS(Cart)= 0.03205929 RMS(Int)= 0.00072627 Iteration 3 RMS(Cart)= 0.00048464 RMS(Int)= 0.00063397 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00063397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35913 0.01010 0.04888 0.00000 0.04919 4.40832 R2 4.35959 0.01011 0.04893 0.00000 0.04924 4.40883 R3 4.10171 0.00178 -0.00099 0.00000 -0.00099 4.10072 R4 4.31742 0.00180 -0.01937 0.00000 -0.01937 4.29806 R5 4.35962 0.01009 0.04888 0.00000 0.04919 4.40881 R6 5.59784 0.02583 0.38256 0.00000 0.38164 5.97948 R7 4.35902 0.01009 0.04885 0.00000 0.04916 4.40818 R8 4.10181 0.00177 -0.00103 0.00000 -0.00103 4.10078 R9 4.31760 0.00180 -0.01932 0.00000 -0.01932 4.29828 A1 1.97666 -0.00249 -0.01736 0.00000 -0.01795 1.95871 A2 1.98035 -0.00336 -0.01703 0.00000 -0.01764 1.96271 A3 1.98045 -0.00257 -0.01729 0.00000 -0.01790 1.96255 A4 1.97604 -0.00322 -0.01703 0.00000 -0.01762 1.95843 A5 2.05484 0.00620 0.00120 0.00000 -0.00011 2.05472 A6 1.74723 -0.00385 -0.09492 0.00000 -0.09620 1.65103 A7 1.98075 -0.00259 -0.01737 0.00000 -0.01797 1.96278 A8 1.97630 -0.00324 -0.01704 0.00000 -0.01762 1.95867 A9 1.97772 -0.00254 -0.01748 0.00000 -0.01807 1.95965 A10 1.98026 -0.00337 -0.01709 0.00000 -0.01770 1.96256 A11 2.05376 0.00626 0.00133 0.00000 0.00001 2.05378 A12 1.74727 -0.00385 -0.09493 0.00000 -0.09621 1.65106 D1 -1.94113 0.00148 -0.01828 0.00000 -0.01797 -1.95910 D2 1.94009 -0.00166 0.02016 0.00000 0.01983 1.95993 D3 1.93691 -0.00138 0.01865 0.00000 0.01833 1.95524 D4 -1.94489 0.00183 -0.01964 0.00000 -0.01933 -1.96422 D5 1.93807 -0.00142 0.01856 0.00000 0.01823 1.95630 D6 -1.94479 0.00183 -0.01961 0.00000 -0.01931 -1.96410 D7 -1.94144 0.00150 -0.01831 0.00000 -0.01800 -1.95944 D8 1.94038 -0.00168 0.02015 0.00000 0.01982 1.96020 Item Value Threshold Converged? Maximum Force 0.025831 0.000450 NO RMS Force 0.006658 0.000300 NO Maximum Displacement 0.174409 0.001800 NO RMS Displacement 0.069589 0.001200 NO Predicted change in Energy=-6.255246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.626537 -0.362797 0.404196 2 17 0 -0.449627 1.420767 -0.531566 3 13 0 1.619188 0.345808 -0.444649 4 17 0 0.443222 -1.435521 0.496363 5 17 0 -2.978009 -1.290576 -1.017662 6 17 0 2.390749 -0.127975 -2.416778 7 35 0 -2.436858 0.121335 2.473507 8 35 0 3.037971 1.328960 1.036588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.332782 0.000000 3 Al 3.428905 2.333043 0.000000 4 Cl 2.333052 3.164206 2.332709 0.000000 5 Cl 2.170007 3.739036 4.913279 3.744075 0.000000 6 Cl 4.914430 3.744378 2.170039 3.740178 5.668574 7 Br 2.274434 3.829892 5.001752 3.824624 3.804550 8 Br 5.001960 3.825033 2.274554 3.829742 6.875604 6 7 8 6 Cl 0.000000 7 Br 6.876251 0.000000 8 Br 3.803590 5.787646 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.714669 0.445381 -0.001502 2 17 0 -0.001086 0.442913 -1.582024 3 13 0 -1.714235 0.445342 0.001708 4 17 0 0.001465 0.442026 1.582181 5 17 0 2.833658 2.304616 -0.007643 6 17 0 -2.834895 2.303608 0.007853 7 35 0 2.893948 -1.499439 0.003573 8 35 0 -2.893693 -1.499509 -0.003828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5466883 0.2279302 0.1810380 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1626.9623898634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.12590866 A.U. after 11 cycles Convg = 0.2817D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014323637 -0.004039715 0.001234037 2 17 -0.005182618 0.016738534 -0.005820877 3 13 0.013542290 0.002086667 -0.006031338 4 17 0.005252118 -0.016605472 0.006160010 5 17 0.000865691 -0.001045205 -0.003570024 6 17 -0.001991660 -0.001628331 -0.002856887 7 35 0.001291004 0.002363055 0.005333607 8 35 0.000546812 0.002130467 0.005551472 ------------------------------------------------------------------- Cartesian Forces: Max 0.016738534 RMS 0.007159050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008366795 RMS 0.004483458 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Eigenvalues --- 0.01280 0.04703 0.10270 0.10487 0.11335 Eigenvalues --- 0.13107 0.13107 0.13107 0.13111 0.16697 Eigenvalues --- 0.16797 0.18435 0.19143 0.19501 0.19948 Eigenvalues --- 0.20499 0.20507 0.250011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64624878D-03. Quartic linear search produced a step of 0.64682. Iteration 1 RMS(Cart)= 0.04919468 RMS(Int)= 0.01112073 Iteration 2 RMS(Cart)= 0.01252578 RMS(Int)= 0.00029551 Iteration 3 RMS(Cart)= 0.00006611 RMS(Int)= 0.00029163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40832 0.00836 0.03182 0.04576 0.07760 4.48592 R2 4.40883 0.00837 0.03185 0.04582 0.07769 4.48652 R3 4.10072 0.00225 -0.00064 0.01211 0.01147 4.11219 R4 4.29806 0.00490 -0.01253 0.06190 0.04938 4.34743 R5 4.40881 0.00835 0.03182 0.04580 0.07764 4.48646 R6 5.97948 0.00771 0.24685 0.01795 0.26474 6.24423 R7 4.40818 0.00836 0.03180 0.04578 0.07760 4.48578 R8 4.10078 0.00224 -0.00066 0.01211 0.01145 4.11223 R9 4.29828 0.00488 -0.01249 0.06168 0.04918 4.34747 A1 1.95871 -0.00150 -0.01161 -0.00885 -0.02038 1.93833 A2 1.96271 -0.00254 -0.01141 -0.01392 -0.02528 1.93743 A3 1.96255 -0.00161 -0.01158 -0.00974 -0.02125 1.94130 A4 1.95843 -0.00238 -0.01139 -0.01264 -0.02394 1.93448 A5 2.05472 0.00653 -0.00007 0.04079 0.04016 2.09489 A6 1.65103 0.00112 -0.06222 0.01367 -0.04900 1.60203 A7 1.96278 -0.00162 -0.01162 -0.00980 -0.02135 1.94143 A8 1.95867 -0.00239 -0.01140 -0.01273 -0.02403 1.93464 A9 1.95965 -0.00153 -0.01169 -0.00910 -0.02070 1.93894 A10 1.96256 -0.00255 -0.01145 -0.01390 -0.02529 1.93727 A11 2.05378 0.00658 0.00001 0.04108 0.04053 2.09431 A12 1.65106 0.00112 -0.06223 0.01366 -0.04902 1.60204 D1 -1.95910 0.00259 -0.01162 0.00019 -0.01103 -1.97013 D2 1.95993 -0.00298 0.01283 -0.03713 -0.02474 1.93519 D3 1.95524 -0.00249 0.01186 0.00062 0.01205 1.96729 D4 -1.96422 0.00314 -0.01250 0.03832 0.02621 -1.93801 D5 1.95630 -0.00253 0.01179 0.00033 0.01169 1.96799 D6 -1.96410 0.00314 -0.01249 0.03831 0.02622 -1.93788 D7 -1.95944 0.00261 -0.01164 0.00031 -0.01093 -1.97036 D8 1.96020 -0.00300 0.01282 -0.03722 -0.02484 1.93536 Item Value Threshold Converged? Maximum Force 0.008367 0.000450 NO RMS Force 0.004483 0.000300 NO Maximum Displacement 0.138566 0.001800 NO RMS Displacement 0.057833 0.001200 NO Predicted change in Energy=-2.609163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.618362 -0.363797 0.394739 2 17 0 -0.473664 1.473887 -0.578771 3 13 0 1.608769 0.341103 -0.449277 4 17 0 0.459037 -1.508847 0.494439 5 17 0 -2.963642 -1.295652 -1.039548 6 17 0 2.370001 -0.137930 -2.430805 7 35 0 -2.368120 0.156631 2.506518 8 35 0 2.986080 1.334605 1.102703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.373844 0.000000 3 Al 3.409343 2.374130 0.000000 4 Cl 2.374166 3.304302 2.373773 0.000000 5 Cl 2.176077 3.752686 4.892273 3.756767 0.000000 6 Cl 4.893031 3.756915 2.176097 3.753431 5.632376 7 Br 2.300563 3.852678 4.958467 3.849037 3.877931 8 Br 4.958494 3.849231 2.300581 3.852421 6.848845 6 7 8 6 Cl 0.000000 7 Br 6.849358 0.000000 8 Br 3.877317 5.659132 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.704786 0.465369 -0.000948 2 17 0 -0.000667 0.481971 -1.652097 3 13 0 -1.704556 0.465293 0.001074 4 17 0 0.000821 0.481303 1.652204 5 17 0 2.815719 2.336497 -0.005476 6 17 0 -2.816647 2.335757 0.005656 7 35 0 2.829710 -1.541401 0.002613 8 35 0 -2.829419 -1.541530 -0.002799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5187269 0.2333135 0.1832045 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1617.2992261145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.12957046 A.U. after 11 cycles Convg = 0.4177D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010926487 -0.001763005 0.004644548 2 17 -0.001047068 0.003775778 -0.000888118 3 13 0.011532031 0.003186495 -0.001236965 4 17 0.001187525 -0.003445044 0.001701389 5 17 0.001463373 -0.000068468 -0.001365154 6 17 -0.001805817 -0.000730974 -0.000540735 7 35 0.003275439 0.000317991 -0.002087185 8 35 -0.003678998 -0.001272773 -0.000227779 ------------------------------------------------------------------- Cartesian Forces: Max 0.011532031 RMS 0.003870534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004677457 RMS 0.002536049 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.40D+00 RLast= 3.39D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01263 0.03443 0.10270 0.11011 0.12406 Eigenvalues --- 0.13242 0.13644 0.13646 0.13666 0.13668 Eigenvalues --- 0.16643 0.18435 0.19063 0.19427 0.19860 Eigenvalues --- 0.20500 0.20619 0.250471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43689153D-03. Quartic linear search produced a step of 0.32581. Iteration 1 RMS(Cart)= 0.05015614 RMS(Int)= 0.00121623 Iteration 2 RMS(Cart)= 0.00107254 RMS(Int)= 0.00006458 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48592 0.00394 0.02528 0.02548 0.05078 4.53669 R2 4.48652 0.00393 0.02531 0.02541 0.05074 4.53726 R3 4.11219 0.00002 0.00374 -0.00116 0.00258 4.11477 R4 4.34743 -0.00291 0.01609 -0.04265 -0.02656 4.32087 R5 4.48646 0.00393 0.02530 0.02542 0.05073 4.53718 R6 6.24423 -0.00065 0.08625 -0.00147 0.08475 6.32897 R7 4.48578 0.00395 0.02528 0.02552 0.05081 4.53659 R8 4.11223 0.00002 0.00373 -0.00118 0.00255 4.11478 R9 4.34747 -0.00291 0.01602 -0.04256 -0.02653 4.32093 A1 1.93833 -0.00031 -0.00664 -0.00401 -0.01057 1.92776 A2 1.93743 -0.00209 -0.00824 -0.01329 -0.02146 1.91597 A3 1.94130 -0.00041 -0.00692 -0.00486 -0.01171 1.92959 A4 1.93448 -0.00198 -0.00780 -0.01233 -0.02005 1.91443 A5 2.09489 0.00465 0.01308 0.03227 0.04536 2.14024 A6 1.60203 0.00191 -0.01597 0.01122 -0.00490 1.59713 A7 1.94143 -0.00041 -0.00696 -0.00490 -0.01179 1.92964 A8 1.93464 -0.00199 -0.00783 -0.01238 -0.02013 1.91450 A9 1.93894 -0.00033 -0.00675 -0.00420 -0.01087 1.92808 A10 1.93727 -0.00209 -0.00824 -0.01325 -0.02142 1.91585 A11 2.09431 0.00468 0.01321 0.03246 0.04567 2.13998 A12 1.60204 0.00191 -0.01597 0.01121 -0.00491 1.59713 D1 -1.97013 0.00199 -0.00359 -0.00718 -0.01071 -1.98085 D2 1.93519 -0.00239 -0.00806 -0.03697 -0.04510 1.89009 D3 1.96729 -0.00190 0.00393 0.00795 0.01181 1.97910 D4 -1.93801 0.00250 0.00854 0.03784 0.04644 -1.89158 D5 1.96799 -0.00193 0.00381 0.00773 0.01147 1.97946 D6 -1.93788 0.00250 0.00854 0.03781 0.04641 -1.89147 D7 -1.97036 0.00200 -0.00356 -0.00709 -0.01059 -1.98095 D8 1.93536 -0.00240 -0.00809 -0.03703 -0.04518 1.89018 Item Value Threshold Converged? Maximum Force 0.004677 0.000450 NO RMS Force 0.002536 0.000300 NO Maximum Displacement 0.159880 0.001800 NO RMS Displacement 0.050162 0.001200 NO Predicted change in Energy=-8.922962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.632977 -0.367816 0.396534 2 17 0 -0.484637 1.482948 -0.613129 3 13 0 1.622859 0.343597 -0.454974 4 17 0 0.460844 -1.540298 0.474458 5 17 0 -2.979332 -1.301714 -1.037486 6 17 0 2.384554 -0.134216 -2.438102 7 35 0 -2.283515 0.188875 2.516676 8 35 0 2.912304 1.328624 1.156024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.400715 0.000000 3 Al 3.439716 2.400974 0.000000 4 Cl 2.401015 3.349148 2.400663 0.000000 5 Cl 2.177442 3.762702 4.922046 3.765330 0.000000 6 Cl 4.922427 3.765369 2.177449 3.763075 5.665338 7 Br 2.286506 3.834875 4.910642 3.833041 3.916387 8 Br 4.910633 3.833136 2.286539 3.834697 6.814803 6 7 8 6 Cl 0.000000 7 Br 6.815063 0.000000 8 Br 3.916141 5.490623 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.719910 0.475190 -0.000403 2 17 0 -0.000189 0.519306 -1.674543 3 13 0 -1.719806 0.475165 0.000463 4 17 0 0.000228 0.518922 1.674605 5 17 0 2.832435 2.346963 -0.003065 6 17 0 -2.832900 2.346607 0.003173 7 35 0 2.745395 -1.568455 0.001550 8 35 0 -2.745226 -1.568550 -0.001655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5057215 0.2399151 0.1862411 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1619.3823994146 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13075019 A.U. after 11 cycles Convg = 0.1191D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004278276 -0.001502852 -0.000441794 2 17 0.000466234 -0.001166716 0.000745584 3 13 0.003781961 0.000276551 -0.002544703 4 17 -0.000371603 0.001398039 -0.000178384 5 17 0.001314395 0.000305835 -0.000221651 6 17 -0.001284421 -0.000222452 0.000437485 7 35 0.001240613 0.000702472 0.000820212 8 35 -0.000868902 0.000209123 0.001383250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278276 RMS 0.001514512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002701552 RMS 0.001269136 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Trust test= 1.32D+00 RLast= 1.85D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01190 0.03877 0.08842 0.10270 0.11174 Eigenvalues --- 0.12932 0.13589 0.13590 0.13662 0.13663 Eigenvalues --- 0.16783 0.18437 0.19046 0.19409 0.20090 Eigenvalues --- 0.20500 0.20922 0.249971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.69510538D-04. Quartic linear search produced a step of 0.40833. Iteration 1 RMS(Cart)= 0.04030603 RMS(Int)= 0.00083525 Iteration 2 RMS(Cart)= 0.00075943 RMS(Int)= 0.00013243 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53669 0.00093 0.02073 0.00092 0.02175 4.55844 R2 4.53726 0.00091 0.02072 0.00080 0.02161 4.55887 R3 4.11477 -0.00080 0.00105 -0.00486 -0.00381 4.11096 R4 4.32087 0.00058 -0.01085 0.01616 0.00532 4.32618 R5 4.53718 0.00091 0.02071 0.00081 0.02162 4.55880 R6 6.32897 -0.00224 0.03460 -0.04085 -0.00652 6.32246 R7 4.53659 0.00093 0.02075 0.00094 0.02179 4.55838 R8 4.11478 -0.00080 0.00104 -0.00487 -0.00383 4.11095 R9 4.32093 0.00057 -0.01083 0.01609 0.00526 4.32619 A1 1.92776 -0.00010 -0.00432 -0.00047 -0.00490 1.92286 A2 1.91597 -0.00132 -0.00876 -0.00558 -0.01446 1.90152 A3 1.92959 -0.00016 -0.00478 -0.00097 -0.00587 1.92372 A4 1.91443 -0.00126 -0.00819 -0.00516 -0.01348 1.90095 A5 2.14024 0.00269 0.01852 0.01597 0.03452 2.17476 A6 1.59713 0.00110 -0.00200 0.01251 0.01023 1.60736 A7 1.92964 -0.00016 -0.00481 -0.00098 -0.00591 1.92373 A8 1.91450 -0.00126 -0.00822 -0.00519 -0.01354 1.90097 A9 1.92808 -0.00011 -0.00444 -0.00054 -0.00510 1.92297 A10 1.91585 -0.00131 -0.00875 -0.00554 -0.01440 1.90145 A11 2.13998 0.00270 0.01865 0.01603 0.03471 2.17469 A12 1.59713 0.00110 -0.00201 0.01251 0.01022 1.60736 D1 -1.98085 0.00110 -0.00437 -0.00555 -0.01004 -1.99089 D2 1.89009 -0.00139 -0.01841 -0.02263 -0.04090 1.84919 D3 1.97910 -0.00104 0.00482 0.00601 0.01095 1.99006 D4 -1.89158 0.00144 0.01896 0.02300 0.04183 -1.84974 D5 1.97946 -0.00106 0.00468 0.00592 0.01073 1.99019 D6 -1.89147 0.00144 0.01895 0.02296 0.04179 -1.84968 D7 -1.98095 0.00111 -0.00432 -0.00552 -0.00997 -1.99092 D8 1.89018 -0.00140 -0.01845 -0.02265 -0.04096 1.84921 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.117790 0.001800 NO RMS Displacement 0.040440 0.001200 NO Predicted change in Energy=-2.851918D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.649618 -0.373184 0.396108 2 17 0 -0.488866 1.469854 -0.640560 3 13 0 1.638036 0.345249 -0.463658 4 17 0 0.455551 -1.550341 0.445813 5 17 0 -2.999922 -1.307290 -1.030986 6 17 0 2.405192 -0.128295 -2.443480 7 35 0 -2.221183 0.215887 2.533229 8 35 0 2.860910 1.328119 1.203536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.412222 0.000000 3 Al 3.473329 2.412414 0.000000 4 Cl 2.412448 3.345699 2.412191 0.000000 5 Cl 2.175424 3.764354 4.956148 3.765674 0.000000 6 Cl 4.956281 3.765657 2.175423 3.764482 5.709678 7 Br 2.289318 3.827048 4.887908 3.826457 3.953497 8 Br 4.887866 3.826457 2.289321 3.826934 6.803515 6 7 8 6 Cl 0.000000 7 Br 6.803635 0.000000 8 Br 3.953422 5.369619 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.736673 0.488108 -0.000085 2 17 0 0.000048 0.557843 -1.672833 3 13 0 -1.736656 0.488086 0.000108 4 17 0 -0.000077 0.557682 1.672866 5 17 0 2.854740 2.354226 -0.001276 6 17 0 -2.854937 2.354075 0.001317 7 35 0 2.684861 -1.595619 0.000690 8 35 0 -2.684758 -1.595683 -0.000734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4962310 0.2445950 0.1876507 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1619.8956467805 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13111399 A.U. after 10 cycles Convg = 0.7949D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000679808 -0.000362993 -0.000405943 2 17 0.000728936 -0.002002640 0.001054354 3 13 0.000493678 -0.000097518 -0.000713421 4 17 -0.000632886 0.002242712 -0.000470010 5 17 0.000640948 0.000242531 0.000154927 6 17 -0.000538518 0.000006512 0.000452492 7 35 0.000714963 0.000147681 -0.000227468 8 35 -0.000727313 -0.000176283 0.000155070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242712 RMS 0.000790120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001431587 RMS 0.000611668 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 Trust test= 1.28D+00 RLast= 1.13D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01109 0.04366 0.06290 0.10270 0.11445 Eigenvalues --- 0.13369 0.13369 0.13471 0.13479 0.13484 Eigenvalues --- 0.16943 0.18439 0.19054 0.19417 0.20389 Eigenvalues --- 0.20500 0.21079 0.249301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.82568960D-05. Quartic linear search produced a step of 0.36161. Iteration 1 RMS(Cart)= 0.02216189 RMS(Int)= 0.00023219 Iteration 2 RMS(Cart)= 0.00020634 RMS(Int)= 0.00007174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55844 -0.00059 0.00786 -0.00800 -0.00009 4.55835 R2 4.55887 -0.00061 0.00781 -0.00810 -0.00024 4.55863 R3 4.11096 -0.00060 -0.00138 -0.00234 -0.00372 4.10724 R4 4.32618 -0.00035 0.00192 -0.00460 -0.00268 4.32351 R5 4.55880 -0.00061 0.00782 -0.00808 -0.00022 4.55858 R6 6.32246 -0.00143 -0.00236 -0.02809 -0.03059 6.29187 R7 4.55838 -0.00059 0.00788 -0.00799 -0.00006 4.55832 R8 4.11095 -0.00060 -0.00138 -0.00233 -0.00372 4.10724 R9 4.32619 -0.00035 0.00190 -0.00457 -0.00267 4.32352 A1 1.92286 0.00012 -0.00177 0.00153 -0.00031 1.92254 A2 1.90152 -0.00077 -0.00523 -0.00134 -0.00664 1.89487 A3 1.92372 0.00009 -0.00212 0.00137 -0.00082 1.92290 A4 1.90095 -0.00076 -0.00487 -0.00133 -0.00628 1.89466 A5 2.17476 0.00106 0.01248 0.00242 0.01491 2.18967 A6 1.60736 0.00021 0.00370 0.00494 0.00850 1.61586 A7 1.92373 0.00009 -0.00214 0.00137 -0.00083 1.92289 A8 1.90097 -0.00076 -0.00489 -0.00133 -0.00630 1.89467 A9 1.92297 0.00012 -0.00185 0.00153 -0.00039 1.92258 A10 1.90145 -0.00077 -0.00521 -0.00133 -0.00661 1.89484 A11 2.17469 0.00107 0.01255 0.00241 0.01497 2.18966 A12 1.60736 0.00021 0.00370 0.00494 0.00850 1.61585 D1 -1.99089 0.00037 -0.00363 -0.00345 -0.00715 -1.99804 D2 1.84919 -0.00053 -0.01479 -0.00711 -0.02183 1.82736 D3 1.99006 -0.00033 0.00396 0.00361 0.00764 1.99769 D4 -1.84974 0.00054 0.01513 0.00712 0.02218 -1.82756 D5 1.99019 -0.00034 0.00388 0.00360 0.00755 1.99774 D6 -1.84968 0.00054 0.01511 0.00711 0.02215 -1.82753 D7 -1.99092 0.00037 -0.00360 -0.00345 -0.00712 -1.99805 D8 1.84921 -0.00053 -0.01481 -0.00711 -0.02185 1.82736 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.065092 0.001800 NO RMS Displacement 0.022127 0.001200 NO Predicted change in Energy=-6.978760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.656654 -0.375513 0.395627 2 17 0 -0.489026 1.456443 -0.652787 3 13 0 1.644353 0.345780 -0.467567 4 17 0 0.450640 -1.549199 0.428325 5 17 0 -3.012732 -1.309206 -1.023243 6 17 0 2.419306 -0.123148 -2.443287 7 35 0 -2.186738 0.228903 2.537633 8 35 0 2.830951 1.325940 1.225299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.412175 0.000000 3 Al 3.487408 2.412299 0.000000 4 Cl 2.412322 3.329512 2.412160 0.000000 5 Cl 2.173458 3.762332 4.973549 3.762922 0.000000 6 Cl 4.973587 3.762897 2.173457 3.762369 5.738492 7 Br 2.287903 3.816786 4.870539 3.816620 3.965839 8 Br 4.870513 3.816606 2.287908 3.816736 6.793273 6 7 8 6 Cl 0.000000 7 Br 6.793316 0.000000 8 Br 3.965833 5.301218 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.743703 0.493763 -0.000018 2 17 0 0.000063 0.577329 -1.664747 3 13 0 -1.743705 0.493757 0.000028 4 17 0 -0.000091 0.577269 1.664765 5 17 0 2.869215 2.353103 -0.000494 6 17 0 -2.869277 2.353058 0.000505 7 35 0 2.650631 -1.606708 0.000283 8 35 0 -2.650586 -1.606740 -0.000301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4937160 0.2474212 0.1886759 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1622.4699799505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13120602 A.U. after 10 cycles Convg = 0.7221D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000648605 -0.000031248 -0.000641314 2 17 0.000424419 -0.001151097 0.000624447 3 13 -0.000800340 -0.000341635 -0.000262328 4 17 -0.000364244 0.001303065 -0.000255805 5 17 0.000166016 0.000081374 0.000098990 6 17 -0.000120106 0.000028805 0.000169063 7 35 0.000216068 0.000098727 0.000082907 8 35 -0.000170418 0.000012010 0.000184041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303065 RMS 0.000485815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000745888 RMS 0.000342686 Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 Trust test= 1.32D+00 RLast= 6.24D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00990 0.03275 0.06729 0.10270 0.11607 Eigenvalues --- 0.13215 0.13216 0.13350 0.13351 0.13813 Eigenvalues --- 0.17027 0.18440 0.19065 0.19431 0.19649 Eigenvalues --- 0.20500 0.20688 0.244901000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.23628522D-05. Quartic linear search produced a step of 0.42527. Iteration 1 RMS(Cart)= 0.01266599 RMS(Int)= 0.00005636 Iteration 2 RMS(Cart)= 0.00005615 RMS(Int)= 0.00001889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55835 -0.00073 -0.00004 -0.00630 -0.00633 4.55202 R2 4.55863 -0.00075 -0.00010 -0.00635 -0.00644 4.55219 R3 4.10724 -0.00020 -0.00158 -0.00030 -0.00188 4.10536 R4 4.32351 0.00005 -0.00114 0.00147 0.00033 4.32384 R5 4.55858 -0.00074 -0.00009 -0.00634 -0.00642 4.55216 R6 6.29187 -0.00040 -0.01301 -0.00866 -0.02171 6.27015 R7 4.55832 -0.00073 -0.00003 -0.00630 -0.00631 4.55201 R8 4.10724 -0.00020 -0.00158 -0.00030 -0.00188 4.10536 R9 4.32352 0.00005 -0.00114 0.00146 0.00032 4.32384 A1 1.92254 0.00011 -0.00013 0.00110 0.00095 1.92349 A2 1.89487 -0.00038 -0.00283 0.00016 -0.00268 1.89220 A3 1.92290 0.00010 -0.00035 0.00108 0.00072 1.92361 A4 1.89466 -0.00038 -0.00267 0.00011 -0.00258 1.89208 A5 2.18967 0.00031 0.00634 -0.00181 0.00452 2.19419 A6 1.61586 -0.00017 0.00361 -0.00015 0.00342 1.61928 A7 1.92289 0.00010 -0.00036 0.00109 0.00072 1.92361 A8 1.89467 -0.00038 -0.00268 0.00011 -0.00259 1.89208 A9 1.92258 0.00011 -0.00017 0.00111 0.00092 1.92350 A10 1.89484 -0.00038 -0.00281 0.00017 -0.00266 1.89218 A11 2.18966 0.00031 0.00637 -0.00183 0.00453 2.19419 A12 1.61585 -0.00017 0.00361 -0.00015 0.00342 1.61927 D1 -1.99804 0.00004 -0.00304 -0.00319 -0.00624 -2.00428 D2 1.82736 -0.00015 -0.00928 -0.00180 -0.01106 1.81629 D3 1.99769 -0.00002 0.00325 0.00320 0.00646 2.00416 D4 -1.82756 0.00015 0.00943 0.00174 0.01116 -1.81641 D5 1.99774 -0.00002 0.00321 0.00321 0.00644 2.00418 D6 -1.82753 0.00015 0.00942 0.00174 0.01114 -1.81639 D7 -1.99805 0.00004 -0.00303 -0.00319 -0.00624 -2.00428 D8 1.82736 -0.00015 -0.00929 -0.00179 -0.01107 1.81629 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.036372 0.001800 NO RMS Displacement 0.012660 0.001200 NO Predicted change in Energy=-2.001826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.657310 -0.376201 0.394164 2 17 0 -0.488867 1.447574 -0.659893 3 13 0 1.644487 0.345196 -0.469192 4 17 0 0.447407 -1.547735 0.417506 5 17 0 -3.020347 -1.309525 -1.016734 6 17 0 2.428359 -0.119348 -2.441334 7 35 0 -2.167490 0.235661 2.539075 8 35 0 2.813861 1.324378 1.236408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.408828 0.000000 3 Al 3.488217 2.408901 0.000000 4 Cl 2.408914 3.318023 2.408822 0.000000 5 Cl 2.172464 3.759963 4.979817 3.760200 0.000000 6 Cl 4.979831 3.760184 2.172464 3.759977 5.756249 7 Br 2.288078 3.810500 4.857246 3.810412 3.969728 8 Br 4.857232 3.810400 2.288079 3.810477 6.786168 6 7 8 6 Cl 0.000000 7 Br 6.786187 0.000000 8 Br 3.969728 5.262709 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.744107 0.497044 -0.000035 2 17 0 0.000014 0.588721 -1.659006 3 13 0 -1.744110 0.497040 0.000039 4 17 0 -0.000030 0.588698 1.659017 5 17 0 2.878111 2.350051 -0.000213 6 17 0 -2.878138 2.350032 0.000214 7 35 0 2.631366 -1.612001 0.000125 8 35 0 -2.631343 -1.612017 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4930191 0.2490971 0.1893563 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1624.5439443126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13123110 A.U. after 9 cycles Convg = 0.6442D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000597583 0.000067561 -0.000323697 2 17 0.000100699 -0.000226539 0.000180970 3 13 -0.000651370 -0.000200620 0.000001616 4 17 -0.000072468 0.000298568 -0.000006796 5 17 -0.000050355 -0.000013185 0.000013341 6 17 0.000050173 0.000012420 -0.000014528 7 35 0.000052028 0.000040311 0.000063987 8 35 -0.000026290 0.000021484 0.000085107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651370 RMS 0.000218158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000400492 RMS 0.000179097 Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 Trust test= 1.25D+00 RLast= 3.73D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00861 0.03369 0.07187 0.10270 0.11666 Eigenvalues --- 0.13151 0.13153 0.13300 0.13300 0.14094 Eigenvalues --- 0.16034 0.17057 0.18441 0.19072 0.19438 Eigenvalues --- 0.20500 0.20842 0.241891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.62718229D-06. Quartic linear search produced a step of 0.32433. Iteration 1 RMS(Cart)= 0.00788371 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55202 -0.00039 -0.00205 -0.00179 -0.00384 4.54819 R2 4.55219 -0.00040 -0.00209 -0.00181 -0.00389 4.54829 R3 4.10536 0.00003 -0.00061 0.00034 -0.00027 4.10509 R4 4.32384 0.00006 0.00011 0.00031 0.00042 4.32426 R5 4.55216 -0.00040 -0.00208 -0.00180 -0.00388 4.54828 R6 6.27015 0.00018 -0.00704 0.00301 -0.00404 6.26611 R7 4.55201 -0.00039 -0.00205 -0.00179 -0.00383 4.54819 R8 4.10536 0.00003 -0.00061 0.00034 -0.00027 4.10509 R9 4.32384 0.00006 0.00010 0.00032 0.00042 4.32426 A1 1.92349 0.00008 0.00031 0.00035 0.00066 1.92415 A2 1.89220 -0.00018 -0.00087 -0.00033 -0.00120 1.89099 A3 1.92361 0.00008 0.00023 0.00034 0.00057 1.92419 A4 1.89208 -0.00017 -0.00084 -0.00033 -0.00117 1.89091 A5 2.19419 0.00003 0.00147 -0.00085 0.00062 2.19482 A6 1.61928 -0.00021 0.00111 -0.00184 -0.00075 1.61853 A7 1.92361 0.00008 0.00023 0.00034 0.00058 1.92419 A8 1.89208 -0.00017 -0.00084 -0.00032 -0.00116 1.89091 A9 1.92350 0.00008 0.00030 0.00036 0.00065 1.92416 A10 1.89218 -0.00018 -0.00086 -0.00033 -0.00119 1.89099 A11 2.19419 0.00003 0.00147 -0.00085 0.00062 2.19481 A12 1.61927 -0.00021 0.00111 -0.00184 -0.00074 1.61853 D1 -2.00428 -0.00007 -0.00202 -0.00336 -0.00538 -2.00966 D2 1.81629 -0.00002 -0.00359 -0.00215 -0.00574 1.81056 D3 2.00416 0.00007 0.00210 0.00337 0.00547 2.00962 D4 -1.81641 0.00002 0.00362 0.00215 0.00577 -1.81064 D5 2.00418 0.00007 0.00209 0.00337 0.00546 2.00963 D6 -1.81639 0.00002 0.00361 0.00215 0.00576 -1.81063 D7 -2.00428 -0.00007 -0.00202 -0.00336 -0.00538 -2.00966 D8 1.81629 -0.00002 -0.00359 -0.00215 -0.00573 1.81056 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.022693 0.001800 NO RMS Displacement 0.007888 0.001200 NO Predicted change in Energy=-4.423904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.655479 -0.376122 0.392753 2 17 0 -0.489537 1.444206 -0.665387 3 13 0 1.642354 0.344386 -0.469553 4 17 0 0.446071 -1.549188 0.411328 5 17 0 -3.024966 -1.309289 -1.011769 6 17 0 2.434197 -0.116646 -2.439176 7 35 0 -2.155482 0.239545 2.539207 8 35 0 2.802941 1.323109 1.242597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406798 0.000000 3 Al 3.484022 2.406847 0.000000 4 Cl 2.406854 3.315884 2.406796 0.000000 5 Cl 2.172321 3.759006 4.981217 3.759104 0.000000 6 Cl 4.981225 3.759097 2.172321 3.759015 5.767353 7 Br 2.288299 3.807361 4.846358 3.807297 3.970431 8 Br 4.846353 3.807293 2.288301 3.807353 6.780575 6 7 8 6 Cl 0.000000 7 Br 6.780584 0.000000 8 Br 3.970431 5.238441 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.742011 0.498821 -0.000041 2 17 0 -0.000006 0.595916 -1.657939 3 13 0 -1.742011 0.498820 0.000043 4 17 0 0.000000 0.595905 1.657945 5 17 0 2.883670 2.346953 -0.000107 6 17 0 -2.883683 2.346945 0.000107 7 35 0 2.619225 -1.614662 0.000065 8 35 0 -2.619216 -1.614669 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4926461 0.2501403 0.1898677 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1625.8488648493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13123713 A.U. after 9 cycles Convg = 0.4968D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000261151 0.000036157 -0.000120046 2 17 -0.000020555 0.000102823 0.000001607 3 13 -0.000277507 -0.000077625 0.000019741 4 17 0.000031418 -0.000074775 0.000065886 5 17 -0.000076934 -0.000025555 -0.000002157 6 17 0.000069492 0.000007597 -0.000040886 7 35 0.000011260 0.000017634 0.000036475 8 35 0.000001673 0.000013745 0.000039381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277507 RMS 0.000092625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220404 RMS 0.000083711 Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 Trust test= 1.36D+00 RLast= 1.83D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00644 0.04518 0.06419 0.10270 0.11661 Eigenvalues --- 0.12760 0.13151 0.13167 0.13308 0.13330 Eigenvalues --- 0.14186 0.17058 0.18442 0.19072 0.19438 Eigenvalues --- 0.20500 0.20721 0.240061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16776726D-06. Quartic linear search produced a step of 0.57609. Iteration 1 RMS(Cart)= 0.00838098 RMS(Int)= 0.00001953 Iteration 2 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54819 -0.00012 -0.00221 0.00038 -0.00183 4.54636 R2 4.54829 -0.00012 -0.00224 0.00037 -0.00187 4.54642 R3 4.10509 0.00006 -0.00016 0.00027 0.00011 4.10520 R4 4.32426 0.00004 0.00024 0.00018 0.00043 4.32469 R5 4.54828 -0.00012 -0.00224 0.00037 -0.00186 4.54642 R6 6.26611 0.00022 -0.00233 0.00422 0.00188 6.26799 R7 4.54819 -0.00012 -0.00221 0.00038 -0.00182 4.54636 R8 4.10509 0.00006 -0.00016 0.00027 0.00011 4.10520 R9 4.32426 0.00004 0.00024 0.00018 0.00042 4.32468 A1 1.92415 0.00006 0.00038 0.00011 0.00049 1.92464 A2 1.89099 -0.00008 -0.00069 -0.00045 -0.00115 1.88985 A3 1.92419 0.00006 0.00033 0.00010 0.00043 1.92461 A4 1.89091 -0.00008 -0.00067 -0.00043 -0.00110 1.88982 A5 2.19482 -0.00003 0.00036 -0.00006 0.00030 2.19511 A6 1.61853 -0.00011 -0.00043 -0.00133 -0.00177 1.61676 A7 1.92419 0.00006 0.00033 0.00010 0.00043 1.92461 A8 1.89091 -0.00008 -0.00067 -0.00043 -0.00110 1.88982 A9 1.92416 0.00006 0.00038 0.00011 0.00048 1.92464 A10 1.89099 -0.00008 -0.00069 -0.00045 -0.00114 1.88985 A11 2.19481 -0.00003 0.00036 -0.00006 0.00030 2.19511 A12 1.61853 -0.00011 -0.00043 -0.00133 -0.00177 1.61676 D1 -2.00966 -0.00007 -0.00310 -0.00306 -0.00616 -2.01582 D2 1.81056 0.00000 -0.00330 -0.00263 -0.00594 1.80462 D3 2.00962 0.00007 0.00315 0.00308 0.00623 2.01585 D4 -1.81064 0.00001 0.00332 0.00266 0.00598 -1.80465 D5 2.00963 0.00007 0.00314 0.00307 0.00622 2.01585 D6 -1.81063 0.00001 0.00332 0.00266 0.00598 -1.80465 D7 -2.00966 -0.00007 -0.00310 -0.00306 -0.00616 -2.01582 D8 1.81056 0.00000 -0.00330 -0.00263 -0.00594 1.80462 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.023433 0.001800 NO RMS Displacement 0.008389 0.001200 NO Predicted change in Energy=-2.010547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.653557 -0.376008 0.391392 2 17 0 -0.490768 1.441993 -0.672008 3 13 0 1.640153 0.343597 -0.469830 4 17 0 0.445088 -1.552310 0.405033 5 17 0 -3.030319 -1.309043 -1.006179 6 17 0 2.440911 -0.113608 -2.436804 7 35 0 -2.143081 0.243568 2.539377 8 35 0 2.791673 1.321811 1.249019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.405831 0.000000 3 Al 3.479663 2.405862 0.000000 4 Cl 2.405864 3.316880 2.405832 0.000000 5 Cl 2.172380 3.758882 4.983191 3.758877 0.000000 6 Cl 4.983193 3.758875 2.172380 3.758884 5.780148 7 Br 2.288525 3.805174 4.835100 3.805157 3.970989 8 Br 4.835099 3.805156 2.288525 3.805173 6.775169 6 7 8 6 Cl 0.000000 7 Br 6.775170 0.000000 8 Br 3.970989 5.213390 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 1.739831 0.500554 -0.000031 2 17 0 -0.000008 0.603822 -1.658439 3 13 0 -1.739832 0.500553 0.000031 4 17 0 0.000007 0.603821 1.658441 5 17 0 2.890073 2.343426 -0.000006 6 17 0 -2.890075 2.343424 0.000005 7 35 0 2.606696 -1.617439 0.000008 8 35 0 -2.606694 -1.617440 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4921053 0.2511400 0.1903788 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1626.9185052099 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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(RB+HF-LYP) = -7469.13123980 A.U. after 9 cycles Convg = 0.4380D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002881 -0.000000440 0.000005791 2 17 -0.000052558 0.000170275 -0.000060004 3 13 0.000004435 0.000003787 0.000002663 4 17 0.000052822 -0.000169204 0.000062215 5 17 -0.000059122 -0.000014634 0.000009925 6 17 0.000057306 0.000010326 -0.000020273 7 35 -0.000006780 -0.000001149 0.000001393 8 35 0.000006777 0.000001039 -0.000001710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170275 RMS 0.000057169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112405 RMS 0.000043104 Search for a local minimum. Step number 13 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 Trust test= 1.33D+00 RLast= 1.80D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00443 0.03448 0.05850 0.10270 0.11646 Eigenvalues --- 0.13160 0.13163 0.13326 0.13328 0.14357 Eigenvalues --- 0.16230 0.17055 0.18444 0.19072 0.19436 Eigenvalues --- 0.20499 0.20511 0.242191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00580407D-06. Quartic linear search produced a step of 0.49191. Iteration 1 RMS(Cart)= 0.00685206 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54636 0.00005 -0.00090 0.00094 0.00005 4.54641 R2 4.54642 0.00005 -0.00092 0.00094 0.00002 4.54644 R3 4.10520 0.00004 0.00006 0.00013 0.00018 4.10539 R4 4.32469 0.00000 0.00021 0.00001 0.00022 4.32490 R5 4.54642 0.00005 -0.00092 0.00094 0.00002 4.54645 R6 6.26799 0.00011 0.00093 0.00259 0.00351 6.27150 R7 4.54636 0.00005 -0.00090 0.00094 0.00005 4.54641 R8 4.10520 0.00004 0.00005 0.00013 0.00018 4.10539 R9 4.32468 0.00000 0.00021 0.00001 0.00022 4.32490 A1 1.92464 0.00005 0.00024 0.00009 0.00033 1.92497 A2 1.88985 -0.00002 -0.00056 -0.00024 -0.00080 1.88905 A3 1.92461 0.00005 0.00021 0.00009 0.00030 1.92491 A4 1.88982 -0.00002 -0.00054 -0.00022 -0.00076 1.88906 A5 2.19511 -0.00006 0.00015 0.00002 0.00016 2.19528 A6 1.61676 -0.00001 -0.00087 -0.00056 -0.00145 1.61531 A7 1.92461 0.00005 0.00021 0.00008 0.00030 1.92491 A8 1.88982 -0.00002 -0.00054 -0.00022 -0.00076 1.88905 A9 1.92464 0.00005 0.00024 0.00008 0.00032 1.92496 A10 1.88985 -0.00002 -0.00056 -0.00024 -0.00080 1.88905 A11 2.19511 -0.00006 0.00015 0.00002 0.00017 2.19528 A12 1.61676 -0.00001 -0.00087 -0.00056 -0.00145 1.61531 D1 -2.01582 -0.00005 -0.00303 -0.00218 -0.00521 -2.02104 D2 1.80462 0.00000 -0.00292 -0.00205 -0.00497 1.79965 D3 2.01585 0.00005 0.00306 0.00218 0.00524 2.02109 D4 -1.80465 0.00000 0.00294 0.00207 0.00501 -1.79964 D5 2.01585 0.00005 0.00306 0.00218 0.00524 2.02109 D6 -1.80465 0.00000 0.00294 0.00207 0.00501 -1.79964 D7 -2.01582 -0.00005 -0.00303 -0.00218 -0.00521 -2.02104 D8 1.80462 0.00000 -0.00292 -0.00205 -0.00497 1.79965 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.018152 0.001800 NO RMS Displacement 0.006857 0.001200 NO Predicted change in Energy=-8.210292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.652530 -0.376008 0.390513 2 17 0 -0.491969 1.440559 -0.677814 3 13 0 1.638927 0.343115 -0.470121 4 17 0 0.444403 -1.555423 0.399828 5 17 0 -3.035374 -1.308916 -1.001278 6 17 0 2.447130 -0.110924 -2.434890 7 35 0 -2.133476 0.246728 2.539645 8 35 0 2.782988 1.320870 1.254116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.405855 0.000000 3 Al 3.477286 2.405875 0.000000 4 Cl 2.405874 3.318736 2.405857 0.000000 5 Cl 2.172477 3.759408 4.986023 3.759349 0.000000 6 Cl 4.986018 3.759350 2.172477 3.759404 5.792087 7 Br 2.288641 3.804184 4.826905 3.804211 3.971345 8 Br 4.826906 3.804211 2.288640 3.804188 6.771700 6 7 8 6 Cl 0.000000 7 Br 6.771695 0.000000 8 Br 3.971348 5.194034 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 -1.738643 0.501870 0.000015 2 17 0 0.000000 0.610526 1.659369 3 13 0 1.738643 0.501870 -0.000014 4 17 0 -0.000002 0.610531 -1.659367 5 17 0 -2.896047 2.340367 -0.000061 6 17 0 2.896040 2.340373 0.000062 7 35 0 -2.597015 -1.619704 0.000029 8 35 0 2.597019 -1.619701 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4916229 0.2518334 0.1907355 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1627.5405395080 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) 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(RB+HF-LYP) = -7469.13124091 A.U. after 10 cycles Convg = 0.3773D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000090623 -0.000017270 0.000033626 2 17 -0.000029234 0.000086716 -0.000039711 3 13 0.000093530 0.000024632 -0.000015362 4 17 0.000026864 -0.000092700 0.000024932 5 17 -0.000030705 0.000000623 0.000026391 6 17 0.000036866 0.000014199 0.000009270 7 35 -0.000011952 -0.000010080 -0.000017267 8 35 0.000005254 -0.000006119 -0.000021879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093530 RMS 0.000042570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088323 RMS 0.000042811 Search for a local minimum. Step number 14 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 Trust test= 1.35D+00 RLast= 1.51D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00305 0.03115 0.05630 0.10270 0.11633 Eigenvalues --- 0.13173 0.13173 0.13343 0.13344 0.14628 Eigenvalues --- 0.17052 0.18055 0.18452 0.19071 0.19434 Eigenvalues --- 0.20500 0.20784 0.243011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.10478871D-07. Quartic linear search produced a step of 0.53526. Iteration 1 RMS(Cart)= 0.00516521 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54641 0.00009 0.00002 0.00053 0.00055 4.54696 R2 4.54644 0.00009 0.00001 0.00052 0.00054 4.54698 R3 4.10539 0.00000 0.00010 -0.00003 0.00007 4.10546 R4 4.32490 -0.00002 0.00012 -0.00009 0.00003 4.32493 R5 4.54645 0.00009 0.00001 0.00052 0.00054 4.54698 R6 6.27150 -0.00001 0.00188 -0.00005 0.00182 6.27332 R7 4.54641 0.00009 0.00003 0.00053 0.00055 4.54696 R8 4.10539 0.00000 0.00010 -0.00003 0.00007 4.10546 R9 4.32490 -0.00002 0.00012 -0.00009 0.00003 4.32493 A1 1.92497 0.00004 0.00018 0.00016 0.00033 1.92530 A2 1.88905 0.00001 -0.00043 0.00001 -0.00042 1.88863 A3 1.92491 0.00004 0.00016 0.00017 0.00033 1.92524 A4 1.88906 0.00001 -0.00041 0.00001 -0.00040 1.88865 A5 2.19528 -0.00006 0.00009 -0.00014 -0.00005 2.19523 A6 1.61531 0.00004 -0.00077 0.00013 -0.00065 1.61466 A7 1.92491 0.00004 0.00016 0.00017 0.00033 1.92524 A8 1.88905 0.00001 -0.00041 0.00001 -0.00040 1.88865 A9 1.92496 0.00004 0.00017 0.00016 0.00033 1.92530 A10 1.88905 0.00001 -0.00043 0.00001 -0.00042 1.88863 A11 2.19528 -0.00006 0.00009 -0.00014 -0.00005 2.19523 A12 1.61531 0.00004 -0.00077 0.00013 -0.00065 1.61466 D1 -2.02104 -0.00003 -0.00279 -0.00124 -0.00403 -2.02507 D2 1.79965 0.00000 -0.00266 -0.00121 -0.00387 1.79578 D3 2.02109 0.00003 0.00281 0.00123 0.00404 2.02513 D4 -1.79964 0.00000 0.00268 0.00121 0.00389 -1.79575 D5 2.02109 0.00003 0.00280 0.00124 0.00404 2.02513 D6 -1.79964 0.00000 0.00268 0.00121 0.00389 -1.79575 D7 -2.02104 -0.00003 -0.00279 -0.00124 -0.00403 -2.02507 D8 1.79965 0.00000 -0.00266 -0.00121 -0.00387 1.79578 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012520 0.001800 NO RMS Displacement 0.005167 0.001200 NO Predicted change in Energy=-3.551682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.652283 -0.376113 0.390026 2 17 0 -0.492841 1.439216 -0.682273 3 13 0 1.638543 0.342885 -0.470447 4 17 0 0.443802 -1.557635 0.395680 5 17 0 -3.039867 -1.308871 -0.997197 6 17 0 2.452572 -0.108677 -2.433420 7 35 0 -2.126851 0.248923 2.539925 8 35 0 2.777025 1.320273 1.257706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406148 0.000000 3 Al 3.476623 2.406161 0.000000 4 Cl 2.406158 3.319699 2.406150 0.000000 5 Cl 2.172514 3.760120 4.989317 3.760045 0.000000 6 Cl 4.989309 3.760046 2.172513 3.760112 5.802593 7 Br 2.288656 3.803859 4.821758 3.803905 3.971341 8 Br 4.821760 3.803905 2.288655 3.803864 6.770024 6 7 8 6 Cl 0.000000 7 Br 6.770018 0.000000 8 Br 3.971345 5.180721 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 -1.738311 0.502802 0.000005 2 17 0 -0.000004 0.615726 1.659851 3 13 0 1.738312 0.502802 -0.000003 4 17 0 0.000003 0.615734 -1.659848 5 17 0 -2.901302 2.337813 -0.000085 6 17 0 2.901292 2.337821 0.000086 7 35 0 -2.590358 -1.621336 0.000043 8 35 0 2.590363 -1.621333 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4913335 0.2522445 0.1909437 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1627.8741581862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) 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(RB+HF-LYP) = -7469.13124140 A.U. after 7 cycles Convg = 0.3384D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000080030 -0.000018763 0.000019061 2 17 -0.000004914 0.000010831 -0.000009887 3 13 0.000078893 0.000016857 -0.000023223 4 17 0.000003380 -0.000015038 -0.000000461 5 17 -0.000011338 0.000007818 0.000029318 6 17 0.000020173 0.000013388 0.000021685 7 35 -0.000011921 -0.000009865 -0.000015840 8 35 0.000005757 -0.000005228 -0.000020653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080030 RMS 0.000027178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064770 RMS 0.000034958 Search for a local minimum. Step number 15 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 Trust test= 1.39D+00 RLast= 1.15D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00235 0.03751 0.05491 0.10270 0.11627 Eigenvalues --- 0.13175 0.13176 0.13347 0.13349 0.14395 Eigenvalues --- 0.15120 0.17052 0.18444 0.19071 0.19433 Eigenvalues --- 0.20500 0.21101 0.222691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.02132820D-07. Quartic linear search produced a step of 0.62952. Iteration 1 RMS(Cart)= 0.00365160 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54696 0.00006 0.00035 0.00019 0.00054 4.54750 R2 4.54698 0.00006 0.00034 0.00019 0.00053 4.54751 R3 4.10546 -0.00001 0.00004 -0.00006 -0.00002 4.10543 R4 4.32493 -0.00002 0.00002 -0.00005 -0.00003 4.32490 R5 4.54698 0.00006 0.00034 0.00019 0.00053 4.54751 R6 6.27332 -0.00006 0.00115 -0.00088 0.00026 6.27358 R7 4.54696 0.00006 0.00035 0.00019 0.00054 4.54750 R8 4.10546 -0.00001 0.00004 -0.00006 -0.00002 4.10543 R9 4.32493 -0.00001 0.00002 -0.00005 -0.00003 4.32490 A1 1.92530 0.00003 0.00021 0.00014 0.00035 1.92565 A2 1.88863 0.00002 -0.00026 0.00013 -0.00014 1.88849 A3 1.92524 0.00003 0.00021 0.00015 0.00036 1.92560 A4 1.88865 0.00001 -0.00025 0.00011 -0.00014 1.88852 A5 2.19523 -0.00005 -0.00003 -0.00022 -0.00025 2.19498 A6 1.61466 0.00004 -0.00041 0.00032 -0.00010 1.61456 A7 1.92524 0.00003 0.00021 0.00015 0.00036 1.92560 A8 1.88865 0.00001 -0.00025 0.00011 -0.00014 1.88851 A9 1.92530 0.00003 0.00021 0.00014 0.00035 1.92564 A10 1.88863 0.00002 -0.00026 0.00012 -0.00014 1.88849 A11 2.19523 -0.00005 -0.00003 -0.00022 -0.00025 2.19499 A12 1.61466 0.00004 -0.00041 0.00032 -0.00010 1.61456 D1 -2.02507 -0.00002 -0.00254 -0.00038 -0.00292 -2.02799 D2 1.79578 0.00000 -0.00244 -0.00032 -0.00276 1.79302 D3 2.02513 0.00002 0.00254 0.00036 0.00291 2.02804 D4 -1.79575 0.00000 0.00245 0.00031 0.00276 -1.79299 D5 2.02513 0.00002 0.00254 0.00036 0.00291 2.02803 D6 -1.79575 0.00000 0.00245 0.00031 0.00276 -1.79299 D7 -2.02507 -0.00002 -0.00254 -0.00038 -0.00292 -2.02799 D8 1.79578 0.00000 -0.00244 -0.00032 -0.00276 1.79302 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008280 0.001800 NO RMS Displacement 0.003652 0.001200 NO Predicted change in Energy=-1.863060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.652443 -0.376258 0.389779 2 17 0 -0.493394 1.437994 -0.685400 3 13 0 1.638607 0.342799 -0.470758 4 17 0 0.443291 -1.558979 0.392597 5 17 0 -3.043522 -1.308862 -0.994027 6 17 0 2.456954 -0.106932 -2.432344 7 35 0 -2.122712 0.250295 2.540162 8 35 0 2.773319 1.319943 1.259990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406433 0.000000 3 Al 3.476864 2.406440 0.000000 4 Cl 2.406437 3.319836 2.406434 0.000000 5 Cl 2.172502 3.760801 4.992407 3.760738 0.000000 6 Cl 4.992400 3.760739 2.172502 3.760794 5.811078 7 Br 2.288640 3.803888 4.818893 3.803930 3.971065 8 Br 4.818894 3.803931 2.288640 3.803892 6.769553 6 7 8 6 Cl 0.000000 7 Br 6.769547 0.000000 8 Br 3.971069 5.172438 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 -1.738431 0.503426 0.000000 2 17 0 -0.000005 0.619445 1.659919 3 13 0 1.738433 0.503427 0.000002 4 17 0 0.000004 0.619452 -1.659916 5 17 0 -2.905544 2.335805 -0.000074 6 17 0 2.905534 2.335813 0.000075 7 35 0 -2.586216 -1.622399 0.000038 8 35 0 2.586221 -1.622397 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912107 0.2524490 0.1910445 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1628.0274864487 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) 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(RB+HF-LYP) = -7469.13124165 A.U. after 7 cycles Convg = 0.2052D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000036730 -0.000012293 -0.000001417 2 17 0.000009297 -0.000029378 0.000010868 3 13 0.000032699 0.000003349 -0.000019963 4 17 -0.000008957 0.000029650 -0.000010260 5 17 -0.000000166 0.000008246 0.000021249 6 17 0.000007296 0.000008830 0.000019792 7 35 -0.000007395 -0.000005819 -0.000008483 8 35 0.000003956 -0.000002586 -0.000011787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036730 RMS 0.000016429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056511 RMS 0.000019671 Search for a local minimum. Step number 16 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 Trust test= 1.33D+00 RLast= 8.14D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00222 0.04324 0.05931 0.09159 0.10270 Eigenvalues --- 0.11627 0.13172 0.13174 0.13349 0.13354 Eigenvalues --- 0.14611 0.17053 0.18444 0.19071 0.19433 Eigenvalues --- 0.20500 0.20808 0.214601000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.21264879D-08. Quartic linear search produced a step of 0.48736. Iteration 1 RMS(Cart)= 0.00136916 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54750 0.00003 0.00026 -0.00005 0.00021 4.54771 R2 4.54751 0.00003 0.00026 -0.00004 0.00021 4.54772 R3 4.10543 -0.00002 -0.00001 -0.00006 -0.00007 4.10536 R4 4.32490 -0.00001 -0.00002 -0.00001 -0.00003 4.32487 R5 4.54751 0.00002 0.00026 -0.00005 0.00021 4.54772 R6 6.27358 -0.00006 0.00013 -0.00098 -0.00086 6.27272 R7 4.54750 0.00003 0.00026 -0.00005 0.00021 4.54772 R8 4.10543 -0.00002 -0.00001 -0.00006 -0.00007 4.10536 R9 4.32490 -0.00001 -0.00001 -0.00001 -0.00003 4.32487 A1 1.92565 0.00002 0.00017 0.00006 0.00023 1.92588 A2 1.88849 0.00001 -0.00007 0.00014 0.00007 1.88856 A3 1.92560 0.00002 0.00017 0.00007 0.00025 1.92585 A4 1.88852 0.00001 -0.00007 0.00013 0.00006 1.88857 A5 2.19498 -0.00003 -0.00012 -0.00016 -0.00028 2.19470 A6 1.61456 0.00003 -0.00005 0.00031 0.00026 1.61482 A7 1.92560 0.00002 0.00017 0.00008 0.00025 1.92585 A8 1.88851 0.00001 -0.00007 0.00013 0.00006 1.88857 A9 1.92564 0.00002 0.00017 0.00006 0.00023 1.92587 A10 1.88849 0.00001 -0.00007 0.00014 0.00007 1.88856 A11 2.19499 -0.00003 -0.00012 -0.00016 -0.00028 2.19471 A12 1.61456 0.00003 -0.00005 0.00031 0.00026 1.61482 D1 -2.02799 -0.00001 -0.00142 0.00033 -0.00109 -2.02908 D2 1.79302 0.00000 -0.00135 0.00036 -0.00099 1.79203 D3 2.02804 0.00001 0.00142 -0.00034 0.00107 2.02911 D4 -1.79299 0.00000 0.00135 -0.00037 0.00098 -1.79201 D5 2.02803 0.00001 0.00142 -0.00034 0.00108 2.02911 D6 -1.79299 0.00000 0.00135 -0.00037 0.00098 -1.79201 D7 -2.02799 -0.00001 -0.00142 0.00033 -0.00109 -2.02908 D8 1.79302 0.00000 -0.00135 0.00036 -0.00099 1.79203 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003748 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-7.073249D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.652741 -0.376367 0.389747 2 17 0 -0.493527 1.437317 -0.686468 3 13 0 1.638868 0.342819 -0.470940 4 17 0 0.443034 -1.559246 0.391382 5 17 0 -3.045201 -1.308874 -0.992673 6 17 0 2.458937 -0.106187 -2.431929 7 35 0 -2.121661 0.250640 2.540277 8 35 0 2.772391 1.319898 1.260604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406546 0.000000 3 Al 3.477456 2.406551 0.000000 4 Cl 2.406550 3.319383 2.406547 0.000000 5 Cl 2.172464 3.761165 4.994076 3.761128 0.000000 6 Cl 4.994072 3.761128 2.172464 3.761161 5.814933 7 Br 2.288625 3.804065 4.818454 3.804090 3.970737 8 Br 4.818455 3.804090 2.288625 3.804067 6.769940 6 7 8 6 Cl 0.000000 7 Br 6.769936 0.000000 8 Br 3.970740 5.170360 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 -1.738727 0.503636 0.000000 2 17 0 -0.000003 0.620791 1.659692 3 13 0 1.738729 0.503637 0.000001 4 17 0 0.000002 0.620795 -1.659691 5 17 0 -2.907469 2.334932 -0.000045 6 17 0 2.907464 2.334936 0.000045 7 35 0 -2.585179 -1.622704 0.000023 8 35 0 2.585181 -1.622703 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912367 0.2524567 0.1910453 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1628.0267268897 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 126 RedAO= T NBF= 126 NBsUse= 126 1.00D-06 NBFU= 126 Initial guess read from the read-write file: Initial guess 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) 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(RB+HF-LYP) = -7469.13124174 A.U. after 6 cycles Convg = 0.5877D-08 -V/T = 2.0036 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000000725 -0.000003703 -0.000009133 2 17 0.000008906 -0.000024847 0.000013126 3 13 -0.000002642 -0.000003815 -0.000008946 4 17 -0.000007488 0.000027877 -0.000005771 5 17 0.000001205 0.000004061 0.000009150 6 17 0.000002008 0.000003607 0.000009242 7 35 -0.000002061 -0.000002135 -0.000003391 8 35 0.000000798 -0.000001045 -0.000004278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027877 RMS 0.000009529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024564 RMS 0.000006869 Search for a local minimum. Step number 17 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 Trust test= 1.26D+00 RLast= 3.17D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00225 0.03325 0.05106 0.09383 0.10270 Eigenvalues --- 0.11629 0.13168 0.13171 0.13345 0.13354 Eigenvalues --- 0.14657 0.17054 0.18444 0.19071 0.19434 Eigenvalues --- 0.20382 0.20500 0.213451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69470491D-08. Quartic linear search produced a step of 0.34142. Iteration 1 RMS(Cart)= 0.00024399 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.54771 0.00000 0.00007 -0.00016 -0.00008 4.54763 R2 4.54772 0.00000 0.00007 -0.00015 -0.00008 4.54764 R3 4.10536 -0.00001 -0.00002 -0.00002 -0.00005 4.10532 R4 4.32487 0.00000 -0.00001 0.00000 -0.00001 4.32486 R5 4.54772 0.00000 0.00007 -0.00016 -0.00008 4.54764 R6 6.27272 -0.00002 -0.00029 -0.00045 -0.00074 6.27198 R7 4.54772 0.00000 0.00007 -0.00016 -0.00008 4.54763 R8 4.10536 -0.00001 -0.00002 -0.00002 -0.00005 4.10532 R9 4.32487 0.00000 -0.00001 0.00000 -0.00001 4.32486 A1 1.92588 0.00001 0.00008 0.00001 0.00009 1.92597 A2 1.88856 0.00000 0.00002 0.00006 0.00008 1.88864 A3 1.92585 0.00001 0.00009 0.00002 0.00010 1.92595 A4 1.88857 0.00000 0.00002 0.00005 0.00007 1.88864 A5 2.19470 -0.00001 -0.00009 -0.00007 -0.00016 2.19454 A6 1.61482 0.00001 0.00009 0.00011 0.00019 1.61501 A7 1.92585 0.00001 0.00009 0.00002 0.00010 1.92595 A8 1.88857 0.00000 0.00002 0.00005 0.00007 1.88864 A9 1.92587 0.00001 0.00008 0.00001 0.00009 1.92597 A10 1.88856 0.00000 0.00002 0.00006 0.00008 1.88864 A11 2.19471 -0.00001 -0.00009 -0.00007 -0.00016 2.19455 A12 1.61482 0.00001 0.00009 0.00011 0.00019 1.61501 D1 -2.02908 0.00000 -0.00037 0.00036 -0.00001 -2.02910 D2 1.79203 0.00000 -0.00034 0.00039 0.00005 1.79208 D3 2.02911 0.00000 0.00037 -0.00037 0.00000 2.02911 D4 -1.79201 0.00000 0.00033 -0.00039 -0.00006 -1.79207 D5 2.02911 0.00000 0.00037 -0.00037 0.00000 2.02911 D6 -1.79201 0.00000 0.00033 -0.00039 -0.00006 -1.79207 D7 -2.02908 0.00000 -0.00037 0.00036 -0.00001 -2.02909 D8 1.79203 0.00000 -0.00034 0.00039 0.00005 1.79208 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.463299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4065 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4065 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1725 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2886 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4066 -DE/DX = 0.0 ! ! R6 R(2,4) 3.3194 -DE/DX = 0.0 ! ! R7 R(3,4) 2.4065 -DE/DX = 0.0 ! ! R8 R(3,6) 2.1725 -DE/DX = 0.0 ! ! R9 R(3,8) 2.2886 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3447 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.2063 -DE/DX = 0.0 ! ! A3 A(4,1,5) 110.3429 -DE/DX = 0.0 ! ! A4 A(4,1,7) 108.2073 -DE/DX = 0.0 ! ! A5 A(5,1,7) 125.7473 -DE/DX = 0.0 ! ! A6 A(1,2,3) 92.5223 -DE/DX = 0.0 ! ! A7 A(2,3,6) 110.3429 -DE/DX = 0.0 ! ! A8 A(2,3,8) 108.2072 -DE/DX = 0.0 ! ! A9 A(4,3,6) 110.3445 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.2064 -DE/DX = 0.0 ! ! A11 A(6,3,8) 125.7475 -DE/DX = 0.0 ! ! A12 A(1,4,3) 92.5223 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -116.2579 -DE/DX = 0.0 ! ! D2 D(7,1,2,3) 102.6757 -DE/DX = 0.0 ! ! D3 D(5,1,4,3) 116.2597 -DE/DX = 0.0 ! ! D4 D(7,1,4,3) -102.6747 -DE/DX = 0.0 ! ! D5 D(1,2,3,6) 116.2594 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -102.6748 -DE/DX = 0.0 ! ! D7 D(6,3,4,1) -116.2578 -DE/DX = 0.0 ! ! D8 D(8,3,4,1) 102.6756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.652741 -0.376367 0.389747 2 17 0 -0.493527 1.437317 -0.686468 3 13 0 1.638868 0.342819 -0.470940 4 17 0 0.443034 -1.559246 0.391382 5 17 0 -3.045201 -1.308874 -0.992673 6 17 0 2.458937 -0.106187 -2.431929 7 35 0 -2.121661 0.250640 2.540277 8 35 0 2.772391 1.319898 1.260604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.406546 0.000000 3 Al 3.477456 2.406551 0.000000 4 Cl 2.406550 3.319383 2.406547 0.000000 5 Cl 2.172464 3.761165 4.994076 3.761128 0.000000 6 Cl 4.994072 3.761128 2.172464 3.761161 5.814933 7 Br 2.288625 3.804065 4.818454 3.804090 3.970737 8 Br 4.818455 3.804090 2.288625 3.804067 6.769940 6 7 8 6 Cl 0.000000 7 Br 6.769936 0.000000 8 Br 3.970740 5.170360 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 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 -1.738727 0.503636 0.000000 2 17 0 -0.000003 0.620791 1.659692 3 13 0 1.738729 0.503637 0.000001 4 17 0 0.000002 0.620795 -1.659691 5 17 0 -2.907469 2.334932 -0.000045 6 17 0 2.907464 2.334936 0.000045 7 35 0 -2.585179 -1.622704 0.000023 8 35 0 2.585181 -1.622703 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912367 0.2524567 0.1910453 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80919-482.80916-101.59684-101.59681-101.55119 Alpha occ. eigenvalues -- -101.55117 -61.78889 -61.78833 -56.33215 -56.33213 Alpha occ. eigenvalues -- -56.32971 -56.32969 -56.32967 -56.32965 -56.21101 Alpha occ. eigenvalues -- -56.21099 -9.53091 -9.53085 -9.48497 -9.48494 Alpha occ. eigenvalues -- -8.56456 -8.56422 -7.28966 -7.28964 -7.28787 Alpha occ. eigenvalues -- -7.28786 -7.28349 -7.28346 -7.24597 -7.24597 Alpha occ. eigenvalues -- -7.23873 -7.23873 -7.23851 -7.23851 -6.52926 Alpha occ. eigenvalues -- -6.52926 -6.51909 -6.51909 -6.51890 -6.51890 Alpha occ. eigenvalues -- -4.30151 -4.30150 -2.85444 -2.85444 -2.85418 Alpha occ. eigenvalues -- -2.85417 -2.85359 -2.85358 -2.64567 -2.64567 Alpha occ. eigenvalues -- -2.64267 -2.64266 -2.64253 -2.64252 -2.63439 Alpha occ. eigenvalues -- -2.63439 -2.63439 -2.63439 -0.91049 -0.88727 Alpha occ. eigenvalues -- -0.85037 -0.84875 -0.80187 -0.80110 -0.51943 Alpha occ. eigenvalues -- -0.50186 -0.45841 -0.43682 -0.43182 -0.41648 Alpha occ. eigenvalues -- -0.40279 -0.40249 -0.39490 -0.38004 -0.36181 Alpha occ. eigenvalues -- -0.35704 -0.35529 -0.35478 -0.33495 -0.33456 Alpha occ. eigenvalues -- -0.33346 -0.33259 Alpha virt. eigenvalues -- -0.11438 -0.09505 -0.06502 -0.01543 -0.00870 Alpha virt. eigenvalues -- -0.00681 0.01934 0.03334 0.07413 0.11625 Alpha virt. eigenvalues -- 0.12353 0.13645 0.13983 0.16297 0.17118 Alpha virt. eigenvalues -- 0.20202 0.36205 0.38725 0.39951 0.42081 Alpha virt. eigenvalues -- 0.43178 0.43670 0.44718 0.46456 0.50704 Alpha virt. eigenvalues -- 0.51523 0.52544 0.52964 0.55033 0.55561 Alpha virt. eigenvalues -- 0.56805 0.57933 0.59270 0.61176 0.63025 Alpha virt. eigenvalues -- 0.65383 0.72097 0.72707 0.81571 0.84590 Alpha virt. eigenvalues -- 6.89012 6.92381 43.14276 43.56421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.436197 0.108419 -0.066192 0.108419 0.310062 -0.003650 2 Cl 0.108419 17.242500 0.108419 -0.054470 -0.022311 -0.022312 3 Al -0.066192 0.108419 11.436196 0.108420 -0.003650 0.310062 4 Cl 0.108419 -0.054470 0.108420 17.242500 -0.022312 -0.022311 5 Cl 0.310062 -0.022311 -0.003650 -0.022312 17.021555 0.000011 6 Cl -0.003650 -0.022312 0.310062 -0.022311 0.000011 17.021555 7 Br 0.350466 -0.025176 -0.002326 -0.025175 -0.018974 -0.000003 8 Br -0.002326 -0.025175 0.350466 -0.025176 -0.000003 -0.018974 7 8 1 Al 0.350466 -0.002326 2 Cl -0.025176 -0.025175 3 Al -0.002326 0.350466 4 Cl -0.025175 -0.025176 5 Cl -0.018974 -0.000003 6 Cl -0.000003 -0.018974 7 Br 34.905536 -0.000015 8 Br -0.000015 34.905535 Mulliken atomic charges: 1 1 Al 0.758606 2 Cl -0.309896 3 Al 0.758606 4 Cl -0.309895 5 Cl -0.264378 6 Cl -0.264378 7 Br -0.184333 8 Br -0.184333 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.758606 2 Cl -0.309896 3 Al 0.758606 4 Cl -0.309895 5 Cl -0.264378 6 Cl -0.264378 7 Br -0.184333 8 Br -0.184333 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 4975.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.8491 Z= 0.0000 Tot= 0.8491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.2294 YY= -126.4852 ZZ= -116.4442 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8431 YY= -4.0989 ZZ= 5.9421 XY= 0.0000 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -112.6632 ZZZ= -0.0001 XYY= 0.0000 XXY= -49.0466 XXZ= 0.0000 XZZ= 0.0000 YZZ= -30.6477 YYZ= 0.0000 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3549.6015 YYYY= -1699.1219 ZZZZ= -585.4862 XXXY= 0.0001 XXXZ= -0.0051 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= -0.0030 ZZZY= 0.0001 XXYY= -926.1904 XXZZ= -645.1326 YYZZ= -380.0673 XXYZ= 0.0000 YYXZ= -0.0023 ZZXY= 0.0000 N-N= 1.628026726890D+03 E-N=-2.106398087059D+04 KE= 7.442165004134D+03 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|Al2Br2Cl4|PCUSER|14-Mar-2011|0||# opt b 3lyp/6-31g geom=connectivity||Al2Cl4Br2 cis opt||0,1|Al,-1.6527412186, -0.3763668604,0.3897470347|Cl,-0.4935274419,1.437317153,-0.6864681854| Al,1.6388678844,0.3428187201,-0.4709396644|Cl,0.4430341831,-1.55924642 52,0.3913824979|Cl,-3.0452008525,-1.3088741919,-0.9926734521|Cl,2.4589 368991,-0.1061873251,-2.4319292602|Br,-2.1216607257,0.2506404319,2.540 2774191|Br,2.772391272,1.3198984977,1.2606036105||Version=IA32W-G03Rev E.01|State=1-A|HF=-7469.1312417|RMSD=5.877e-009|RMSF=9.529e-006|Therma l=0.|Dipole=0.0522152,0.1260093,0.3049484|PG=C01 [X(Al2Br2Cl4)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 14 minutes 42.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 14:26:11 2011.