Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86651/Gau-28318.inp" -scrdir="/home/scan-user-1/run/86651/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28319. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6366494.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.07958 -0.65744 0. Al -1.48497 1.88498 -0.59876 Cl -3.74151 -1.80393 1.80693 Cl -0.68958 -0.65744 0. Br -1.13886 2.41437 -2.90355 Cl -4.27458 1.41236 0. Br -3.78584 -1.8807 -1.92793 Cl -0.57352 3.39796 0.77883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,6) 2.39 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.7304 estimate D2E/DX2 ! ! R6 R(2,5) 2.39 estimate D2E/DX2 ! ! R7 R(2,6) 2.892 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 107.1877 estimate D2E/DX2 ! ! A2 A(3,1,6) 107.1877 estimate D2E/DX2 ! ! A3 A(3,1,7) 107.5431 estimate D2E/DX2 ! ! A4 A(4,1,6) 120.0 estimate D2E/DX2 ! ! A5 A(4,1,7) 107.1877 estimate D2E/DX2 ! ! A6 A(6,1,7) 107.1877 estimate D2E/DX2 ! ! A7 A(4,2,5) 112.0577 estimate D2E/DX2 ! ! A8 A(4,2,6) 94.785 estimate D2E/DX2 ! ! A9 A(4,2,8) 112.0577 estimate D2E/DX2 ! ! A10 A(5,2,6) 112.0577 estimate D2E/DX2 ! ! A11 A(5,2,8) 112.6151 estimate D2E/DX2 ! ! A12 A(6,2,8) 112.0577 estimate D2E/DX2 ! ! A13 A(1,4,2) 73.0638 estimate D2E/DX2 ! ! A14 A(1,6,2) 70.0765 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -135.647 estimate D2E/DX2 ! ! D2 D(6,1,4,2) -13.2521 estimate D2E/DX2 ! ! D3 D(7,1,4,2) 109.1429 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 135.1168 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 12.7218 estimate D2E/DX2 ! ! D6 D(7,1,6,2) -109.6731 estimate D2E/DX2 ! ! D7 D(5,2,4,1) -106.6619 estimate D2E/DX2 ! ! D8 D(6,2,4,1) 9.4761 estimate D2E/DX2 ! ! D9 D(8,2,4,1) 125.6141 estimate D2E/DX2 ! ! D10 D(4,2,6,1) -9.6438 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 106.4942 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -125.7817 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.079585 -0.657439 0.000000 2 13 0 -1.484968 1.884984 -0.598759 3 17 0 -3.741512 -1.803931 1.806934 4 17 0 -0.689585 -0.657439 0.000000 5 35 0 -1.138862 2.414367 -2.903551 6 17 0 -4.274585 1.412361 0.000000 7 35 0 -3.785837 -1.880705 -1.927934 8 17 0 -0.573522 3.397963 0.778834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.060267 0.000000 3 Cl 2.240000 4.948479 0.000000 4 Cl 2.390000 2.730396 3.727427 0.000000 5 Br 4.651130 2.390000 6.837872 4.250700 0.000000 6 Cl 2.390000 2.892031 3.727427 4.139601 4.389463 7 Br 2.390000 4.608809 3.735920 3.847088 5.138672 8 Cl 4.830447 2.240000 6.176799 4.131142 3.853184 6 7 8 6 Cl 0.000000 7 Br 3.847088 0.000000 8 Cl 4.271658 6.746102 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.457943 0.514834 0.002444 2 13 0 -1.601946 0.562092 -0.006282 3 17 0 3.132231 2.001441 -0.063583 4 17 0 0.221894 0.752522 -2.029252 5 35 0 -2.705958 -1.557575 0.010255 6 17 0 0.359048 0.781806 2.107973 7 35 0 2.431472 -1.667838 -0.014380 8 17 0 -3.037936 2.281256 -0.003711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4644767 0.2358725 0.1920458 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.9871704074 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2082 LenP2D= 5647. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.16D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.63941794 A.U. after 16 cycles NFock= 16 Conv=0.40D-09 -V/T= 2.0108 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.65493-101.64329-101.61688-101.56700 -56.22969 Alpha occ. eigenvalues -- -56.18477 -9.55136 -9.53940 -9.51388 -9.46488 Alpha occ. eigenvalues -- -7.31071 -7.30724 -7.30287 -7.29902 -7.29504 Alpha occ. eigenvalues -- -7.29106 -7.27497 -7.26672 -7.26660 -7.22532 Alpha occ. eigenvalues -- -7.21803 -7.21787 -4.32833 -4.28698 -2.88062 Alpha occ. eigenvalues -- -2.87979 -2.87866 -2.83938 -2.83824 -2.83720 Alpha occ. eigenvalues -- -0.90259 -0.88632 -0.86761 -0.84931 -0.82333 Alpha occ. eigenvalues -- -0.80708 -0.52415 -0.49452 -0.44253 -0.43541 Alpha occ. eigenvalues -- -0.42526 -0.42277 -0.40619 -0.39522 -0.39385 Alpha occ. eigenvalues -- -0.37580 -0.37443 -0.36437 -0.35354 -0.35034 Alpha occ. eigenvalues -- -0.33480 -0.33240 -0.31327 -0.31008 Alpha virt. eigenvalues -- -0.21846 -0.13187 -0.09529 -0.06272 -0.04853 Alpha virt. eigenvalues -- -0.00018 0.00963 0.02971 0.04131 0.04270 Alpha virt. eigenvalues -- 0.04669 0.06249 0.06282 0.07440 0.16283 Alpha virt. eigenvalues -- 0.24457 0.26609 0.30288 0.31557 0.32425 Alpha virt. eigenvalues -- 0.33761 0.36448 0.43337 0.45032 0.46196 Alpha virt. eigenvalues -- 0.46393 0.48121 0.49108 0.58760 0.60004 Alpha virt. eigenvalues -- 0.61916 0.63180 0.65638 0.66282 0.67107 Alpha virt. eigenvalues -- 0.70511 0.72772 0.73296 0.76048 0.76267 Alpha virt. eigenvalues -- 0.77263 0.82887 0.89735 0.93715 4.54128 Alpha virt. eigenvalues -- 4.55410 4.56181 4.59552 4.60005 4.61453 Alpha virt. eigenvalues -- 4.62272 4.64446 5.85014 5.87350 5.90650 Alpha virt. eigenvalues -- 5.91413 5.92472 5.94135 5.95565 5.97592 Alpha virt. eigenvalues -- 5.98405 5.99654 6.00065 6.01478 6.25415 Alpha virt. eigenvalues -- 6.96251 8.64775 8.68827 8.77392 8.87109 Alpha virt. eigenvalues -- 121.96994 122.04532 218.21149 218.26520 218.34222 Alpha virt. eigenvalues -- 218.42673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.530749 -0.125176 0.285978 0.091753 -0.014528 0.106359 2 Al -0.125176 11.540104 -0.002572 0.105998 0.271098 0.103333 3 Cl 0.285978 -0.002572 17.136713 -0.014639 0.000222 -0.015052 4 Cl 0.091753 0.105998 -0.014639 17.145353 -0.007639 -0.007417 5 Br -0.014528 0.271098 0.000222 -0.007639 6.957886 -0.005116 6 Cl 0.106359 0.103333 -0.015052 -0.007417 -0.005116 17.130236 7 Br 0.293909 -0.014720 -0.028971 -0.020867 0.003390 -0.021456 8 Cl -0.004788 0.274957 0.000001 -0.005191 -0.022799 -0.003489 7 8 1 Al 0.293909 -0.004788 2 Al -0.014720 0.274957 3 Cl -0.028971 0.000001 4 Cl -0.020867 -0.005191 5 Br 0.003390 -0.022799 6 Cl -0.021456 -0.003489 7 Br 7.049697 0.000132 8 Cl 0.000132 17.063845 Mulliken charges: 1 1 Al 0.835744 2 Al 0.846977 3 Cl -0.361681 4 Cl -0.287350 5 Br -0.182514 6 Cl -0.287398 7 Br -0.261112 8 Cl -0.302667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.835744 2 Al 0.846977 3 Cl -0.361681 4 Cl -0.287350 5 Br -0.182514 6 Cl -0.287398 7 Br -0.261112 8 Cl -0.302667 Electronic spatial extent (au): = 3286.9069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4985 Y= 0.0441 Z= -0.1560 Tot= 3.5023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.7812 YY= -118.6810 ZZ= -111.3887 XY= -0.6559 XZ= 0.1456 YZ= -0.0439 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4975 YY= -0.3974 ZZ= 6.8949 XY= -0.6559 XZ= 0.1456 YZ= -0.0439 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.1710 YYY= -134.4913 ZZZ= -1.5967 XYY= -12.4760 XXY= -63.8775 XXZ= 0.4543 XZZ= -6.1677 YZZ= -41.3878 YYZ= -0.0398 XYZ= 0.2794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3376.1034 YYYY= -1492.2703 ZZZZ= -810.9755 XXXY= -5.4616 XXXZ= 1.8813 YYYX= 11.0055 YYYZ= 0.4098 ZZZX= -2.6916 ZZZY= -0.6841 XXYY= -850.4851 XXZZ= -657.6950 YYZZ= -384.9810 XXYZ= 1.3660 YYXZ= 0.2354 ZZXY= 1.1618 N-N= 7.589871704074D+02 E-N=-7.097315041773D+03 KE= 2.327571710245D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2082 LenP2D= 5647. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.033041922 -0.047582057 0.006600896 2 13 0.016178980 0.022560984 -0.007048505 3 17 0.007177278 0.011517751 -0.006600543 4 17 -0.015529578 0.030358197 -0.004725771 5 35 -0.006616169 -0.009396561 0.017936964 6 17 0.036031166 -0.001475709 -0.004605381 7 35 0.006747743 0.010875039 0.005381428 8 17 -0.010947499 -0.016857644 -0.006939087 ------------------------------------------------------------------- Cartesian Forces: Max 0.047582057 RMS 0.018317870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041355560 RMS 0.014700823 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.05178 0.05821 0.06609 0.08882 Eigenvalues --- 0.08882 0.11960 0.12297 0.12865 0.13883 Eigenvalues --- 0.14958 0.15013 0.16634 0.17088 0.17088 Eigenvalues --- 0.20244 0.20257 0.24928 RFO step: Lambda=-3.70479241D-02 EMin= 3.05842374D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05741521 RMS(Int)= 0.00263139 Iteration 2 RMS(Cart)= 0.00222339 RMS(Int)= 0.00117314 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00117314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01334 0.00000 -0.04497 -0.04497 4.18802 R2 4.51645 0.00005 0.00000 -0.00961 -0.00867 4.50778 R3 4.51645 -0.00431 0.00000 -0.02850 -0.02752 4.48892 R4 4.51645 -0.01190 0.00000 -0.06627 -0.06627 4.45018 R5 5.15970 -0.01539 0.00000 -0.10101 -0.10185 5.05785 R6 4.51645 -0.02034 0.00000 -0.11324 -0.11324 4.40320 R7 5.46515 -0.01556 0.00000 -0.11733 -0.11816 5.34699 R8 4.23299 -0.02011 0.00000 -0.06778 -0.06778 4.16521 A1 1.87078 0.00876 0.00000 0.01957 0.01736 1.88814 A2 1.87078 0.01039 0.00000 0.02461 0.02222 1.89300 A3 1.87698 0.01449 0.00000 0.07639 0.07505 1.95204 A4 2.09440 -0.04136 0.00000 -0.12325 -0.12241 1.97199 A5 1.87078 0.00559 0.00000 0.00930 0.00688 1.87765 A6 1.87078 0.00732 0.00000 0.01408 0.01145 1.88223 A7 1.95578 0.00232 0.00000 -0.00275 -0.00321 1.95257 A8 1.65431 -0.02068 0.00000 -0.04187 -0.04463 1.60968 A9 1.95578 0.00068 0.00000 -0.00443 -0.00413 1.95164 A10 1.95578 0.00035 0.00000 -0.01029 -0.01056 1.94522 A11 1.96550 0.01328 0.00000 0.05431 0.05413 2.01963 A12 1.95578 -0.00127 0.00000 -0.01166 -0.01117 1.94461 A13 1.27520 0.03128 0.00000 0.08233 0.08323 1.35843 A14 1.22307 0.03063 0.00000 0.08422 0.08538 1.30845 D1 -2.36749 0.01181 0.00000 0.05649 0.05587 -2.31161 D2 -0.23129 0.00343 0.00000 0.01707 0.01566 -0.21563 D3 1.90490 -0.01193 0.00000 -0.04579 -0.04500 1.85990 D4 2.35823 -0.01285 0.00000 -0.05904 -0.05872 2.29951 D5 0.22204 -0.00368 0.00000 -0.01717 -0.01572 0.20632 D6 -1.91416 0.01252 0.00000 0.04802 0.04760 -1.86656 D7 -1.86160 0.01069 0.00000 0.03465 0.03458 -1.82702 D8 0.16539 0.00158 0.00000 0.00172 0.00087 0.16626 D9 2.19238 -0.00983 0.00000 -0.03321 -0.03372 2.15865 D10 -0.16832 -0.00150 0.00000 -0.00154 -0.00070 -0.16901 D11 1.85867 -0.00899 0.00000 -0.02824 -0.02797 1.83071 D12 -2.19531 0.00829 0.00000 0.02743 0.02773 -2.16758 Item Value Threshold Converged? Maximum Force 0.041356 0.000015 NO RMS Force 0.014701 0.000010 NO Maximum Displacement 0.185657 0.000060 NO RMS Displacement 0.057414 0.000040 NO Predicted change in Energy=-1.880515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.123044 -0.726741 -0.000503 2 13 0 -1.458419 1.921377 -0.616107 3 17 0 -3.736430 -1.792090 1.843502 4 17 0 -0.741761 -0.588253 -0.022976 5 35 0 -1.154256 2.399929 -2.876135 6 17 0 -4.176339 1.402265 -0.024893 7 35 0 -3.786730 -1.882464 -1.942031 8 17 0 -0.591477 3.376138 0.794667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.187864 0.000000 3 Cl 2.216204 5.002884 0.000000 4 Cl 2.385413 2.676499 3.728405 0.000000 5 Br 4.682035 2.330076 6.820235 4.152096 0.000000 6 Cl 2.375435 2.829506 3.726704 3.969697 4.272926 7 Br 2.354932 4.652775 3.786945 3.824865 5.112862 8 Cl 4.886179 2.204132 6.140143 4.050620 3.839856 6 7 8 6 Cl 0.000000 7 Br 3.823174 0.000000 8 Cl 4.173618 6.734393 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.532413 0.506158 0.005611 2 13 0 -1.655205 0.541619 -0.012009 3 17 0 3.111512 2.059993 -0.054463 4 17 0 0.182881 0.740480 -1.947349 5 35 0 -2.671500 -1.555045 0.007893 6 17 0 0.300793 0.762852 2.020534 7 35 0 2.440097 -1.666732 -0.013466 8 17 0 -3.024869 2.268503 -0.002354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4736961 0.2396598 0.1925529 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 765.6346453444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2082 LenP2D= 5663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.19D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000619 0.000697 -0.003075 Ang= -0.37 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.66282898 A.U. after 13 cycles NFock= 13 Conv=0.21D-09 -V/T= 2.0107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2082 LenP2D= 5663. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.024906760 -0.035460095 0.006039605 2 13 0.008261532 0.011020857 -0.000215265 3 17 0.005132801 0.008030437 -0.005135414 4 17 -0.013924935 0.027984320 -0.004545579 5 35 -0.004548207 -0.006341620 0.008766666 6 17 0.033073344 -0.000681969 -0.004473911 7 35 0.004341750 0.006753984 0.003198613 8 17 -0.007429524 -0.011305914 -0.003634716 ------------------------------------------------------------------- Cartesian Forces: Max 0.035460095 RMS 0.014056300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034436280 RMS 0.011866926 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.34D-02 DEPred=-1.88D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7318D-01 Trust test= 1.24D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10806548 RMS(Int)= 0.01446262 Iteration 2 RMS(Cart)= 0.01284268 RMS(Int)= 0.00656842 Iteration 3 RMS(Cart)= 0.00007952 RMS(Int)= 0.00656824 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00656824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18802 -0.00955 -0.08993 0.00000 -0.08993 4.09808 R2 4.50778 0.00081 -0.01734 0.00000 -0.01312 4.49466 R3 4.48892 -0.00244 -0.05505 0.00000 -0.05051 4.43841 R4 4.45018 -0.00718 -0.13254 0.00000 -0.13254 4.31764 R5 5.05785 -0.01573 -0.20370 0.00000 -0.20773 4.85012 R6 4.40320 -0.01040 -0.22648 0.00000 -0.22648 4.17672 R7 5.34699 -0.01631 -0.23631 0.00000 -0.24014 5.10685 R8 4.16521 -0.01271 -0.13556 0.00000 -0.13556 4.02965 A1 1.88814 0.00652 0.03472 0.00000 0.02179 1.90993 A2 1.89300 0.00793 0.04445 0.00000 0.03015 1.92316 A3 1.95204 0.00982 0.15011 0.00000 0.14193 2.09397 A4 1.97199 -0.03444 -0.24482 0.00000 -0.23878 1.73321 A5 1.87765 0.00421 0.01375 0.00000 0.00063 1.87828 A6 1.88223 0.00570 0.02290 0.00000 0.00822 1.89045 A7 1.95257 0.00152 -0.00641 0.00000 -0.00947 1.94310 A8 1.60968 -0.01770 -0.08927 0.00000 -0.10455 1.50513 A9 1.95164 0.00030 -0.00826 0.00000 -0.00795 1.94370 A10 1.94522 -0.00011 -0.02112 0.00000 -0.02288 1.92233 A11 2.01963 0.01117 0.10826 0.00000 0.10703 2.12667 A12 1.94461 -0.00124 -0.02234 0.00000 -0.02063 1.92398 A13 1.35843 0.02625 0.16646 0.00000 0.17038 1.52881 A14 1.30845 0.02584 0.17077 0.00000 0.17657 1.48502 D1 -2.31161 0.00936 0.11175 0.00000 0.10643 -2.20518 D2 -0.21563 0.00220 0.03132 0.00000 0.02423 -0.19140 D3 1.85990 -0.00849 -0.09001 0.00000 -0.08408 1.77582 D4 2.29951 -0.01046 -0.11745 0.00000 -0.11372 2.18579 D5 0.20632 -0.00238 -0.03144 0.00000 -0.02413 0.18219 D6 -1.86656 0.00929 0.09519 0.00000 0.09107 -1.77549 D7 -1.82702 0.00895 0.06916 0.00000 0.06847 -1.75855 D8 0.16626 0.00107 0.00173 0.00000 -0.00201 0.16425 D9 2.15865 -0.00831 -0.06745 0.00000 -0.06978 2.08887 D10 -0.16901 -0.00099 -0.00139 0.00000 0.00219 -0.16682 D11 1.83071 -0.00731 -0.05594 0.00000 -0.05398 1.77672 D12 -2.16758 0.00689 0.05546 0.00000 0.05645 -2.11112 Item Value Threshold Converged? Maximum Force 0.034436 0.000015 NO RMS Force 0.011867 0.000010 NO Maximum Displacement 0.383708 0.000060 NO RMS Displacement 0.114910 0.000040 NO Predicted change in Energy=-3.088262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.203953 -0.853172 -0.000156 2 13 0 -1.407439 1.990173 -0.648153 3 17 0 -3.723079 -1.761560 1.899376 4 17 0 -0.860940 -0.450078 -0.070386 5 35 0 -1.182776 2.373482 -2.813264 6 17 0 -3.973290 1.364691 -0.075185 7 35 0 -3.787525 -1.882054 -1.954931 8 17 0 -0.629453 3.328678 0.818224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425197 0.000000 3 Cl 2.168613 5.091915 0.000000 4 Cl 2.378472 2.566574 3.713730 0.000000 5 Br 4.733923 2.210227 6.764665 3.949614 0.000000 6 Cl 2.348708 2.702427 3.706068 3.602795 4.037537 7 Br 2.284797 4.729337 3.856728 3.763903 5.062711 8 Cl 4.978521 2.132397 6.053919 3.888728 3.795559 6 7 8 6 Cl 0.000000 7 Br 3.756236 0.000000 8 Cl 3.979531 6.694441 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.669227 0.492464 0.012178 2 13 0 -1.755781 0.498732 -0.023223 3 17 0 3.058595 2.156786 -0.038543 4 17 0 0.111161 0.707774 -1.771974 5 35 0 -2.605498 -1.541426 0.005753 6 17 0 0.198992 0.719024 1.829732 7 35 0 2.455964 -1.652476 -0.011836 8 17 0 -2.994696 2.234123 0.001756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4980764 0.2477796 0.1943480 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 782.0643686134 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2098 LenP2D= 5709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.20D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000964 0.001013 -0.005955 Ang= -0.70 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.69094648 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2098 LenP2D= 5709. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008473169 -0.011118411 0.005991029 2 13 -0.008600561 -0.014097509 0.019075263 3 17 0.000817618 0.000706063 0.000955694 4 17 -0.006499740 0.019800986 -0.003208377 5 35 0.000428051 0.001541402 -0.020896420 6 17 0.022540040 0.003569150 -0.003422408 7 35 -0.001250918 -0.002895324 -0.005534057 8 17 0.001038681 0.002493643 0.007039276 ------------------------------------------------------------------- Cartesian Forces: Max 0.022540040 RMS 0.009966041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020781341 RMS 0.007547476 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.03683 0.05995 0.08781 0.09407 Eigenvalues --- 0.09766 0.11679 0.12008 0.12488 0.12733 Eigenvalues --- 0.12927 0.15556 0.15786 0.16361 0.16997 Eigenvalues --- 0.17160 0.18210 0.21809 RFO step: Lambda=-1.79188379D-02 EMin= 2.98055329D-03 Quartic linear search produced a step of 0.37226. Iteration 1 RMS(Cart)= 0.10733664 RMS(Int)= 0.02421451 Iteration 2 RMS(Cart)= 0.02173568 RMS(Int)= 0.00450554 Iteration 3 RMS(Cart)= 0.00010041 RMS(Int)= 0.00450478 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00450478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09808 0.00035 -0.03348 -0.00341 -0.03689 4.06119 R2 4.49466 0.00284 -0.00488 0.01043 0.00814 4.50280 R3 4.43841 0.00203 -0.01880 0.00519 -0.01050 4.42791 R4 4.31764 0.00636 -0.04934 0.07321 0.02388 4.34152 R5 4.85012 -0.01292 -0.07733 -0.17378 -0.25405 4.59607 R6 4.17672 0.02078 -0.08431 0.24051 0.15620 4.33292 R7 5.10685 -0.01457 -0.08940 -0.22658 -0.31847 4.78837 R8 4.02965 0.00678 -0.05046 0.03525 -0.01521 4.01443 A1 1.90993 0.00276 0.00811 0.00903 0.00799 1.91792 A2 1.92316 0.00373 0.01123 0.01705 0.01750 1.94065 A3 2.09397 0.00126 0.05284 0.03456 0.08182 2.17578 A4 1.73321 -0.01895 -0.08889 -0.13387 -0.21607 1.51714 A5 1.87828 0.00311 0.00023 0.01631 0.01046 1.88874 A6 1.89045 0.00417 0.00306 0.02454 0.01965 1.91010 A7 1.94310 0.00075 -0.00353 -0.00342 -0.00939 1.93371 A8 1.50513 -0.00889 -0.03892 -0.02770 -0.07817 1.42696 A9 1.94370 -0.00069 -0.00296 -0.00970 -0.01232 1.93138 A10 1.92233 -0.00019 -0.00852 -0.01304 -0.02294 1.89940 A11 2.12667 0.00572 0.03984 0.04580 0.08480 2.21147 A12 1.92398 -0.00142 -0.00768 -0.01717 -0.02324 1.90074 A13 1.52881 0.01385 0.06342 0.07803 0.14283 1.67164 A14 1.48502 0.01392 0.06573 0.08787 0.15732 1.64234 D1 -2.20518 0.00421 0.03962 0.06103 0.09485 -2.11033 D2 -0.19140 0.00046 0.00902 0.02054 0.02607 -0.16533 D3 1.77582 -0.00183 -0.03130 -0.00282 -0.03064 1.74518 D4 2.18579 -0.00522 -0.04233 -0.06699 -0.10498 2.08081 D5 0.18219 -0.00052 -0.00898 -0.01874 -0.02396 0.15823 D6 -1.77549 0.00281 0.03390 0.01247 0.04454 -1.73095 D7 -1.75855 0.00440 0.02549 0.01906 0.04372 -1.71484 D8 0.16425 0.00077 -0.00075 -0.00608 -0.01009 0.15417 D9 2.08887 -0.00431 -0.02598 -0.03616 -0.06419 2.02468 D10 -0.16682 -0.00070 0.00081 0.00670 0.01043 -0.15640 D11 1.77672 -0.00318 -0.02010 -0.00809 -0.02644 1.75028 D12 -2.11112 0.00343 0.02102 0.02858 0.05057 -2.06055 Item Value Threshold Converged? Maximum Force 0.020781 0.000015 NO RMS Force 0.007547 0.000010 NO Maximum Displacement 0.395337 0.000060 NO RMS Displacement 0.113899 0.000040 NO Predicted change in Energy=-1.452796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.263150 -0.940557 0.006361 2 13 0 -1.378899 2.025341 -0.636154 3 17 0 -3.710276 -1.729148 1.954898 4 17 0 -0.967405 -0.312531 -0.106712 5 35 0 -1.188313 2.395048 -2.890996 6 17 0 -3.764086 1.345053 -0.117765 7 35 0 -3.828417 -1.955972 -1.975456 8 17 0 -0.667909 3.282926 0.921349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.572083 0.000000 3 Cl 2.149091 5.122993 0.000000 4 Cl 2.382782 2.432135 3.712194 0.000000 5 Br 4.881177 2.292884 6.844850 3.889990 0.000000 6 Cl 2.343151 2.533898 3.708036 3.251020 3.927838 7 Br 2.297432 4.862584 3.938666 3.791898 5.171048 8 Cl 5.040862 2.124346 5.953580 3.751523 3.948813 6 7 8 6 Cl 0.000000 7 Br 3.788393 0.000000 8 Cl 3.797556 6.769516 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.768930 0.495002 0.023434 2 13 0 -1.802506 0.527106 -0.036519 3 17 0 3.026607 2.237180 -0.017267 4 17 0 0.045084 0.701380 -1.608563 5 35 0 -2.635661 -1.608612 0.006852 6 17 0 0.087489 0.701813 1.642181 7 35 0 2.534983 -1.670678 -0.010992 8 17 0 -2.926225 2.329494 0.002179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4948770 0.2486601 0.1882993 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.6011536165 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2100 LenP2D= 5710. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.27D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000790 0.001453 -0.002685 Ang= -0.36 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70378189 A.U. after 12 cycles NFock= 12 Conv=0.28D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2100 LenP2D= 5710. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001563625 -0.002491241 -0.002716234 2 13 -0.010454730 -0.012429954 -0.004169244 3 17 -0.001236454 -0.002327299 0.003290076 4 17 0.005487665 0.004309286 -0.001726863 5 35 0.000511024 0.000647636 0.001240470 6 17 0.004630744 0.007937928 -0.002362106 7 35 -0.001097537 -0.002014810 -0.000007816 8 17 0.003722912 0.006368454 0.006451716 ------------------------------------------------------------------- Cartesian Forces: Max 0.012429954 RMS 0.004831375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009745568 RMS 0.002823123 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.28D-02 DEPred=-1.45D-02 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 5.83D-01 DXNew= 8.4853D-01 1.7503D+00 Trust test= 8.83D-01 RLast= 5.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.04036 0.06347 0.08884 0.10753 Eigenvalues --- 0.11295 0.11418 0.11639 0.11955 0.12621 Eigenvalues --- 0.12698 0.12836 0.13759 0.17079 0.17284 Eigenvalues --- 0.18012 0.18178 0.21899 RFO step: Lambda=-2.93127423D-03 EMin= 2.82988775D-03 Quartic linear search produced a step of 0.05422. Iteration 1 RMS(Cart)= 0.11256652 RMS(Int)= 0.00404869 Iteration 2 RMS(Cart)= 0.00441472 RMS(Int)= 0.00105019 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00105019 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06119 0.00409 -0.00200 0.02355 0.02155 4.08274 R2 4.50280 0.00512 0.00044 0.03505 0.03553 4.53833 R3 4.42791 0.00564 -0.00057 0.04493 0.04443 4.47234 R4 4.34152 0.00117 0.00129 0.01053 0.01183 4.35335 R5 4.59607 -0.00313 -0.01378 -0.04774 -0.06156 4.53451 R6 4.33292 -0.00107 0.00847 -0.01898 -0.01051 4.32241 R7 4.78837 -0.00640 -0.01727 -0.11648 -0.13381 4.65456 R8 4.01443 0.00975 -0.00082 0.05702 0.05619 4.07063 A1 1.91792 0.00063 0.00043 0.00235 0.00275 1.92067 A2 1.94065 0.00090 0.00095 0.00408 0.00406 1.94471 A3 2.17578 -0.00308 0.00444 -0.01582 -0.01162 2.16416 A4 1.51714 -0.00106 -0.01172 -0.01260 -0.02634 1.49080 A5 1.88874 0.00162 0.00057 0.01112 0.01216 1.90089 A6 1.91010 0.00176 0.00107 0.01261 0.01483 1.92492 A7 1.93371 0.00012 -0.00051 -0.00256 -0.00355 1.93016 A8 1.42696 0.00290 -0.00424 0.03464 0.02816 1.45512 A9 1.93138 0.00026 -0.00067 0.00057 0.00067 1.93204 A10 1.89940 0.00033 -0.00124 0.00023 -0.00143 1.89796 A11 2.21147 -0.00203 0.00460 -0.01559 -0.01111 2.20036 A12 1.90074 0.00043 -0.00126 0.00296 0.00265 1.90339 A13 1.67164 -0.00124 0.00774 -0.00353 0.00171 1.67335 A14 1.64234 -0.00048 0.00853 0.01138 0.01757 1.65990 D1 -2.11033 -0.00002 0.00514 0.10115 0.10554 -2.00479 D2 -0.16533 0.00060 0.00141 0.10107 0.10048 -0.06485 D3 1.74518 0.00221 -0.00166 0.11087 0.10797 1.85315 D4 2.08081 -0.00012 -0.00569 -0.09632 -0.10218 1.97863 D5 0.15823 -0.00046 -0.00130 -0.09424 -0.09513 0.06309 D6 -1.73095 -0.00191 0.00241 -0.10234 -0.09937 -1.83032 D7 -1.71484 -0.00160 0.00237 -0.10221 -0.10017 -1.81500 D8 0.15417 -0.00023 -0.00055 -0.08966 -0.09164 0.06253 D9 2.02468 0.00123 -0.00348 -0.07439 -0.07883 1.94585 D10 -0.15640 0.00024 0.00057 0.09116 0.09303 -0.06337 D11 1.75028 0.00126 -0.00143 0.09921 0.09816 1.84844 D12 -2.06055 -0.00093 0.00274 0.07985 0.08339 -1.97716 Item Value Threshold Converged? Maximum Force 0.009746 0.000015 NO RMS Force 0.002823 0.000010 NO Maximum Displacement 0.266800 0.000060 NO RMS Displacement 0.112734 0.000040 NO Predicted change in Energy=-1.762220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.267694 -0.950564 -0.008057 2 13 0 -1.393180 2.015730 -0.634709 3 17 0 -3.653895 -1.628572 2.006610 4 17 0 -0.963928 -0.310857 -0.233950 5 35 0 -1.125858 2.512873 -2.851291 6 17 0 -3.734863 1.357086 -0.248034 7 35 0 -3.913140 -2.097156 -1.899014 8 17 0 -0.715898 3.211619 1.023968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.564463 0.000000 3 Cl 2.160492 5.036698 0.000000 4 Cl 2.401581 2.399557 3.740642 0.000000 5 Br 4.966572 2.287323 6.865984 3.853588 0.000000 6 Cl 2.366661 2.463089 3.742209 3.234241 3.862602 7 Br 2.303691 4.986431 3.942167 3.828989 5.470662 8 Cl 4.990041 2.154082 5.746726 3.748562 3.959033 6 7 8 6 Cl 0.000000 7 Br 3.832663 0.000000 8 Cl 3.764497 6.851954 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.765084 0.490656 0.026068 2 13 0 -1.798882 0.488768 -0.033435 3 17 0 2.886300 2.337173 -0.005197 4 17 0 0.008513 0.566369 -1.609879 5 35 0 -2.742560 -1.594433 0.006498 6 17 0 0.021218 0.565155 1.624338 7 35 0 2.728076 -1.601816 -0.008595 8 17 0 -2.860365 2.362843 0.000690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5022256 0.2392100 0.1835689 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.3782462515 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2104 LenP2D= 5716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.27D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000260 0.000945 -0.007176 Ang= -0.83 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70579557 A.U. after 11 cycles NFock= 11 Conv=0.51D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2104 LenP2D= 5716. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001150910 -0.003085877 -0.001761594 2 13 -0.004829540 -0.003447725 0.000898820 3 17 -0.000413491 -0.000461931 0.000148028 4 17 0.004046936 0.000042368 -0.000130563 5 35 0.001053760 0.001294186 -0.000712808 6 17 0.000499445 0.004447604 -0.000529721 7 35 -0.000259524 -0.000133966 0.001764403 8 17 0.001053323 0.001345341 0.000323435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829540 RMS 0.002006235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003449200 RMS 0.001360218 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.01D-03 DEPred=-1.76D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.4270D+00 1.1361D+00 Trust test= 1.14D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.03807 0.06467 0.08855 0.09204 Eigenvalues --- 0.10921 0.11642 0.11816 0.11938 0.12321 Eigenvalues --- 0.12376 0.12492 0.12709 0.17039 0.17601 Eigenvalues --- 0.18115 0.18821 0.21893 RFO step: Lambda=-6.17844037D-04 EMin= 2.69101793D-03 Quartic linear search produced a step of 0.42514. Iteration 1 RMS(Cart)= 0.08132769 RMS(Int)= 0.00244000 Iteration 2 RMS(Cart)= 0.00245637 RMS(Int)= 0.00088346 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00088346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08274 0.00036 0.00916 -0.00124 0.00792 4.09065 R2 4.53833 0.00293 0.01510 0.01991 0.03496 4.57329 R3 4.47234 0.00345 0.01889 0.02908 0.04785 4.52019 R4 4.35335 -0.00131 0.00503 -0.02272 -0.01770 4.33565 R5 4.53451 0.00051 -0.02617 0.03076 0.00471 4.53921 R6 4.32241 0.00110 -0.00447 0.02187 0.01741 4.33982 R7 4.65456 -0.00191 -0.05689 -0.00754 -0.06437 4.59019 R8 4.07063 0.00133 0.02389 -0.00224 0.02165 4.09228 A1 1.92067 0.00014 0.00117 0.00093 0.00247 1.92314 A2 1.94471 -0.00020 0.00173 -0.00389 -0.00271 1.94200 A3 2.16416 -0.00177 -0.00494 -0.01475 -0.01974 2.14443 A4 1.49080 0.00053 -0.01120 0.01411 0.00084 1.49164 A5 1.90089 0.00128 0.00517 0.00952 0.01506 1.91596 A6 1.92492 0.00090 0.00630 0.00467 0.01218 1.93710 A7 1.93016 0.00060 -0.00151 0.00351 0.00148 1.93164 A8 1.45512 0.00205 0.01197 0.01891 0.02927 1.48439 A9 1.93204 -0.00006 0.00028 -0.00115 -0.00051 1.93153 A10 1.89796 0.00126 -0.00061 0.01205 0.01109 1.90906 A11 2.20036 -0.00253 -0.00472 -0.02275 -0.02762 2.17274 A12 1.90339 0.00054 0.00113 0.00652 0.00828 1.91166 A13 1.67335 -0.00155 0.00073 -0.01873 -0.02001 1.65334 A14 1.65990 -0.00104 0.00747 -0.01129 -0.00610 1.65381 D1 -2.00479 -0.00005 0.04487 0.02365 0.06801 -1.93678 D2 -0.06485 -0.00007 0.04272 0.02465 0.06556 0.00071 D3 1.85315 0.00112 0.04590 0.03469 0.07944 1.93259 D4 1.97863 0.00044 -0.04344 -0.01712 -0.06096 1.91766 D5 0.06309 0.00010 -0.04045 -0.02339 -0.06380 -0.00070 D6 -1.83032 -0.00149 -0.04224 -0.03885 -0.08077 -1.91109 D7 -1.81500 -0.00196 -0.04259 -0.04293 -0.08573 -1.90074 D8 0.06253 0.00012 -0.03896 -0.02332 -0.06323 -0.00070 D9 1.94585 0.00144 -0.03351 -0.00955 -0.04373 1.90213 D10 -0.06337 -0.00012 0.03955 0.02371 0.06408 0.00071 D11 1.84844 0.00116 0.04173 0.03341 0.07552 1.92396 D12 -1.97716 -0.00073 0.03545 0.01877 0.05464 -1.92253 Item Value Threshold Converged? Maximum Force 0.003449 0.000015 NO RMS Force 0.001360 0.000010 NO Maximum Displacement 0.193692 0.000060 NO RMS Displacement 0.081669 0.000040 NO Predicted change in Energy=-5.365064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.264426 -0.956614 -0.020609 2 13 0 -1.413027 2.006686 -0.634161 3 17 0 -3.616804 -1.559613 2.028309 4 17 0 -0.946462 -0.328504 -0.319468 5 35 0 -1.065811 2.615371 -2.821171 6 17 0 -3.737115 1.367063 -0.334730 7 35 0 -3.972802 -2.189987 -1.820867 8 17 0 -0.752010 3.155758 1.078222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.547572 0.000000 3 Cl 2.164681 4.966273 0.000000 4 Cl 2.420082 2.402047 3.762767 0.000000 5 Br 5.043424 2.296534 6.888796 3.865121 0.000000 6 Cl 2.391983 2.429025 3.763491 3.265414 3.857009 7 Br 2.294327 5.056954 3.916665 3.857208 5.704618 8 Cl 4.942800 2.165540 5.598610 3.759180 3.949146 6 7 8 6 Cl 0.000000 7 Br 3.862222 0.000000 8 Cl 3.755891 6.881512 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.765114 0.467163 0.021458 2 13 0 -1.782179 0.472197 -0.022766 3 17 0 2.810081 2.362813 0.001488 4 17 0 -0.000432 0.469270 -1.633727 5 35 0 -2.853377 -1.559016 0.005151 6 17 0 -0.003713 0.468378 1.631685 7 35 0 2.851230 -1.553631 -0.004633 8 17 0 -2.788466 2.389594 0.000488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5106605 0.2309391 0.1801649 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.4648338228 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.29D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000502 -0.000796 Ang= -0.11 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70636008 A.U. after 11 cycles NFock= 11 Conv=0.42D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000066285 -0.001836243 0.000475421 2 13 -0.000782754 0.000557200 0.000108503 3 17 0.000069409 0.000485606 -0.000765766 4 17 0.000096602 0.000283132 0.000446955 5 35 0.000518826 0.000377303 0.000896900 6 17 0.000402926 0.000816202 0.000348399 7 35 -0.000354724 -0.000190561 -0.000035471 8 17 -0.000016571 -0.000492639 -0.001474942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836243 RMS 0.000658317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432703 RMS 0.000637736 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.65D-04 DEPred=-5.37D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 1.9107D+00 7.7916D-01 Trust test= 1.05D+00 RLast= 2.60D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.03337 0.06361 0.08029 0.09399 Eigenvalues --- 0.11054 0.11351 0.12277 0.12357 0.12398 Eigenvalues --- 0.12426 0.12534 0.12906 0.17032 0.17465 Eigenvalues --- 0.17995 0.18865 0.22194 RFO step: Lambda=-9.83132864D-05 EMin= 2.86740054D-03 Quartic linear search produced a step of 0.11722. Iteration 1 RMS(Cart)= 0.01171946 RMS(Int)= 0.00008441 Iteration 2 RMS(Cart)= 0.00006156 RMS(Int)= 0.00005860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09065 -0.00087 0.00093 -0.00507 -0.00414 4.08651 R2 4.57329 0.00027 0.00410 0.00395 0.00805 4.58134 R3 4.52019 0.00098 0.00561 0.01131 0.01690 4.53710 R4 4.33565 0.00024 -0.00207 0.00422 0.00214 4.33779 R5 4.53921 0.00023 0.00055 -0.00071 -0.00015 4.53906 R6 4.33982 -0.00068 0.00204 -0.00655 -0.00451 4.33531 R7 4.59019 -0.00025 -0.00755 -0.01361 -0.02115 4.56904 R8 4.09228 -0.00143 0.00254 -0.00704 -0.00450 4.08777 A1 1.92314 -0.00002 0.00029 0.00022 0.00051 1.92365 A2 1.94200 -0.00056 -0.00032 -0.00449 -0.00486 1.93714 A3 2.14443 -0.00009 -0.00231 0.00047 -0.00186 2.14257 A4 1.49164 -0.00071 0.00010 -0.00674 -0.00677 1.48488 A5 1.91596 0.00091 0.00177 0.00687 0.00864 1.92460 A6 1.93710 0.00030 0.00143 0.00171 0.00322 1.94032 A7 1.93164 0.00059 0.00017 0.00180 0.00189 1.93353 A8 1.48439 -0.00045 0.00343 -0.00073 0.00259 1.48698 A9 1.93153 -0.00010 -0.00006 -0.00183 -0.00190 1.92963 A10 1.90906 0.00131 0.00130 0.00846 0.00972 1.91878 A11 2.17274 -0.00143 -0.00324 -0.00830 -0.01158 2.16116 A12 1.91166 0.00052 0.00097 0.00398 0.00498 1.91665 A13 1.65334 0.00060 -0.00235 0.00306 0.00061 1.65396 A14 1.65381 0.00055 -0.00071 0.00442 0.00356 1.65737 D1 -1.93678 0.00054 0.00797 0.00166 0.00960 -1.92718 D2 0.00071 -0.00032 0.00768 -0.00557 0.00199 0.00270 D3 1.93259 -0.00020 0.00931 -0.00579 0.00343 1.93602 D4 1.91766 -0.00001 -0.00715 0.00289 -0.00427 1.91340 D5 -0.00070 0.00031 -0.00748 0.00551 -0.00198 -0.00268 D6 -1.91109 -0.00041 -0.00947 0.00061 -0.00885 -1.91993 D7 -1.90074 -0.00095 -0.01005 -0.00336 -0.01342 -1.91416 D8 -0.00070 0.00031 -0.00741 0.00549 -0.00198 -0.00268 D9 1.90213 0.00070 -0.00513 0.00940 0.00422 1.90635 D10 0.00071 -0.00032 0.00751 -0.00555 0.00200 0.00271 D11 1.92396 0.00021 0.00885 -0.00359 0.00531 1.92927 D12 -1.92253 -0.00007 0.00640 -0.00351 0.00292 -1.91961 Item Value Threshold Converged? Maximum Force 0.001433 0.000015 NO RMS Force 0.000638 0.000010 NO Maximum Displacement 0.031650 0.000060 NO RMS Displacement 0.011708 0.000040 NO Predicted change in Energy=-5.533670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.263709 -0.965007 -0.022628 2 13 0 -1.420261 2.008377 -0.634950 3 17 0 -3.615219 -1.554157 2.028151 4 17 0 -0.944835 -0.325563 -0.324896 5 35 0 -1.052936 2.631748 -2.812009 6 17 0 -3.733016 1.368166 -0.339665 7 35 0 -3.986148 -2.206735 -1.812972 8 17 0 -0.752331 3.153332 1.074493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.551655 0.000000 3 Cl 2.162488 4.960000 0.000000 4 Cl 2.424341 2.401966 3.765265 0.000000 5 Br 5.060119 2.294146 6.893058 3.865632 0.000000 6 Cl 2.400929 2.417830 3.763032 3.262345 3.859009 7 Br 2.295460 5.073331 3.913780 3.873340 5.745670 8 Cl 4.946859 2.163157 5.591605 3.754739 3.932851 6 7 8 6 Cl 0.000000 7 Br 3.874871 0.000000 8 Cl 3.751153 6.893863 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.770423 0.465326 0.015722 2 13 0 -1.781100 0.465793 -0.014900 3 17 0 2.800072 2.366898 0.001606 4 17 0 -0.006453 0.462463 -1.633560 5 35 0 -2.869435 -1.553680 0.004002 6 17 0 -0.007913 0.462188 1.628784 7 35 0 2.876226 -1.546138 -0.003084 8 17 0 -2.791522 2.378397 0.000652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5134210 0.2291357 0.1793571 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.5145964439 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.29D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 -0.000045 -0.000810 Ang= 0.09 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70643420 A.U. after 10 cycles NFock= 10 Conv=0.39D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000517421 -0.000998200 -0.000210834 2 13 -0.000163382 0.000510304 0.000081488 3 17 0.000024907 0.000305267 -0.000224077 4 17 -0.000516417 -0.000333359 0.000372827 5 35 0.000383510 0.000343065 0.000154885 6 17 -0.000284932 0.000079453 0.000288938 7 35 -0.000049289 0.000219024 0.000192945 8 17 0.000088183 -0.000125553 -0.000656172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998200 RMS 0.000368818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890230 RMS 0.000365927 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.41D-05 DEPred=-5.53D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 1.9107D+00 1.2549D-01 Trust test= 1.34D+00 RLast= 4.18D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00288 0.03518 0.05664 0.07241 0.09670 Eigenvalues --- 0.11106 0.11355 0.11926 0.12331 0.12335 Eigenvalues --- 0.12353 0.12509 0.13093 0.15850 0.17039 Eigenvalues --- 0.17489 0.18763 0.21064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.48097062D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50848 -0.50848 Iteration 1 RMS(Cart)= 0.00923367 RMS(Int)= 0.00004545 Iteration 2 RMS(Cart)= 0.00004480 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08651 -0.00030 -0.00211 -0.00063 -0.00273 4.08378 R2 4.58134 -0.00046 0.00409 -0.00468 -0.00059 4.58075 R3 4.53710 0.00035 0.00860 0.00351 0.01210 4.54920 R4 4.33779 -0.00025 0.00109 -0.00419 -0.00310 4.33469 R5 4.53906 0.00045 -0.00008 0.00883 0.00875 4.54781 R6 4.33531 0.00001 -0.00230 0.00198 -0.00032 4.33499 R7 4.56904 0.00037 -0.01076 0.00909 -0.00167 4.56737 R8 4.08777 -0.00056 -0.00229 -0.00151 -0.00380 4.08398 A1 1.92365 -0.00004 0.00026 0.00003 0.00026 1.92391 A2 1.93714 -0.00042 -0.00247 -0.00335 -0.00584 1.93130 A3 2.14257 0.00019 -0.00094 0.00091 -0.00006 2.14251 A4 1.48488 -0.00023 -0.00344 0.00170 -0.00173 1.48314 A5 1.92460 0.00041 0.00440 0.00253 0.00691 1.93152 A6 1.94032 -0.00004 0.00164 -0.00150 0.00014 1.94047 A7 1.93353 0.00037 0.00096 0.00157 0.00249 1.93602 A8 1.48698 -0.00042 0.00132 -0.00216 -0.00085 1.48612 A9 1.92963 -0.00002 -0.00097 -0.00061 -0.00160 1.92803 A10 1.91878 0.00082 0.00494 0.00550 0.01042 1.92920 A11 2.16116 -0.00089 -0.00589 -0.00545 -0.01138 2.14977 A12 1.91665 0.00036 0.00253 0.00270 0.00522 1.92187 A13 1.65396 0.00041 0.00031 0.00125 0.00156 1.65552 A14 1.65737 0.00024 0.00181 -0.00079 0.00102 1.65839 D1 -1.92718 0.00036 0.00488 0.00160 0.00649 -1.92069 D2 0.00270 -0.00017 0.00101 -0.00136 -0.00035 0.00235 D3 1.93602 -0.00028 0.00174 -0.00222 -0.00050 1.93552 D4 1.91340 0.00002 -0.00217 0.00188 -0.00028 1.91311 D5 -0.00268 0.00017 -0.00101 0.00135 0.00035 -0.00234 D6 -1.91993 -0.00018 -0.00450 -0.00194 -0.00642 -1.92636 D7 -1.91416 -0.00057 -0.00682 -0.00380 -0.01062 -1.92478 D8 -0.00268 0.00017 -0.00101 0.00135 0.00034 -0.00234 D9 1.90635 0.00040 0.00215 0.00342 0.00555 1.91189 D10 0.00271 -0.00017 0.00102 -0.00137 -0.00035 0.00235 D11 1.92927 0.00011 0.00270 -0.00023 0.00248 1.93175 D12 -1.91961 -0.00002 0.00148 -0.00007 0.00142 -1.91819 Item Value Threshold Converged? Maximum Force 0.000890 0.000015 NO RMS Force 0.000366 0.000010 NO Maximum Displacement 0.027752 0.000060 NO RMS Displacement 0.009224 0.000040 NO Predicted change in Energy=-2.611497D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.262093 -0.973329 -0.024034 2 13 0 -1.425910 2.011373 -0.636351 3 17 0 -3.614715 -1.551796 2.028071 4 17 0 -0.945644 -0.326357 -0.326386 5 35 0 -1.039559 2.646434 -2.806549 6 17 0 -3.736107 1.365571 -0.340438 7 35 0 -3.994946 -2.216117 -1.807294 8 17 0 -0.749480 3.154381 1.068505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557380 0.000000 3 Cl 2.161042 4.958447 0.000000 4 Cl 2.424031 2.406598 3.764188 0.000000 5 Br 5.077867 2.293976 6.901458 3.872662 0.000000 6 Cl 2.407334 2.416948 3.759734 3.263357 3.872168 7 Br 2.293820 5.083574 3.911001 3.881046 5.777302 8 Cl 4.954277 2.161148 5.592713 3.754962 3.918954 6 7 8 6 Cl 0.000000 7 Br 3.879066 0.000000 8 Cl 3.755649 6.902573 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.776910 0.461941 0.008887 2 13 0 -1.780433 0.462409 -0.007219 3 17 0 2.797785 2.366630 0.000242 4 17 0 -0.006200 0.459102 -1.633196 5 35 0 -2.886547 -1.547254 0.002545 6 17 0 -0.002620 0.459615 1.630159 7 35 0 2.890752 -1.543265 -0.002025 8 17 0 -2.794927 2.370629 0.000451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5154402 0.2275611 0.1786473 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.1592371053 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5721. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000135 0.000000 Ang= 0.02 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70646519 A.U. after 9 cycles NFock= 9 Conv=0.93D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5721. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000738157 -0.000066603 -0.000199466 2 13 -0.000165634 -0.000004077 -0.000139364 3 17 0.000001851 0.000108897 0.000171043 4 17 -0.000853002 -0.000201395 0.000172007 5 35 0.000092967 0.000088172 -0.000003060 6 17 0.000102966 -0.000138053 0.000070297 7 35 -0.000012572 0.000106611 -0.000103593 8 17 0.000095266 0.000106448 0.000032136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853002 RMS 0.000255732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770247 RMS 0.000184395 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.10D-05 DEPred=-2.61D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 1.9107D+00 8.7829D-02 Trust test= 1.19D+00 RLast= 2.93D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00291 0.02929 0.05536 0.07505 0.09550 Eigenvalues --- 0.10455 0.11466 0.11493 0.12305 0.12336 Eigenvalues --- 0.12359 0.12538 0.12940 0.15403 0.17035 Eigenvalues --- 0.17528 0.20406 0.20928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.48001370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24586 -0.26204 0.01618 Iteration 1 RMS(Cart)= 0.00434954 RMS(Int)= 0.00000962 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08378 0.00013 -0.00060 0.00062 0.00002 4.08379 R2 4.58075 -0.00077 -0.00027 -0.00639 -0.00667 4.57409 R3 4.54920 -0.00006 0.00270 0.00023 0.00293 4.55213 R4 4.33469 0.00003 -0.00080 0.00058 -0.00022 4.33447 R5 4.54781 0.00009 0.00215 0.00056 0.00272 4.55053 R6 4.33499 0.00004 -0.00001 -0.00028 -0.00028 4.33470 R7 4.56737 -0.00003 -0.00007 -0.00379 -0.00386 4.56351 R8 4.08398 0.00011 -0.00086 0.00045 -0.00041 4.08357 A1 1.92391 -0.00003 0.00006 0.00002 0.00007 1.92398 A2 1.93130 -0.00018 -0.00136 -0.00133 -0.00269 1.92861 A3 2.14251 0.00028 0.00001 0.00186 0.00187 2.14437 A4 1.48314 -0.00009 -0.00032 -0.00094 -0.00127 1.48188 A5 1.93152 0.00004 0.00156 0.00061 0.00217 1.93369 A6 1.94047 -0.00016 -0.00002 -0.00119 -0.00121 1.93926 A7 1.93602 0.00011 0.00058 0.00048 0.00105 1.93707 A8 1.48612 -0.00027 -0.00025 -0.00154 -0.00179 1.48433 A9 1.92803 0.00004 -0.00036 -0.00004 -0.00039 1.92764 A10 1.92920 0.00021 0.00241 0.00146 0.00387 1.93307 A11 2.14977 -0.00021 -0.00261 -0.00112 -0.00374 2.14604 A12 1.92187 0.00012 0.00120 0.00072 0.00192 1.92379 A13 1.65552 0.00025 0.00037 0.00152 0.00189 1.65741 A14 1.65839 0.00011 0.00019 0.00098 0.00117 1.65956 D1 -1.92069 0.00018 0.00144 -0.00256 -0.00111 -1.92181 D2 0.00235 -0.00004 -0.00012 -0.00432 -0.00444 -0.00209 D3 1.93552 -0.00023 -0.00018 -0.00591 -0.00610 1.92942 D4 1.91311 -0.00003 0.00000 0.00392 0.00392 1.91704 D5 -0.00234 0.00004 0.00012 0.00430 0.00442 0.00209 D6 -1.92636 0.00004 -0.00144 0.00406 0.00263 -1.92373 D7 -1.92478 -0.00009 -0.00239 0.00329 0.00090 -1.92388 D8 -0.00234 0.00004 0.00012 0.00430 0.00442 0.00209 D9 1.91189 0.00007 0.00130 0.00450 0.00579 1.91769 D10 0.00235 -0.00004 -0.00012 -0.00433 -0.00445 -0.00210 D11 1.93175 -0.00001 0.00052 -0.00432 -0.00380 1.92796 D12 -1.91819 0.00001 0.00030 -0.00377 -0.00346 -1.92165 Item Value Threshold Converged? Maximum Force 0.000770 0.000015 NO RMS Force 0.000184 0.000010 NO Maximum Displacement 0.010199 0.000060 NO RMS Displacement 0.004346 0.000040 NO Predicted change in Energy=-5.864262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.260571 -0.976660 -0.024068 2 13 0 -1.428354 2.012242 -0.636720 3 17 0 -3.616743 -1.554821 2.027519 4 17 0 -0.948106 -0.326226 -0.321184 5 35 0 -1.038608 2.645421 -2.806703 6 17 0 -3.735143 1.364404 -0.335392 7 35 0 -3.994623 -2.213184 -1.811037 8 17 0 -0.746307 3.158984 1.063108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558919 0.000000 3 Cl 2.161050 4.960964 0.000000 4 Cl 2.420504 2.408036 3.761313 0.000000 5 Br 5.079335 2.293827 6.903515 3.875137 0.000000 6 Cl 2.408884 2.414905 3.757558 3.259756 3.875523 7 Br 2.293705 5.081238 3.912894 3.880920 5.773683 8 Cl 4.960547 2.160930 5.602629 3.755486 3.914667 6 7 8 6 Cl 0.000000 7 Br 3.878658 0.000000 8 Cl 3.756256 6.904524 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779254 0.462116 0.005563 2 13 0 -1.779651 0.462104 -0.004392 3 17 0 2.801364 2.366163 -0.000050 4 17 0 -0.004092 0.464395 -1.631052 5 35 0 -2.885634 -1.547474 0.001670 6 17 0 -0.000672 0.464848 1.628702 7 35 0 2.888048 -1.545771 -0.001236 8 17 0 -2.801265 2.366284 0.000611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5155512 0.2275583 0.1786067 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.1976234034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5721. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000004 0.000028 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647345 A.U. after 9 cycles NFock= 9 Conv=0.36D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5721. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000591645 0.000085515 -0.000074113 2 13 -0.000097421 -0.000026061 -0.000062969 3 17 -0.000017305 0.000024422 0.000145772 4 17 -0.000521847 -0.000242699 0.000040556 5 35 0.000018005 0.000007591 -0.000073981 6 17 -0.000050873 -0.000026297 -0.000040612 7 35 -0.000000335 0.000064488 -0.000087803 8 17 0.000078131 0.000113041 0.000153150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591645 RMS 0.000182230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545568 RMS 0.000118399 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.25D-06 DEPred=-5.86D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 1.9107D+00 5.5005D-02 Trust test= 1.41D+00 RLast= 1.83D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00295 0.02715 0.04584 0.07562 0.07966 Eigenvalues --- 0.09962 0.11330 0.11686 0.12281 0.12319 Eigenvalues --- 0.12350 0.12544 0.12812 0.16576 0.17033 Eigenvalues --- 0.17615 0.19699 0.22559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.65573030D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76631 -0.73302 -0.18406 0.15077 Iteration 1 RMS(Cart)= 0.00212666 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08379 0.00013 0.00055 0.00011 0.00066 4.08445 R2 4.57409 -0.00055 -0.00634 -0.00326 -0.00960 4.56449 R3 4.55213 -0.00001 0.00010 0.00148 0.00158 4.55371 R4 4.33447 0.00003 -0.00059 0.00135 0.00076 4.33523 R5 4.55053 0.00009 0.00240 0.00183 0.00423 4.55476 R6 4.33470 0.00008 0.00045 -0.00028 0.00017 4.33487 R7 4.56351 0.00000 0.00018 -0.00145 -0.00128 4.56223 R8 4.08357 0.00021 0.00024 0.00033 0.00057 4.08414 A1 1.92398 0.00001 -0.00001 0.00035 0.00035 1.92432 A2 1.92861 -0.00006 -0.00152 -0.00048 -0.00200 1.92661 A3 2.14437 0.00016 0.00171 0.00018 0.00189 2.14626 A4 1.48188 0.00008 -0.00001 0.00075 0.00073 1.48261 A5 1.93369 -0.00006 0.00059 0.00020 0.00079 1.93448 A6 1.93926 -0.00016 -0.00141 -0.00082 -0.00223 1.93702 A7 1.93707 -0.00004 0.00060 -0.00039 0.00023 1.93730 A8 1.48433 -0.00005 -0.00179 0.00032 -0.00147 1.48285 A9 1.92764 0.00003 -0.00007 -0.00007 -0.00013 1.92751 A10 1.93307 0.00000 0.00184 0.00036 0.00222 1.93528 A11 2.14604 0.00000 -0.00150 -0.00052 -0.00201 2.14403 A12 1.92379 0.00005 0.00089 0.00060 0.00149 1.92528 A13 1.65741 0.00003 0.00141 -0.00035 0.00105 1.65846 A14 1.65956 -0.00007 0.00039 -0.00070 -0.00031 1.65925 D1 -1.92181 0.00006 -0.00208 0.00372 0.00164 -1.92017 D2 -0.00209 0.00003 -0.00371 0.00349 -0.00022 -0.00231 D3 1.92942 -0.00012 -0.00520 0.00290 -0.00230 1.92713 D4 1.91704 0.00001 0.00364 -0.00285 0.00078 1.91782 D5 0.00209 -0.00003 0.00370 -0.00348 0.00022 0.00231 D6 -1.92373 0.00002 0.00314 -0.00394 -0.00080 -1.92453 D7 -1.92388 -0.00001 0.00236 -0.00397 -0.00161 -1.92549 D8 0.00209 -0.00003 0.00370 -0.00348 0.00022 0.00231 D9 1.91769 0.00001 0.00399 -0.00273 0.00127 1.91896 D10 -0.00210 0.00003 -0.00372 0.00350 -0.00022 -0.00231 D11 1.92796 -0.00003 -0.00363 0.00322 -0.00041 1.92754 D12 -1.92165 0.00002 -0.00305 0.00343 0.00039 -1.92126 Item Value Threshold Converged? Maximum Force 0.000546 0.000015 NO RMS Force 0.000118 0.000010 NO Maximum Displacement 0.005415 0.000060 NO RMS Displacement 0.002127 0.000040 NO Predicted change in Energy=-3.197805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.258259 -0.978339 -0.023942 2 13 0 -1.430386 2.012685 -0.636944 3 17 0 -3.615793 -1.553448 2.028633 4 17 0 -0.950971 -0.328128 -0.320437 5 35 0 -1.036745 2.646417 -2.806156 6 17 0 -3.735873 1.362995 -0.335052 7 35 0 -3.994816 -2.211762 -1.812539 8 17 0 -0.745611 3.159741 1.061961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558528 0.000000 3 Cl 2.161398 4.959698 0.000000 4 Cl 2.415422 2.410274 3.757767 0.000000 5 Br 5.080817 2.293917 6.904024 3.877380 0.000000 6 Cl 2.409720 2.414230 3.755937 3.258188 3.877992 7 Br 2.294107 5.079791 3.915563 3.878071 5.774025 8 Cl 4.961481 2.161233 5.602370 3.757449 3.912875 6 7 8 6 Cl 0.000000 7 Br 3.876713 0.000000 8 Cl 3.757873 6.904573 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779867 0.462204 0.002609 2 13 0 -1.778657 0.461843 -0.002319 3 17 0 2.800304 2.367549 -0.000310 4 17 0 -0.000629 0.464652 -1.629595 5 35 0 -2.886998 -1.546546 0.000752 6 17 0 0.001406 0.464942 1.628592 7 35 0 2.887027 -1.547054 -0.000509 8 17 0 -2.802065 2.365407 0.000591 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5155524 0.2275697 0.1785911 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.2710311859 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000038 0.000083 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647784 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000229873 -0.000020634 -0.000008350 2 13 -0.000084852 -0.000006060 0.000002676 3 17 -0.000026068 -0.000023910 0.000040613 4 17 -0.000121401 -0.000084439 -0.000032886 5 35 -0.000029030 -0.000059295 -0.000054167 6 17 -0.000007237 0.000122783 -0.000079494 7 35 0.000013989 0.000045305 0.000013303 8 17 0.000024727 0.000026251 0.000118305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229873 RMS 0.000074412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165840 RMS 0.000065350 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -4.39D-06 DEPred=-3.20D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 1.9107D+00 3.7713D-02 Trust test= 1.37D+00 RLast= 1.26D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00306 0.02268 0.04501 0.07085 0.07780 Eigenvalues --- 0.09931 0.11265 0.11719 0.12281 0.12308 Eigenvalues --- 0.12351 0.12505 0.12696 0.17024 0.17463 Eigenvalues --- 0.17935 0.18397 0.22365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.04553867D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39994 -0.48745 0.00923 0.10075 -0.02246 Iteration 1 RMS(Cart)= 0.00109115 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08445 0.00005 0.00038 0.00003 0.00041 4.08486 R2 4.56449 -0.00017 -0.00303 -0.00092 -0.00395 4.56053 R3 4.55371 0.00009 -0.00019 0.00150 0.00131 4.55502 R4 4.33523 -0.00004 0.00061 -0.00103 -0.00041 4.33482 R5 4.55476 0.00001 0.00077 0.00062 0.00138 4.55614 R6 4.33487 0.00003 0.00002 0.00022 0.00023 4.33511 R7 4.56223 -0.00007 -0.00052 -0.00153 -0.00205 4.56018 R8 4.08414 0.00011 0.00046 0.00032 0.00078 4.08492 A1 1.92432 0.00005 0.00012 0.00042 0.00054 1.92487 A2 1.92661 0.00002 -0.00022 -0.00009 -0.00031 1.92630 A3 2.14626 0.00001 0.00056 -0.00015 0.00041 2.14667 A4 1.48261 0.00007 0.00039 0.00007 0.00046 1.48307 A5 1.93448 -0.00005 -0.00022 0.00020 -0.00002 1.93446 A6 1.93702 -0.00008 -0.00073 -0.00037 -0.00109 1.93593 A7 1.93730 -0.00011 -0.00015 -0.00054 -0.00069 1.93661 A8 1.48285 0.00007 -0.00031 0.00037 0.00006 1.48291 A9 1.92751 -0.00002 0.00007 -0.00030 -0.00024 1.92728 A10 1.93528 -0.00009 -0.00005 0.00003 -0.00002 1.93526 A11 2.14403 0.00013 0.00015 0.00020 0.00036 2.14439 A12 1.92528 0.00000 0.00013 0.00028 0.00041 1.92569 A13 1.65846 -0.00005 0.00015 -0.00019 -0.00004 1.65842 A14 1.65925 -0.00009 -0.00023 -0.00025 -0.00048 1.65878 D1 -1.92017 -0.00001 0.00046 -0.00037 0.00009 -1.92007 D2 -0.00231 0.00004 0.00037 -0.00042 -0.00005 -0.00236 D3 1.92713 -0.00003 -0.00027 -0.00078 -0.00105 1.92608 D4 1.91782 0.00004 -0.00010 0.00089 0.00078 1.91860 D5 0.00231 -0.00004 -0.00037 0.00042 0.00005 0.00236 D6 -1.92453 -0.00001 -0.00025 0.00020 -0.00005 -1.92457 D7 -1.92549 0.00004 -0.00019 0.00027 0.00008 -1.92541 D8 0.00231 -0.00004 -0.00037 0.00042 0.00005 0.00236 D9 1.91896 -0.00001 -0.00034 0.00084 0.00050 1.91946 D10 -0.00231 0.00004 0.00038 -0.00042 -0.00005 -0.00236 D11 1.92754 -0.00006 0.00009 -0.00086 -0.00077 1.92678 D12 -1.92126 0.00004 0.00041 -0.00024 0.00017 -1.92109 Item Value Threshold Converged? Maximum Force 0.000166 0.000015 NO RMS Force 0.000065 0.000010 NO Maximum Displacement 0.003398 0.000060 NO RMS Displacement 0.001091 0.000040 NO Predicted change in Energy=-6.422874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.256969 -0.978418 -0.023828 2 13 0 -1.431357 2.012725 -0.636792 3 17 0 -3.615766 -1.553501 2.028762 4 17 0 -0.951680 -0.328754 -0.320029 5 35 0 -1.037387 2.644861 -2.806541 6 17 0 -3.735811 1.363374 -0.334959 7 35 0 -3.993994 -2.209964 -1.813245 8 17 0 -0.745490 3.159837 1.062157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557460 0.000000 3 Cl 2.161615 4.959313 0.000000 4 Cl 2.413329 2.411006 3.756884 0.000000 5 Br 5.079191 2.294040 6.903219 3.877173 0.000000 6 Cl 2.410411 2.413146 3.756294 3.258052 3.877166 7 Br 2.293889 5.077623 3.915995 3.876122 5.770397 8 Cl 4.961053 2.161644 5.602532 3.758087 3.913723 6 7 8 6 Cl 0.000000 7 Br 3.875659 0.000000 8 Cl 3.757823 6.903295 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.779390 0.462349 0.001535 2 13 0 -1.778069 0.462219 -0.001536 3 17 0 2.800653 2.367499 -0.000225 4 17 0 0.000492 0.465043 -1.629315 5 35 0 -2.885535 -1.546793 0.000358 6 17 0 0.001109 0.465191 1.628738 7 35 0 2.884862 -1.547590 -0.000192 8 17 0 -2.801878 2.366035 0.000460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5153922 0.2277480 0.1786797 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3274824076 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000038 0.000051 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647884 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5722. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000090013 -0.000054292 0.000083733 2 13 -0.000008004 0.000087779 0.000041970 3 17 -0.000019042 -0.000013159 -0.000019764 4 17 0.000020203 -0.000033211 -0.000030881 5 35 -0.000021218 -0.000054360 -0.000020780 6 17 -0.000036924 0.000115565 -0.000051707 7 35 -0.000016642 -0.000009669 -0.000020450 8 17 -0.000008386 -0.000038654 0.000017880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115565 RMS 0.000047821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104787 RMS 0.000041105 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.00D-06 DEPred=-6.42D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-03 DXNew= 1.9107D+00 1.6451D-02 Trust test= 1.56D+00 RLast= 5.48D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00301 0.01959 0.04356 0.06792 0.07709 Eigenvalues --- 0.09919 0.11215 0.11876 0.11965 0.12290 Eigenvalues --- 0.12322 0.12367 0.12662 0.14006 0.17040 Eigenvalues --- 0.17559 0.20385 0.21588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.74923713D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65837 -0.64524 -0.17697 0.20159 -0.03774 Iteration 1 RMS(Cart)= 0.00074339 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08486 -0.00001 0.00017 -0.00010 0.00007 4.08493 R2 4.56053 -0.00001 -0.00166 -0.00037 -0.00203 4.55850 R3 4.55502 0.00010 0.00086 0.00091 0.00177 4.55678 R4 4.33482 0.00003 -0.00034 0.00069 0.00034 4.33516 R5 4.55614 0.00002 0.00085 0.00046 0.00131 4.55745 R6 4.33511 0.00000 0.00019 -0.00009 0.00010 4.33520 R7 4.56018 -0.00002 -0.00080 -0.00032 -0.00111 4.55907 R8 4.08492 -0.00001 0.00044 -0.00027 0.00017 4.08509 A1 1.92487 0.00004 0.00036 0.00031 0.00067 1.92553 A2 1.92630 0.00002 -0.00001 -0.00007 -0.00008 1.92622 A3 2.14667 -0.00003 -0.00001 -0.00002 -0.00003 2.14664 A4 1.48307 0.00003 0.00045 -0.00008 0.00037 1.48344 A5 1.93446 -0.00001 -0.00010 0.00013 0.00003 1.93449 A6 1.93593 -0.00004 -0.00054 -0.00028 -0.00083 1.93511 A7 1.93661 -0.00009 -0.00053 -0.00044 -0.00097 1.93564 A8 1.48291 0.00005 0.00028 0.00000 0.00028 1.48319 A9 1.92728 -0.00004 -0.00015 -0.00028 -0.00044 1.92684 A10 1.93526 -0.00006 -0.00022 -0.00005 -0.00028 1.93499 A11 2.14439 0.00010 0.00039 0.00046 0.00085 2.14523 A12 1.92569 0.00000 0.00017 0.00015 0.00032 1.92601 A13 1.65842 -0.00003 -0.00026 0.00010 -0.00016 1.65827 A14 1.65878 -0.00005 -0.00047 -0.00002 -0.00049 1.65829 D1 -1.92007 -0.00001 0.00051 -0.00006 0.00045 -1.91962 D2 -0.00236 0.00002 0.00068 -0.00015 0.00053 -0.00183 D3 1.92608 -0.00001 0.00026 -0.00048 -0.00022 1.92586 D4 1.91860 0.00004 -0.00013 0.00045 0.00032 1.91892 D5 0.00236 -0.00002 -0.00068 0.00015 -0.00052 0.00183 D6 -1.92457 -0.00002 -0.00071 0.00006 -0.00066 -1.92523 D7 -1.92541 0.00002 -0.00052 0.00023 -0.00029 -1.92569 D8 0.00236 -0.00002 -0.00068 0.00015 -0.00052 0.00183 D9 1.91946 0.00000 -0.00039 0.00030 -0.00010 1.91936 D10 -0.00236 0.00002 0.00068 -0.00015 0.00053 -0.00183 D11 1.92678 -0.00005 0.00021 -0.00063 -0.00042 1.92636 D12 -1.92109 0.00004 0.00074 0.00014 0.00088 -1.92022 Item Value Threshold Converged? Maximum Force 0.000105 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.001984 0.000060 NO RMS Displacement 0.000744 0.000040 NO Predicted change in Energy=-3.029679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255919 -0.978419 -0.023649 2 13 0 -1.432030 2.013138 -0.636609 3 17 0 -3.615655 -1.553270 2.028881 4 17 0 -0.951749 -0.329000 -0.320358 5 35 0 -1.037709 2.643812 -2.806773 6 17 0 -3.736016 1.363985 -0.335486 7 35 0 -3.993798 -2.209359 -1.813363 8 17 0 -0.745580 3.159274 1.062881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556924 0.000000 3 Cl 2.161653 4.959065 0.000000 4 Cl 2.412256 2.411700 3.756881 0.000000 5 Br 5.078070 2.294091 6.902526 3.876502 0.000000 6 Cl 2.411346 2.412556 3.757006 3.258615 3.876349 7 Br 2.294070 5.077095 3.916157 3.875419 5.768760 8 Cl 4.960126 2.161736 5.601657 3.758179 3.914749 6 7 8 6 Cl 0.000000 7 Br 3.875482 0.000000 8 Cl 3.757818 6.902602 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778840 0.462635 0.000658 2 13 0 -1.778083 0.462499 -0.000744 3 17 0 2.800420 2.367659 -0.000169 4 17 0 0.000643 0.464737 -1.629371 5 35 0 -2.884614 -1.547089 0.000080 6 17 0 0.000557 0.464799 1.629244 7 35 0 2.884146 -1.547602 -0.000023 8 17 0 -2.801237 2.366772 0.000242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5152457 0.2278409 0.1787273 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3308619811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000019 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647931 A.U. after 8 cycles NFock= 8 Conv=0.40D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000005412 -0.000067907 0.000039586 2 13 0.000013656 0.000085525 0.000027605 3 17 -0.000010069 -0.000003545 -0.000030383 4 17 0.000045463 0.000006016 -0.000011845 5 35 -0.000009980 -0.000031372 0.000000095 6 17 -0.000010212 0.000058035 -0.000016308 7 35 -0.000007138 -0.000000335 0.000011247 8 17 -0.000016307 -0.000046418 -0.000019998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085525 RMS 0.000032642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060331 RMS 0.000023821 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -4.63D-07 DEPred=-3.03D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.11D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.01714 0.04394 0.06418 0.07573 Eigenvalues --- 0.09129 0.10364 0.11384 0.12116 0.12296 Eigenvalues --- 0.12334 0.12424 0.12679 0.13132 0.17040 Eigenvalues --- 0.17635 0.20380 0.22143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.14078142D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.95771 -1.15348 -0.00864 0.34316 -0.13874 Iteration 1 RMS(Cart)= 0.00056039 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08493 -0.00003 -0.00015 -0.00006 -0.00020 4.08473 R2 4.55850 0.00004 -0.00013 -0.00006 -0.00019 4.55831 R3 4.55678 0.00006 0.00152 0.00000 0.00152 4.55830 R4 4.33516 -0.00001 0.00022 -0.00034 -0.00011 4.33505 R5 4.55745 0.00001 0.00050 0.00021 0.00070 4.55816 R6 4.33520 -0.00001 -0.00003 -0.00001 -0.00003 4.33517 R7 4.55907 0.00000 -0.00094 0.00027 -0.00067 4.55840 R8 4.08509 -0.00005 -0.00016 -0.00014 -0.00030 4.08479 A1 1.92553 0.00003 0.00047 0.00008 0.00055 1.92609 A2 1.92622 0.00001 0.00002 -0.00002 0.00000 1.92622 A3 2.14664 -0.00003 -0.00024 0.00001 -0.00023 2.14642 A4 1.48344 -0.00001 -0.00006 -0.00004 -0.00010 1.48334 A5 1.93449 0.00001 0.00017 0.00002 0.00019 1.93469 A6 1.93511 0.00000 -0.00029 -0.00007 -0.00036 1.93474 A7 1.93564 -0.00004 -0.00069 -0.00008 -0.00078 1.93486 A8 1.48319 0.00001 0.00031 -0.00015 0.00016 1.48335 A9 1.92684 -0.00003 -0.00040 -0.00010 -0.00050 1.92635 A10 1.93499 -0.00002 -0.00018 -0.00003 -0.00020 1.93479 A11 2.14523 0.00006 0.00063 0.00023 0.00086 2.14610 A12 1.92601 0.00000 0.00019 -0.00001 0.00018 1.92619 A13 1.65827 0.00000 -0.00010 0.00011 0.00001 1.65828 A14 1.65829 0.00000 -0.00015 0.00008 -0.00007 1.65822 D1 -1.91962 0.00000 -0.00007 0.00017 0.00010 -1.91952 D2 -0.00183 0.00000 -0.00006 0.00014 0.00009 -0.00175 D3 1.92586 0.00000 -0.00038 0.00005 -0.00033 1.92553 D4 1.91892 0.00002 0.00054 -0.00007 0.00047 1.91939 D5 0.00183 0.00000 0.00006 -0.00014 -0.00009 0.00175 D6 -1.92523 -0.00002 -0.00009 -0.00015 -0.00024 -1.92547 D7 -1.92569 0.00001 0.00016 -0.00006 0.00011 -1.92558 D8 0.00183 0.00000 0.00006 -0.00014 -0.00009 0.00175 D9 1.91936 0.00000 0.00035 -0.00021 0.00014 1.91950 D10 -0.00183 0.00000 -0.00006 0.00014 0.00009 -0.00175 D11 1.92636 -0.00003 -0.00070 0.00000 -0.00070 1.92566 D12 -1.92022 0.00003 0.00025 0.00030 0.00055 -1.91966 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000024 0.000010 NO Maximum Displacement 0.001781 0.000060 NO RMS Displacement 0.000560 0.000040 NO Predicted change in Energy=-8.605171D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255390 -0.978598 -0.023520 2 13 0 -1.432355 2.013736 -0.636509 3 17 0 -3.616017 -1.553637 2.028689 4 17 0 -0.951484 -0.328679 -0.320358 5 35 0 -1.038053 2.642869 -2.807106 6 17 0 -3.735971 1.364508 -0.335543 7 35 0 -3.993721 -2.209024 -1.813325 8 17 0 -0.745465 3.158985 1.063198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557144 0.000000 3 Cl 2.161546 4.959617 0.000000 4 Cl 2.412155 2.412073 3.757429 0.000000 5 Br 5.077397 2.294074 6.902280 3.875759 0.000000 6 Cl 2.412149 2.412203 3.757599 3.258908 3.875770 7 Br 2.294010 5.077124 3.915771 3.875545 5.767533 8 Cl 4.959866 2.161578 5.601878 3.757721 3.915512 6 7 8 6 Cl 0.000000 7 Br 3.875617 0.000000 8 Cl 3.757625 6.902251 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778682 0.462770 0.000080 2 13 0 -1.778462 0.462772 -0.000103 3 17 0 2.800886 2.367339 -0.000104 4 17 0 0.000139 0.464861 -1.629419 5 35 0 -2.883831 -1.547436 -0.000035 6 17 0 0.000063 0.464876 1.629488 7 35 0 2.883702 -1.547557 0.000026 8 17 0 -2.800992 2.367200 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151717 0.2278882 0.1787518 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3160174553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647947 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001441 0.000000100 0.000001503 2 13 0.000002655 0.000020687 -0.000007258 3 17 -0.000003074 -0.000001178 -0.000001360 4 17 0.000011740 -0.000000930 0.000004440 5 35 -0.000000714 -0.000003721 0.000003025 6 17 -0.000000404 0.000001768 0.000004907 7 35 -0.000006306 -0.000008159 -0.000003283 8 17 -0.000002455 -0.000008567 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020687 RMS 0.000006173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011075 RMS 0.000005223 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.64D-07 DEPred=-8.61D-08 R= 1.91D+00 Trust test= 1.91D+00 RLast= 2.63D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.01718 0.04346 0.06140 0.07360 Eigenvalues --- 0.07941 0.10466 0.11353 0.12173 0.12295 Eigenvalues --- 0.12338 0.12404 0.12757 0.13108 0.17043 Eigenvalues --- 0.17826 0.18148 0.21091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12792 -0.10643 -0.09271 0.08213 -0.01091 Iteration 1 RMS(Cart)= 0.00019251 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08473 0.00000 -0.00005 0.00004 -0.00001 4.08473 R2 4.55831 0.00001 0.00011 0.00000 0.00011 4.55842 R3 4.55830 0.00000 0.00016 0.00000 0.00016 4.55846 R4 4.33505 0.00001 0.00003 0.00005 0.00008 4.33513 R5 4.55816 0.00001 0.00007 0.00009 0.00016 4.55831 R6 4.33517 0.00000 -0.00002 -0.00002 -0.00004 4.33514 R7 4.55840 0.00000 0.00002 -0.00005 -0.00003 4.55838 R8 4.08479 -0.00001 -0.00008 0.00004 -0.00004 4.08475 A1 1.92609 0.00000 0.00005 0.00001 0.00006 1.92615 A2 1.92622 0.00000 0.00000 -0.00003 -0.00003 1.92619 A3 2.14642 -0.00001 -0.00004 -0.00004 -0.00008 2.14634 A4 1.48334 0.00000 -0.00003 0.00001 -0.00002 1.48332 A5 1.93469 0.00001 0.00004 0.00004 0.00008 1.93477 A6 1.93474 0.00001 -0.00001 0.00002 0.00001 1.93476 A7 1.93486 0.00000 -0.00007 0.00000 -0.00007 1.93479 A8 1.48335 0.00000 0.00001 0.00000 0.00001 1.48335 A9 1.92635 -0.00001 -0.00006 -0.00004 -0.00010 1.92624 A10 1.93479 0.00000 -0.00001 0.00002 0.00001 1.93480 A11 2.14610 0.00001 0.00008 0.00002 0.00011 2.14620 A12 1.92619 0.00000 0.00002 -0.00001 0.00001 1.92619 A13 1.65828 0.00000 0.00001 -0.00002 -0.00001 1.65827 A14 1.65822 0.00000 0.00001 0.00001 0.00002 1.65824 D1 -1.91952 0.00000 0.00003 -0.00018 -0.00014 -1.91967 D2 -0.00175 0.00000 0.00002 -0.00020 -0.00018 -0.00192 D3 1.92553 0.00000 0.00000 -0.00017 -0.00017 1.92536 D4 1.91939 0.00000 0.00002 0.00021 0.00023 1.91962 D5 0.00175 0.00000 -0.00002 0.00020 0.00018 0.00192 D6 -1.92547 -0.00001 -0.00005 0.00015 0.00010 -1.92537 D7 -1.92558 0.00000 -0.00002 0.00018 0.00017 -1.92542 D8 0.00175 0.00000 -0.00002 0.00020 0.00018 0.00192 D9 1.91950 0.00000 -0.00001 0.00019 0.00018 1.91968 D10 -0.00175 0.00000 0.00002 -0.00020 -0.00018 -0.00192 D11 1.92566 0.00000 -0.00005 -0.00020 -0.00024 1.92542 D12 -1.91966 0.00001 0.00008 -0.00015 -0.00007 -1.91973 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000419 0.000060 NO RMS Displacement 0.000193 0.000040 NO Predicted change in Energy=-4.862048D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255336 -0.978630 -0.023517 2 13 0 -1.432376 2.013852 -0.636516 3 17 0 -3.616208 -1.553855 2.028594 4 17 0 -0.951378 -0.328593 -0.320155 5 35 0 -1.038181 2.642647 -2.807211 6 17 0 -3.735939 1.364585 -0.335337 7 35 0 -3.993694 -2.208947 -1.813441 8 17 0 -0.745344 3.159101 1.063107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557232 0.000000 3 Cl 2.161544 4.959886 0.000000 4 Cl 2.412212 2.412155 3.757554 0.000000 5 Br 5.077241 2.294055 6.902309 3.875726 0.000000 6 Cl 2.412233 2.412189 3.757632 3.258967 3.875758 7 Br 2.294053 5.077158 3.915721 3.875735 5.767201 8 Cl 4.960002 2.161557 5.602319 3.757642 3.915589 6 7 8 6 Cl 0.000000 7 Br 3.875740 0.000000 8 Cl 3.757604 6.902336 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778661 0.462815 0.000007 2 13 0 -1.778571 0.462793 -0.000014 3 17 0 2.801116 2.367246 -0.000065 4 17 0 0.000017 0.465113 -1.629466 5 35 0 -2.883602 -1.547579 -0.000029 6 17 0 0.000006 0.465117 1.629500 7 35 0 2.883599 -1.547606 0.000023 8 17 0 -2.801203 2.367144 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151472 0.2278933 0.1787528 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3050955764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647948 A.U. after 7 cycles NFock= 7 Conv=0.33D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000966 0.000004366 -0.000005710 2 13 0.000000434 0.000005832 -0.000003428 3 17 -0.000001069 -0.000000419 0.000000058 4 17 -0.000001436 -0.000000787 0.000002613 5 35 -0.000000007 -0.000000222 0.000000187 6 17 0.000002689 -0.000005001 0.000002881 7 35 -0.000000621 -0.000000813 0.000003105 8 17 -0.000000956 -0.000002955 0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005832 RMS 0.000002665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004282 RMS 0.000002143 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -5.81D-09 DEPred=-4.86D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.92D-04 DXMaxT set to 1.14D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00326 0.01659 0.04373 0.05939 0.07186 Eigenvalues --- 0.07999 0.10874 0.11132 0.11594 0.12283 Eigenvalues --- 0.12320 0.12339 0.12452 0.12911 0.15547 Eigenvalues --- 0.17062 0.17817 0.20720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05415 -0.02223 -0.05938 0.03163 -0.00418 Iteration 1 RMS(Cart)= 0.00007251 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08473 0.00000 -0.00001 0.00000 0.00000 4.08472 R2 4.55842 0.00000 0.00004 -0.00003 0.00001 4.55843 R3 4.55846 0.00000 0.00001 -0.00004 -0.00002 4.55844 R4 4.33513 0.00000 -0.00001 0.00000 -0.00001 4.33512 R5 4.55831 0.00000 0.00000 0.00004 0.00004 4.55835 R6 4.33514 0.00000 0.00000 0.00000 -0.00001 4.33513 R7 4.55838 0.00000 0.00000 0.00000 0.00000 4.55838 R8 4.08475 0.00000 -0.00001 -0.00001 -0.00002 4.08473 A1 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A2 1.92619 0.00000 0.00000 -0.00001 -0.00001 1.92618 A3 2.14634 0.00000 -0.00001 -0.00002 -0.00003 2.14631 A4 1.48332 0.00000 -0.00001 0.00000 -0.00001 1.48331 A5 1.93477 0.00000 0.00001 0.00002 0.00003 1.93479 A6 1.93476 0.00000 0.00001 0.00001 0.00002 1.93478 A7 1.93479 0.00000 0.00000 0.00001 0.00000 1.93479 A8 1.48335 0.00000 0.00000 -0.00002 -0.00002 1.48333 A9 1.92624 0.00000 -0.00001 -0.00003 -0.00004 1.92620 A10 1.93480 0.00000 0.00000 0.00001 0.00001 1.93481 A11 2.14620 0.00000 0.00001 0.00003 0.00004 2.14624 A12 1.92619 0.00000 0.00000 -0.00001 -0.00001 1.92618 A13 1.65827 0.00000 0.00000 0.00000 0.00001 1.65828 A14 1.65824 0.00000 0.00001 0.00001 0.00002 1.65827 D1 -1.91967 0.00000 -0.00002 0.00007 0.00006 -1.91961 D2 -0.00192 0.00000 -0.00002 0.00006 0.00004 -0.00189 D3 1.92536 0.00000 -0.00002 0.00007 0.00006 1.92542 D4 1.91962 0.00000 0.00002 -0.00005 -0.00003 1.91959 D5 0.00192 0.00000 0.00002 -0.00006 -0.00004 0.00189 D6 -1.92537 0.00000 0.00002 -0.00008 -0.00007 -1.92544 D7 -1.92542 0.00000 0.00002 -0.00006 -0.00004 -1.92546 D8 0.00192 0.00000 0.00002 -0.00006 -0.00004 0.00189 D9 1.91968 0.00000 0.00002 -0.00008 -0.00006 1.91963 D10 -0.00192 0.00000 -0.00002 0.00006 0.00004 -0.00189 D11 1.92542 0.00000 -0.00003 0.00006 0.00003 1.92545 D12 -1.91973 0.00000 -0.00001 0.00010 0.00009 -1.91965 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000162 0.000060 NO RMS Displacement 0.000073 0.000040 NO Predicted change in Energy=-7.082084D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255325 -0.978635 -0.023529 2 13 0 -1.432373 2.013887 -0.636535 3 17 0 -3.616196 -1.553787 2.028600 4 17 0 -0.951373 -0.328585 -0.320214 5 35 0 -1.038141 2.642733 -2.807204 6 17 0 -3.735925 1.364563 -0.335394 7 35 0 -3.993745 -2.209033 -1.813366 8 17 0 -0.745377 3.159018 1.063167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557263 0.000000 3 Cl 2.161542 4.959872 0.000000 4 Cl 2.412216 2.412177 3.757570 0.000000 5 Br 5.077308 2.294051 6.902329 3.875742 0.000000 6 Cl 2.412221 2.412190 3.757601 3.258944 3.875772 7 Br 2.294048 5.077264 3.915686 3.875773 5.767403 8 Cl 4.959931 2.161545 5.602160 3.757599 3.915614 6 7 8 6 Cl 0.000000 7 Br 3.875753 0.000000 8 Cl 3.757582 6.902341 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778656 0.462787 -0.000006 2 13 0 -1.778606 0.462778 0.000003 3 17 0 2.801059 2.367244 -0.000041 4 17 0 -0.000005 0.465049 -1.629467 5 35 0 -2.883702 -1.547555 -0.000019 6 17 0 0.000008 0.465048 1.629477 7 35 0 2.883702 -1.547569 0.000017 8 17 0 -2.801101 2.367188 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151555 0.2278870 0.1787496 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3065805450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647948 A.U. after 6 cycles NFock= 6 Conv=0.47D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000002349 0.000004948 -0.000004792 2 13 -0.000000943 0.000000055 -0.000003943 3 17 -0.000000658 -0.000000663 0.000001139 4 17 -0.000002050 -0.000000885 0.000001911 5 35 -0.000000018 0.000000267 0.000000144 6 17 0.000001382 -0.000002796 0.000001932 7 35 -0.000000308 -0.000000888 0.000001532 8 17 0.000000246 -0.000000039 0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000002055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002997 RMS 0.000001291 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -9.46D-10 DEPred=-7.08D-10 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.00D-04 DXMaxT set to 1.14D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00330 0.01666 0.04103 0.05560 0.06523 Eigenvalues --- 0.08338 0.08698 0.11088 0.11348 0.12289 Eigenvalues --- 0.12337 0.12415 0.12851 0.13157 0.13848 Eigenvalues --- 0.17099 0.18750 0.20746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.90330 -0.81724 -0.14118 0.07904 -0.02391 Iteration 1 RMS(Cart)= 0.00004739 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08472 0.00000 0.00001 0.00000 0.00001 4.08474 R2 4.55843 0.00000 -0.00002 -0.00001 -0.00003 4.55840 R3 4.55844 0.00000 -0.00005 -0.00001 -0.00005 4.55838 R4 4.33512 0.00000 0.00001 -0.00002 0.00000 4.33512 R5 4.55835 0.00000 0.00004 -0.00001 0.00003 4.55839 R6 4.33513 0.00000 -0.00001 0.00000 -0.00001 4.33512 R7 4.55838 0.00000 0.00001 -0.00002 -0.00001 4.55837 R8 4.08473 0.00000 0.00000 0.00001 0.00001 4.08474 A1 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A2 1.92618 0.00000 -0.00002 0.00000 -0.00002 1.92616 A3 2.14631 0.00000 -0.00002 -0.00002 -0.00004 2.14627 A4 1.48331 0.00000 0.00000 0.00000 0.00001 1.48331 A5 1.93479 0.00000 0.00002 0.00000 0.00003 1.93482 A6 1.93478 0.00000 0.00002 0.00001 0.00003 1.93481 A7 1.93479 0.00000 0.00002 0.00000 0.00002 1.93481 A8 1.48333 0.00000 -0.00002 0.00001 -0.00001 1.48332 A9 1.92620 0.00000 -0.00003 -0.00001 -0.00004 1.92617 A10 1.93481 0.00000 0.00002 0.00000 0.00002 1.93482 A11 2.14624 0.00000 0.00001 0.00001 0.00002 2.14626 A12 1.92618 0.00000 -0.00001 -0.00001 -0.00002 1.92617 A13 1.65828 0.00000 0.00000 -0.00001 0.00000 1.65827 A14 1.65827 0.00000 0.00002 0.00000 0.00001 1.65828 D1 -1.91961 0.00000 0.00004 -0.00003 0.00002 -1.91959 D2 -0.00189 0.00000 0.00003 -0.00002 0.00000 -0.00188 D3 1.92542 0.00000 0.00005 -0.00001 0.00004 1.92546 D4 1.91959 0.00000 -0.00002 0.00003 0.00000 1.91959 D5 0.00189 0.00000 -0.00003 0.00002 0.00000 0.00188 D6 -1.92544 0.00000 -0.00005 0.00002 -0.00004 -1.92547 D7 -1.92546 0.00000 -0.00004 0.00002 -0.00001 -1.92547 D8 0.00189 0.00000 -0.00003 0.00002 0.00000 0.00188 D9 1.91963 0.00000 -0.00005 0.00002 -0.00003 1.91960 D10 -0.00189 0.00000 0.00003 -0.00002 0.00000 -0.00188 D11 1.92545 0.00000 0.00004 -0.00002 0.00002 1.92546 D12 -1.91965 0.00000 0.00006 -0.00001 0.00005 -1.91960 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000117 0.000060 NO RMS Displacement 0.000047 0.000040 NO Predicted change in Energy=-3.775101D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255312 -0.978620 -0.023550 2 13 0 -1.432373 2.013902 -0.636557 3 17 0 -3.616197 -1.553739 2.028594 4 17 0 -0.951370 -0.328588 -0.320235 5 35 0 -1.038127 2.642793 -2.807206 6 17 0 -3.735913 1.364548 -0.335413 7 35 0 -3.993771 -2.209095 -1.813315 8 17 0 -0.745393 3.158959 1.063207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557256 0.000000 3 Cl 2.161549 4.959857 0.000000 4 Cl 2.412201 2.412194 3.757565 0.000000 5 Br 5.077330 2.294047 6.902339 3.875778 0.000000 6 Cl 2.412192 2.412187 3.757561 3.258929 3.875786 7 Br 2.294046 5.077324 3.915650 3.875796 5.767536 8 Cl 4.959868 2.161549 5.602054 3.757568 3.915637 6 7 8 6 Cl 0.000000 7 Br 3.875772 0.000000 8 Cl 3.757560 6.902343 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778632 0.462758 -0.000008 2 13 0 -1.778624 0.462757 0.000008 3 17 0 2.801022 2.367231 -0.000011 4 17 0 -0.000007 0.465024 -1.629470 5 35 0 -2.883767 -1.547544 -0.000006 6 17 0 0.000007 0.465020 1.629458 7 35 0 2.883769 -1.547545 0.000008 8 17 0 -2.801032 2.367220 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151609 0.2278832 0.1787477 Standard basis: SDD (6D, 10F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 254 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3085563310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 130 RedAO= T EigKep= 1.31D-02 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=37452136. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.70647948 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2485 NPrTT= 9723 LenC2= 2106 LenP2D= 5720. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000001314 0.000001286 -0.000000514 2 13 0.000000102 -0.000001121 -0.000000481 3 17 -0.000000085 -0.000000251 0.000000058 4 17 -0.000001210 0.000000028 0.000000239 5 35 -0.000000048 0.000000217 -0.000000062 6 17 -0.000000166 0.000000058 0.000000189 7 35 0.000000003 -0.000000417 0.000000141 8 17 0.000000091 0.000000201 0.000000430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001314 RMS 0.000000551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001239 RMS 0.000000355 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 DE= -4.99D-10 DEPred=-3.78D-10 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.38D-04 DXMaxT set to 1.14D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00327 0.01682 0.03954 0.05562 0.06153 Eigenvalues --- 0.07724 0.08310 0.11271 0.11504 0.12288 Eigenvalues --- 0.12337 0.12475 0.12879 0.13509 0.13595 Eigenvalues --- 0.17133 0.17721 0.20818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.25667 -0.36693 0.07569 0.03772 -0.00316 Iteration 1 RMS(Cart)= 0.00001755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08474 0.00000 0.00000 0.00000 0.00000 4.08474 R2 4.55840 0.00000 -0.00001 0.00000 -0.00002 4.55838 R3 4.55838 0.00000 -0.00001 0.00000 -0.00001 4.55837 R4 4.33512 0.00000 0.00000 0.00001 0.00000 4.33512 R5 4.55839 0.00000 0.00000 0.00000 0.00000 4.55838 R6 4.33512 0.00000 0.00000 0.00000 0.00000 4.33512 R7 4.55837 0.00000 0.00000 0.00001 0.00000 4.55838 R8 4.08474 0.00000 0.00001 0.00000 0.00000 4.08474 A1 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A2 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A3 2.14627 0.00000 0.00000 0.00000 -0.00001 2.14626 A4 1.48331 0.00000 0.00000 0.00000 0.00000 1.48332 A5 1.93482 0.00000 0.00000 0.00000 0.00000 1.93482 A6 1.93481 0.00000 0.00000 0.00000 0.00001 1.93482 A7 1.93481 0.00000 0.00000 0.00000 0.00001 1.93482 A8 1.48332 0.00000 0.00000 0.00000 0.00000 1.48332 A9 1.92617 0.00000 0.00000 0.00000 0.00000 1.92616 A10 1.93482 0.00000 0.00000 0.00000 0.00000 1.93483 A11 2.14626 0.00000 0.00000 0.00000 0.00000 2.14626 A12 1.92617 0.00000 0.00000 0.00000 0.00000 1.92616 A13 1.65827 0.00000 0.00000 0.00000 0.00000 1.65827 A14 1.65828 0.00000 0.00000 0.00000 0.00000 1.65827 D1 -1.91959 0.00000 0.00000 0.00001 0.00001 -1.91958 D2 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00188 D3 1.92546 0.00000 0.00001 0.00001 0.00002 1.92548 D4 1.91959 0.00000 0.00000 -0.00001 -0.00001 1.91958 D5 0.00188 0.00000 0.00000 -0.00001 -0.00001 0.00188 D6 -1.92547 0.00000 -0.00001 -0.00001 -0.00001 -1.92548 D7 -1.92547 0.00000 0.00000 -0.00001 -0.00001 -1.92549 D8 0.00188 0.00000 0.00000 -0.00001 -0.00001 0.00188 D9 1.91960 0.00000 -0.00001 -0.00001 -0.00001 1.91959 D10 -0.00188 0.00000 0.00000 0.00001 0.00001 -0.00188 D11 1.92546 0.00000 0.00001 0.00001 0.00002 1.92548 D12 -1.91960 0.00000 0.00001 0.00001 0.00001 -1.91959 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-2.599515D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1615 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4122 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4122 -DE/DX = 0.0 ! ! R4 R(1,7) 2.294 -DE/DX = 0.0 ! ! R5 R(2,4) 2.4122 -DE/DX = 0.0 ! ! R6 R(2,5) 2.294 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4122 -DE/DX = 0.0 ! ! R8 R(2,8) 2.1615 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.3608 -DE/DX = 0.0 ! ! A2 A(3,1,6) 110.3609 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.9723 -DE/DX = 0.0 ! ! A4 A(4,1,6) 84.9876 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.8572 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.8565 -DE/DX = 0.0 ! ! A7 A(4,2,5) 110.8566 -DE/DX = 0.0 ! ! A8 A(4,2,6) 84.9879 -DE/DX = 0.0 ! ! A9 A(4,2,8) 110.3612 -DE/DX = 0.0 ! ! A10 A(5,2,6) 110.8573 -DE/DX = 0.0 ! ! A11 A(5,2,8) 122.9716 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.3611 -DE/DX = 0.0 ! ! A13 A(1,4,2) 95.0119 -DE/DX = 0.0 ! ! A14 A(1,6,2) 95.0124 -DE/DX = 0.0 ! ! D1 D(3,1,4,2) -109.9846 -DE/DX = 0.0 ! ! D2 D(6,1,4,2) -0.108 -DE/DX = 0.0 ! ! D3 D(7,1,4,2) 110.3206 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 109.9844 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 0.108 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) -110.3214 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) -110.3216 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 0.108 -DE/DX = 0.0 ! ! D9 D(8,2,4,1) 109.9849 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) -0.108 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 110.3209 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -109.985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.255312 -0.978620 -0.023550 2 13 0 -1.432373 2.013902 -0.636557 3 17 0 -3.616197 -1.553739 2.028594 4 17 0 -0.951370 -0.328588 -0.320235 5 35 0 -1.038127 2.642793 -2.807206 6 17 0 -3.735913 1.364548 -0.335413 7 35 0 -3.993771 -2.209095 -1.813315 8 17 0 -0.745393 3.158959 1.063207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557256 0.000000 3 Cl 2.161549 4.959857 0.000000 4 Cl 2.412201 2.412194 3.757565 0.000000 5 Br 5.077330 2.294047 6.902339 3.875778 0.000000 6 Cl 2.412192 2.412187 3.757561 3.258929 3.875786 7 Br 2.294046 5.077324 3.915650 3.875796 5.767536 8 Cl 4.959868 2.161549 5.602054 3.757568 3.915637 6 7 8 6 Cl 0.000000 7 Br 3.875772 0.000000 8 Cl 3.757560 6.902343 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.778632 0.462758 -0.000008 2 13 0 -1.778624 0.462757 0.000008 3 17 0 2.801022 2.367231 -0.000011 4 17 0 -0.000007 0.465024 -1.629470 5 35 0 -2.883767 -1.547544 -0.000006 6 17 0 0.000007 0.465020 1.629458 7 35 0 2.883769 -1.547545 0.000008 8 17 0 -2.801032 2.367220 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151609 0.2278832 0.1787477 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63985-101.63985-101.59169-101.59169 -56.18826 Alpha occ. eigenvalues -- -56.18826 -9.53885 -9.53882 -9.49027 -9.49026 Alpha occ. eigenvalues -- -7.29720 -7.29720 -7.29480 -7.29479 -7.29072 Alpha occ. eigenvalues -- -7.29071 -7.25055 -7.25055 -7.24330 -7.24330 Alpha occ. eigenvalues -- -7.24312 -7.24312 -4.29122 -4.29121 -2.84297 Alpha occ. eigenvalues -- -2.84292 -2.84284 -2.84283 -2.84197 -2.84196 Alpha occ. eigenvalues -- -0.91442 -0.88984 -0.85398 -0.85214 -0.83505 Alpha occ. eigenvalues -- -0.83465 -0.52276 -0.50049 -0.45937 -0.43806 Alpha occ. eigenvalues -- -0.43179 -0.41914 -0.40229 -0.39919 -0.39604 Alpha occ. eigenvalues -- -0.38288 -0.36246 -0.35792 -0.35658 -0.35612 Alpha occ. eigenvalues -- -0.33704 -0.33654 -0.33489 -0.33399 Alpha virt. eigenvalues -- -0.11870 -0.09772 -0.06601 -0.00794 -0.00631 Alpha virt. eigenvalues -- -0.00176 0.01147 0.01916 0.04430 0.04805 Alpha virt. eigenvalues -- 0.05540 0.06053 0.06146 0.06865 0.15912 Alpha virt. eigenvalues -- 0.23276 0.27704 0.30622 0.31810 0.31847 Alpha virt. eigenvalues -- 0.33118 0.36156 0.44103 0.45294 0.45525 Alpha virt. eigenvalues -- 0.46366 0.46799 0.47935 0.59488 0.60600 Alpha virt. eigenvalues -- 0.63483 0.64728 0.65065 0.68318 0.69579 Alpha virt. eigenvalues -- 0.74722 0.74808 0.74897 0.75372 0.77767 Alpha virt. eigenvalues -- 0.78689 0.83415 0.95703 1.01357 4.56677 Alpha virt. eigenvalues -- 4.57657 4.58012 4.59168 4.60861 4.61046 Alpha virt. eigenvalues -- 4.61667 4.70476 5.88633 5.88677 5.91059 Alpha virt. eigenvalues -- 5.93940 5.94665 5.95493 5.97223 5.99130 Alpha virt. eigenvalues -- 5.99535 5.99545 6.01143 6.02710 6.65415 Alpha virt. eigenvalues -- 7.09347 8.69175 8.72741 8.80252 8.92036 Alpha virt. eigenvalues -- 122.01182 122.01475 218.27026 218.30076 218.38575 Alpha virt. eigenvalues -- 218.50615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.270390 -0.062874 0.292225 0.109699 -0.003922 0.109696 2 Al -0.062874 11.270390 -0.001804 0.109698 0.295351 0.109697 3 Cl 0.292225 -0.001804 17.100958 -0.013515 0.000047 -0.013515 4 Cl 0.109699 0.109698 -0.013515 17.280801 -0.017730 -0.042636 5 Br -0.003922 0.295351 0.000047 -0.017730 7.015572 -0.017730 6 Cl 0.109696 0.109697 -0.013515 -0.042636 -0.017730 17.280806 7 Br 0.295351 -0.003922 -0.020288 -0.017730 0.000756 -0.017730 8 Cl -0.001804 0.292225 0.000006 -0.013515 -0.020289 -0.013515 7 8 1 Al 0.295351 -0.001804 2 Al -0.003922 0.292225 3 Cl -0.020288 0.000006 4 Cl -0.017730 -0.013515 5 Br 0.000756 -0.020289 6 Cl -0.017730 -0.013515 7 Br 7.015570 0.000047 8 Cl 0.000047 17.100959 Mulliken charges: 1 1 Al 0.991239 2 Al 0.991239 3 Cl -0.344113 4 Cl -0.395072 5 Br -0.252055 6 Cl -0.395072 7 Br -0.252053 8 Cl -0.344114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.991239 2 Al 0.991239 3 Cl -0.344113 4 Cl -0.395072 5 Br -0.252055 6 Cl -0.395072 7 Br -0.252053 8 Cl -0.344114 Electronic spatial extent (au): = 3090.1123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.7208 Z= 0.0000 Tot= 0.7208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.3316 YY= -120.7143 ZZ= -109.8366 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0375 YY= -4.4201 ZZ= 6.4576 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -136.7305 ZZZ= 0.0003 XYY= 0.0001 XXY= -51.6843 XXZ= -0.0001 XZZ= 0.0001 YZZ= -37.6461 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3503.9720 YYYY= -1549.6894 ZZZZ= -568.8595 XXXY= 0.0000 XXXZ= 0.0019 YYYX= -0.0007 YYYZ= -0.0001 ZZZX= 0.0011 ZZZY= 0.0000 XXYY= -899.8983 XXZZ= -632.5119 YYZZ= -347.1704 XXYZ= -0.0002 YYXZ= 0.0012 ZZXY= -0.0001 N-N= 7.923085563310D+02 E-N=-7.164721429430D+03 KE= 2.328057801915D+03 1\1\GINC-CX1-27-1-1\FOpt\RB3LYP\SDD\Al2Br2Cl4\SCAN-USER-1\27-Jan-2014\ 0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9\ \Title Card Required\\0,1\Al,-3.2553121782,-0.9786200911,-0.0235502995 \Al,-1.4323730408,2.0139021386,-0.6365569972\Cl,-3.6161967331,-1.55373 9128,2.0285940253\Cl,-0.9513701539,-0.3285877561,-0.3202351022\Br,-1.0 381267165,2.6427930681,-2.8072059349\Cl,-3.7359127689,1.3645478057,-0. 3354133627\Br,-3.9937707429,-2.2090949103,-1.8133147206\Cl,-0.74539323 58,3.158958923,1.0632067817\\Version=ES64L-G09RevD.01\State=1-A\HF=-23 52.7064795\RMSD=3.565e-10\RMSF=5.511e-07\Dipole=-0.0243066,-0.0424626, -0.2793432\Quadrupole=3.0830791,0.1503651,-3.2334442,-2.826395,-0.1242 489,-0.2763686\PG=C01 [X(Al2Br2Cl4)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 11 minutes 50.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:53:03 2014.