Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80261/Gau-1986.inp" -scrdir="/home/scan-user-1/run/80261/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1987. 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 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424728.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- AlCl2Br Isomer 1 Optimisation 3-21G ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -2.99529 -0.49569 0.64414 Al -1.0332 -2.17677 -1.69225 Br 1.30809 -2.0664 -2.15942 Br -2.19861 0.63096 2.59557 Cl -2.12338 -2.90576 -3.5082 Cl -1.83132 -0.55611 -1.22174 Cl -1.9525 -2.58594 0.14802 Cl -5.23529 -0.49566 0.64414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.39 estimate D2E/DX2 ! ! R2 R(1,6) 2.2 estimate D2E/DX2 ! ! R3 R(1,7) 2.388 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 1.8668 estimate D2E/DX2 ! ! R8 R(2,7) 2.0974 estimate D2E/DX2 ! ! A1 A(4,1,6) 121.9432 estimate D2E/DX2 ! ! A2 A(4,1,7) 115.8926 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 64.4516 estimate D2E/DX2 ! ! A5 A(6,1,8) 121.9432 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.8926 estimate D2E/DX2 ! ! A7 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,6) 115.3408 estimate D2E/DX2 ! ! A9 A(3,2,7) 127.5808 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.1879 estimate D2E/DX2 ! ! A11 A(5,2,7) 115.7534 estimate D2E/DX2 ! ! A12 A(6,2,7) 76.1627 estimate D2E/DX2 ! ! A13 A(1,6,2) 117.633 estimate D2E/DX2 ! ! A14 A(1,7,2) 101.7075 estimate D2E/DX2 ! ! D1 D(4,1,6,2) 107.5854 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 1.7816 estimate D2E/DX2 ! ! D3 D(8,1,6,2) -104.0223 estimate D2E/DX2 ! ! D4 D(4,1,7,2) -116.2578 estimate D2E/DX2 ! ! D5 D(6,1,7,2) -1.4346 estimate D2E/DX2 ! ! D6 D(8,1,7,2) 113.3887 estimate D2E/DX2 ! ! D7 D(3,2,6,1) -127.2182 estimate D2E/DX2 ! ! D8 D(5,2,6,1) 111.3472 estimate D2E/DX2 ! ! D9 D(7,2,6,1) -1.8848 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 113.0804 estimate D2E/DX2 ! ! D11 D(5,2,7,1) -99.9636 estimate D2E/DX2 ! ! D12 D(6,2,7,1) 1.5709 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 -2.995294 -0.495689 0.644139 2 13 0 -1.033204 -2.176766 -1.692252 3 35 0 1.308094 -2.066405 -2.159416 4 35 0 -2.198613 0.630957 2.595566 5 17 0 -2.123380 -2.905763 -3.508203 6 17 0 -1.831322 -0.556112 -1.221744 7 17 0 -1.952500 -2.585944 0.148023 8 17 0 -5.235294 -0.495662 0.644139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.483466 0.000000 3 Br 5.370867 2.390000 0.000000 4 Br 2.390000 5.256127 6.494814 0.000000 5 Cl 4.879614 2.240000 3.781371 7.054789 0.000000 6 Cl 2.200000 1.866786 3.607790 4.014460 3.291512 7 Cl 2.388036 2.097413 4.028110 4.049628 3.674163 8 Cl 2.240000 5.093367 7.289930 3.781371 5.721411 6 7 8 6 Cl 0.000000 7 Cl 2.451768 0.000000 8 Cl 3.882293 3.923283 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 1.780487 0.410978 -0.098946 2 13 0 -1.690551 0.372752 0.192552 3 35 0 -3.278890 -1.391442 -0.084752 4 35 0 3.214896 -1.499954 -0.045002 5 17 0 -2.699366 2.344845 -0.140224 6 17 0 -0.235437 0.328778 -0.976038 7 17 0 -0.023822 0.405015 1.465390 8 17 0 3.021602 2.274912 -0.153569 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6072820 0.2009694 0.1618197 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1621.0277976290 Hartrees. Warning! Cl atom 6 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. NBasis= 124 RedAO= T EigKep= 4.53D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.05437929 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.9991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.58032-479.55479-100.90896-100.89215-100.85270 Alpha occ. eigenvalues -- -100.81739 -62.13333 -62.10789 -55.82581 -55.79226 Alpha occ. eigenvalues -- -55.73673 -55.73382 -55.73377 -55.71113 -55.70842 Alpha occ. eigenvalues -- -55.70838 -9.49339 -9.46635 -9.41849 -9.38355 Alpha occ. eigenvalues -- -8.65021 -8.62494 -7.26268 -7.25405 -7.25268 Alpha occ. eigenvalues -- -7.23527 -7.22898 -7.22715 -7.18892 -7.18124 Alpha occ. eigenvalues -- -7.18091 -7.15324 -7.14631 -7.14613 -6.44176 Alpha occ. eigenvalues -- -6.43097 -6.43042 -6.41601 -6.40588 -6.40554 Alpha occ. eigenvalues -- -4.28306 -4.26261 -2.83294 -2.83199 -2.83057 Alpha occ. eigenvalues -- -2.81427 -2.80995 -2.80745 -2.53396 -2.53075 Alpha occ. eigenvalues -- -2.53046 -2.52195 -2.52194 -2.50832 -2.50527 Alpha occ. eigenvalues -- -2.50507 -2.49710 -2.49709 -1.02380 -0.90622 Alpha occ. eigenvalues -- -0.84636 -0.81518 -0.80102 -0.77746 -0.61402 Alpha occ. eigenvalues -- -0.53023 -0.49812 -0.49426 -0.44953 -0.41195 Alpha occ. eigenvalues -- -0.40991 -0.39494 -0.36589 -0.36270 -0.36154 Alpha occ. eigenvalues -- -0.35860 -0.33363 -0.33071 -0.32952 -0.32738 Alpha occ. eigenvalues -- -0.30955 -0.30452 Alpha virt. eigenvalues -- -0.13434 -0.08673 -0.05048 -0.02347 0.00682 Alpha virt. eigenvalues -- 0.02655 0.04297 0.05994 0.12374 0.14301 Alpha virt. eigenvalues -- 0.14743 0.15832 0.18433 0.19619 0.20277 Alpha virt. eigenvalues -- 0.21425 0.49415 0.51575 0.52982 0.53873 Alpha virt. eigenvalues -- 0.55368 0.57619 0.57905 0.58477 0.61213 Alpha virt. eigenvalues -- 0.61872 0.62762 0.64372 0.65164 0.66877 Alpha virt. eigenvalues -- 0.68663 0.70346 0.71527 0.72501 0.76020 Alpha virt. eigenvalues -- 0.78041 0.82619 0.86275 0.90223 0.95820 Alpha virt. eigenvalues -- 24.30413 24.50343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.407539 -0.089441 -0.004626 0.341690 -0.004601 0.022194 2 Al -0.089441 11.603498 0.350330 -0.005438 0.288801 -0.028972 3 Br -0.004626 0.350330 34.926214 0.000001 -0.024560 -0.026659 4 Br 0.341690 -0.005438 0.000001 34.887048 0.000000 -0.010587 5 Cl -0.004601 0.288801 -0.024560 0.000000 17.173621 -0.044325 6 Cl 0.022194 -0.028972 -0.026659 -0.010587 -0.044325 17.770871 7 Cl 0.052639 0.041781 -0.009894 -0.009326 -0.019227 -0.330639 8 Cl 0.270914 -0.004852 0.000000 -0.024874 0.000012 -0.010292 7 8 1 Al 0.052639 0.270914 2 Al 0.041781 -0.004852 3 Br -0.009894 0.000000 4 Br -0.009326 -0.024874 5 Cl -0.019227 0.000012 6 Cl -0.330639 -0.010292 7 Cl 17.701898 -0.008984 8 Cl -0.008984 17.107180 Mulliken charges: 1 1 Al 1.003692 2 Al 0.844292 3 Br -0.210806 4 Br -0.178513 5 Cl -0.369721 6 Cl -0.341593 7 Cl -0.418248 8 Cl -0.329103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.003692 2 Al 0.844292 3 Br -0.210806 4 Br -0.178513 5 Cl -0.369721 6 Cl -0.341593 7 Cl -0.418248 8 Cl -0.329103 Electronic spatial extent (au): = 5588.6193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0697 Y= -2.2713 Z= -0.0623 Tot= 3.0735 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.1472 YY= -126.5788 ZZ= -114.9279 XY= 1.3876 XZ= -2.1734 YZ= 0.4889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9292 YY= -2.3609 ZZ= 9.2901 XY= 1.3876 XZ= -2.1734 YZ= 0.4889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.0037 YYY= -109.0128 ZZZ= -8.8589 XYY= 7.3974 XXY= -56.3365 XXZ= 3.3454 XZZ= 0.9917 YZZ= -27.0757 YYZ= -0.6938 XYZ= -1.4526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4415.7147 YYYY= -1534.1774 ZZZZ= -405.3708 XXXY= -10.3573 XXXZ= 9.8644 YYYX= 3.9658 YYYZ= 6.8699 ZZZX= 0.9968 ZZZY= 2.8428 XXYY= -1029.7407 XXZZ= -752.4921 YYZZ= -315.6251 XXYZ= 10.0466 YYXZ= 6.0860 ZZXY= -1.4132 N-N= 1.621027797629D+03 E-N=-2.102186352086D+04 KE= 7.444522897736D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.028835895 0.009717943 0.048977714 2 13 0.117519278 -0.159373081 -0.122008761 3 35 -0.018022626 -0.002972503 0.010177946 4 35 -0.001518356 -0.010355278 -0.020320662 5 17 0.004277820 -0.001607830 0.011877258 6 17 -0.064971584 0.290953143 -0.043648632 7 17 -0.027758957 -0.123677601 0.121812905 8 17 0.019310321 -0.002684792 -0.006867769 ------------------------------------------------------------------- Cartesian Forces: Max 0.290953143 RMS 0.086760139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.229754275 RMS 0.058446819 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 --- 0.02766 0.08304 0.08379 0.08882 0.08882 Eigenvalues --- 0.11416 0.12163 0.12793 0.14800 0.17088 Eigenvalues --- 0.17088 0.17947 0.19006 0.19695 0.20239 Eigenvalues --- 0.24999 0.25418 0.53500 RFO step: Lambda=-2.12285072D-01 EMin= 2.76583987D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.06225168 RMS(Int)= 0.00238206 Iteration 2 RMS(Cart)= 0.00347478 RMS(Int)= 0.00074133 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00074132 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.02198 0.00000 -0.03499 -0.03499 4.48146 R2 4.15740 0.04330 0.00000 0.05546 0.05622 4.21362 R3 4.51273 0.04858 0.00000 0.05953 0.05921 4.57194 R4 4.23299 -0.01931 0.00000 -0.02415 -0.02415 4.20884 R5 4.51645 -0.01978 0.00000 -0.03148 -0.03148 4.48497 R6 4.23299 -0.01119 0.00000 -0.01400 -0.01400 4.21899 R7 3.52771 0.22975 0.00000 0.14769 0.14803 3.67574 R8 3.96354 0.10963 0.00000 0.11092 0.11019 4.07373 A1 2.12831 -0.02217 0.00000 -0.02045 -0.02118 2.10713 A2 2.02271 -0.02717 0.00000 -0.02082 -0.02099 2.00172 A3 1.91063 0.01799 0.00000 0.01097 0.00998 1.92061 A4 1.12489 0.10598 0.00000 0.10496 0.10613 1.23102 A5 2.12831 -0.02238 0.00000 -0.02212 -0.02274 2.10557 A6 2.02271 -0.02993 0.00000 -0.02413 -0.02404 1.99867 A7 1.91063 0.01078 0.00000 0.00565 0.00452 1.91515 A8 2.01308 -0.02493 0.00000 -0.02187 -0.02094 1.99214 A9 2.22670 -0.02496 0.00000 -0.02982 -0.03066 2.19605 A10 1.85333 -0.00803 0.00000 -0.00352 -0.00315 1.85018 A11 2.02028 -0.01346 0.00000 -0.01726 -0.01849 2.00178 A12 1.32929 0.08007 0.00000 0.09827 0.09777 1.42706 A13 2.05308 -0.13013 0.00000 -0.12547 -0.12407 1.92901 A14 1.77513 -0.05593 0.00000 -0.07770 -0.07977 1.69536 D1 1.87772 0.02654 0.00000 0.03229 0.03198 1.90969 D2 0.03109 -0.00172 0.00000 -0.00264 -0.00242 0.02867 D3 -1.81553 -0.02668 0.00000 -0.03407 -0.03351 -1.84904 D4 -2.02908 -0.01688 0.00000 -0.01513 -0.01506 -2.04414 D5 -0.02504 -0.00097 0.00000 0.00054 0.00062 -0.02442 D6 1.97901 0.01554 0.00000 0.01528 0.01508 1.99408 D7 -2.22038 -0.00267 0.00000 -0.00371 -0.00375 -2.22413 D8 1.94338 0.00519 0.00000 0.00544 0.00569 1.94907 D9 -0.03290 0.00136 0.00000 0.00243 0.00224 -0.03066 D10 1.97363 0.02643 0.00000 0.04232 0.04102 2.01465 D11 -1.74469 -0.02805 0.00000 -0.04280 -0.04193 -1.78663 D12 0.02742 0.00041 0.00000 -0.00066 -0.00075 0.02667 Item Value Threshold Converged? Maximum Force 0.229754 0.000450 NO RMS Force 0.058447 0.000300 NO Maximum Displacement 0.258136 0.001800 NO RMS Displacement 0.063851 0.001200 NO Predicted change in Energy=-8.750113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.979839 -0.506696 0.630509 2 13 0 -1.048451 -2.150633 -1.685459 3 35 0 1.282521 -2.074596 -2.125390 4 35 0 -2.179416 0.598829 2.569860 5 17 0 -2.129711 -2.919001 -3.481277 6 17 0 -1.839006 -0.419512 -1.283308 7 17 0 -1.960605 -2.658372 0.200629 8 17 0 -5.207004 -0.521400 0.624687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.434603 0.000000 3 Br 5.312344 2.373341 0.000000 4 Br 2.371486 5.190988 6.416976 0.000000 5 Cl 4.842387 2.232593 3.767595 6.999560 0.000000 6 Cl 2.229753 1.945118 3.632125 3.999975 3.341110 7 Cl 2.419368 2.155726 4.033488 4.033669 3.694991 8 Cl 2.227221 5.028393 7.217290 3.768940 5.663670 6 7 8 6 Cl 0.000000 7 Cl 2.688745 0.000000 8 Cl 3.872239 3.909677 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 1.757978 0.408178 -0.099321 2 13 0 -1.665952 0.370893 0.168664 3 35 0 -3.241362 -1.388126 -0.069417 4 35 0 3.174678 -1.492598 -0.036435 5 17 0 -2.683380 2.337625 -0.116433 6 17 0 -0.217882 0.322985 -1.129135 7 17 0 -0.011656 0.404656 1.550445 8 17 0 2.979836 2.269877 -0.139971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5967161 0.2039391 0.1650280 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1616.1021713973 Hartrees. Warning! Cl atom 6 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. NBasis= 124 RedAO= T EigKep= 4.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 -0.000096 -0.000364 Ang= 0.05 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.13292518 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.9992 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 -0.023322058 0.004271558 0.042305544 2 13 0.082445199 -0.117436906 -0.085664541 3 35 -0.014799559 -0.002086423 0.009366808 4 35 -0.000508490 -0.008394830 -0.017174685 5 17 0.002929164 -0.000897289 0.010974431 6 17 -0.044868345 0.186750682 -0.020675364 7 17 -0.017941063 -0.059754147 0.067557917 8 17 0.016065153 -0.002452644 -0.006690110 ------------------------------------------------------------------- Cartesian Forces: Max 0.186750682 RMS 0.056703706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158702687 RMS 0.035697482 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= -7.85D-02 DEPred=-8.75D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3061D-01 Trust test= 8.98D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11778598 RMS(Int)= 0.01870641 Iteration 2 RMS(Cart)= 0.02033106 RMS(Int)= 0.00416467 Iteration 3 RMS(Cart)= 0.00024610 RMS(Int)= 0.00415754 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00415754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48146 -0.01813 -0.06997 0.00000 -0.06997 4.41149 R2 4.21362 0.03205 0.11245 0.00000 0.11611 4.32974 R3 4.57194 0.02297 0.11842 0.00000 0.11764 4.68958 R4 4.20884 -0.01603 -0.04830 0.00000 -0.04830 4.16054 R5 4.48497 -0.01634 -0.06296 0.00000 -0.06296 4.42200 R6 4.21899 -0.00994 -0.02799 0.00000 -0.02799 4.19100 R7 3.67574 0.15870 0.29605 0.00000 0.29682 3.97256 R8 4.07373 0.06297 0.22039 0.00000 0.21683 4.29056 A1 2.10713 -0.01579 -0.04236 0.00000 -0.04676 2.06038 A2 2.00172 -0.01574 -0.04198 0.00000 -0.04311 1.95861 A3 1.92061 0.01548 0.01996 0.00000 0.01392 1.93453 A4 1.23102 0.05643 0.21225 0.00000 0.21863 1.44965 A5 2.10557 -0.01573 -0.04549 0.00000 -0.04913 2.05643 A6 1.99867 -0.01705 -0.04808 0.00000 -0.04776 1.95091 A7 1.91515 0.00979 0.00903 0.00000 0.00225 1.91740 A8 1.99214 -0.00800 -0.04188 0.00000 -0.03706 1.95508 A9 2.19605 -0.01684 -0.06131 0.00000 -0.06546 2.13059 A10 1.85018 0.00075 -0.00630 0.00000 -0.00452 1.84566 A11 2.00178 -0.00987 -0.03699 0.00000 -0.04372 1.95807 A12 1.42706 0.03170 0.19554 0.00000 0.19189 1.61895 A13 1.92901 -0.06714 -0.24815 0.00000 -0.24037 1.68864 A14 1.69536 -0.02103 -0.15953 0.00000 -0.17003 1.52533 D1 1.90969 0.01297 0.06395 0.00000 0.06155 1.97125 D2 0.02867 -0.00019 -0.00484 0.00000 -0.00378 0.02489 D3 -1.84904 -0.01174 -0.06702 0.00000 -0.06339 -1.91243 D4 -2.04414 -0.00535 -0.03011 0.00000 -0.02981 -2.07395 D5 -0.02442 -0.00107 0.00124 0.00000 0.00151 -0.02291 D6 1.99408 0.00335 0.03016 0.00000 0.02923 2.02332 D7 -2.22413 0.00562 -0.00751 0.00000 -0.00840 -2.23253 D8 1.94907 -0.00232 0.01139 0.00000 0.01324 1.96231 D9 -0.03066 0.00005 0.00448 0.00000 0.00362 -0.02704 D10 2.01465 0.01095 0.08204 0.00000 0.07381 2.08845 D11 -1.78663 -0.01443 -0.08386 0.00000 -0.07783 -1.86445 D12 0.02667 0.00063 -0.00150 0.00000 -0.00185 0.02481 Item Value Threshold Converged? Maximum Force 0.158703 0.000450 NO RMS Force 0.035697 0.000300 NO Maximum Displacement 0.510895 0.001800 NO RMS Displacement 0.135463 0.001200 NO Predicted change in Energy=-3.230669D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.934037 -0.541252 0.584095 2 13 0 -1.091001 -2.090319 -1.653076 3 35 0 1.215665 -2.078613 -2.046613 4 35 0 -2.133105 0.528719 2.498086 5 17 0 -2.150825 -2.931260 -3.410386 6 17 0 -1.857143 -0.149158 -1.399878 7 17 0 -1.975687 -2.813746 0.308814 8 17 0 -5.135380 -0.575752 0.569209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.286537 0.000000 3 Br 5.148216 2.340024 0.000000 4 Br 2.334457 5.017717 6.218258 0.000000 5 Cl 4.720322 2.217780 3.730969 6.847029 0.000000 6 Cl 2.291198 2.102186 3.685540 3.966081 3.445067 7 Cl 2.481621 2.270469 4.034004 3.998720 3.725176 8 Cl 2.201664 4.856899 7.031137 3.735516 5.503923 6 7 8 6 Cl 0.000000 7 Cl 3.167603 0.000000 8 Cl 3.847873 3.880732 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 1.685713 0.401287 -0.097287 2 13 0 -1.593219 0.365885 0.123342 3 35 0 -3.145077 -1.377649 -0.042609 4 35 0 3.072375 -1.475105 -0.019732 5 17 0 -2.628246 2.317202 -0.075734 6 17 0 -0.176610 0.310461 -1.428861 7 17 0 0.008663 0.405109 1.731902 8 17 0 2.875143 2.253883 -0.118883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5738389 0.2123208 0.1739490 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.9811752306 Hartrees. Warning! Cl atom 6 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. NBasis= 124 RedAO= T EigKep= 4.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000777 0.000043 -0.000629 Ang= 0.11 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.19945716 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.9993 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 -0.015711147 -0.001065529 0.030841207 2 13 0.039677242 -0.062871347 -0.044061199 3 35 -0.007531888 -0.000416570 0.008232032 4 35 0.002420643 -0.004440655 -0.010147633 5 17 -0.000177738 0.000371547 0.009162794 6 17 -0.020553421 0.070072888 -0.000594229 7 17 -0.007251718 0.000913252 0.013321384 8 17 0.009128028 -0.002563585 -0.006754356 ------------------------------------------------------------------- Cartesian Forces: Max 0.070072888 RMS 0.024752428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069743755 RMS 0.014178271 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 --- 0.02634 0.08882 0.08937 0.10854 0.12229 Eigenvalues --- 0.12524 0.12834 0.14776 0.15930 0.16741 Eigenvalues --- 0.17087 0.17218 0.17584 0.18536 0.19588 Eigenvalues --- 0.24015 0.25371 0.42054 RFO step: Lambda=-1.78116098D-02 EMin= 2.63423380D-02 Quartic linear search produced a step of 0.72571. Iteration 1 RMS(Cart)= 0.11542660 RMS(Int)= 0.01782001 Iteration 2 RMS(Cart)= 0.01444950 RMS(Int)= 0.00387960 Iteration 3 RMS(Cart)= 0.00010583 RMS(Int)= 0.00387777 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00387777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41149 -0.00953 -0.05078 -0.10022 -0.15101 4.26048 R2 4.32974 0.01475 0.08426 0.06948 0.15645 4.48619 R3 4.68958 -0.00189 0.08537 -0.05280 0.03193 4.72152 R4 4.16054 -0.00904 -0.03505 -0.05002 -0.08507 4.07547 R5 4.42200 -0.00881 -0.04569 -0.09386 -0.13955 4.28245 R6 4.19100 -0.00732 -0.02031 -0.04551 -0.06583 4.12517 R7 3.97256 0.06974 0.21540 0.08556 0.30158 4.27414 R8 4.29056 0.01505 0.15736 0.02792 0.18265 4.47321 A1 2.06038 -0.00768 -0.03393 -0.03532 -0.07247 1.98791 A2 1.95861 -0.00371 -0.03128 0.00210 -0.02790 1.93071 A3 1.93453 0.01376 0.01010 0.08852 0.09374 2.02827 A4 1.44965 0.00680 0.15866 -0.03495 0.12912 1.57877 A5 2.05643 -0.00789 -0.03566 -0.04490 -0.08270 1.97374 A6 1.95091 -0.00430 -0.03466 -0.00650 -0.03864 1.91226 A7 1.91740 0.01076 0.00163 0.07329 0.06724 1.98464 A8 1.95508 0.00559 -0.02690 0.02937 0.00589 1.96096 A9 2.13059 -0.00755 -0.04751 -0.05020 -0.10058 2.03001 A10 1.84566 0.00613 -0.00328 0.04163 0.04000 1.88565 A11 1.95807 -0.00532 -0.03173 -0.03199 -0.06941 1.88866 A12 1.61895 -0.01023 0.13926 -0.06729 0.06923 1.68818 A13 1.68864 -0.00705 -0.17444 0.03254 -0.13535 1.55328 A14 1.52533 0.01045 -0.12339 0.06945 -0.06317 1.46216 D1 1.97125 -0.00068 0.04467 -0.01364 0.02667 1.99792 D2 0.02489 0.00057 -0.00275 0.00512 0.00294 0.02783 D3 -1.91243 0.00248 -0.04600 0.03385 -0.00679 -1.91921 D4 -2.07395 0.00504 -0.02163 0.04708 0.02540 -2.04854 D5 -0.02291 -0.00085 0.00110 -0.00489 -0.00384 -0.02674 D6 2.02332 -0.00703 0.02121 -0.06730 -0.04692 1.97640 D7 -2.23253 0.01157 -0.00610 0.07785 0.07228 -2.16025 D8 1.96231 -0.00841 0.00961 -0.05339 -0.04275 1.91957 D9 -0.02704 -0.00052 0.00263 -0.00488 -0.00254 -0.02958 D10 2.08845 -0.00297 0.05356 -0.02775 0.01760 2.10605 D11 -1.86445 -0.00059 -0.05648 -0.00474 -0.05394 -1.91839 D12 0.02481 0.00058 -0.00134 0.00498 0.00345 0.02826 Item Value Threshold Converged? Maximum Force 0.069744 0.000450 NO RMS Force 0.014178 0.000300 NO Maximum Displacement 0.433143 0.001800 NO RMS Displacement 0.121088 0.001200 NO Predicted change in Energy=-5.550280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.912899 -0.569771 0.594151 2 13 0 -1.111892 -2.028487 -1.684431 3 35 0 1.141385 -2.089146 -1.918133 4 35 0 -2.047060 0.449233 2.409349 5 17 0 -2.190900 -2.972023 -3.330861 6 17 0 -1.896016 0.080051 -1.450232 7 17 0 -1.978936 -2.874198 0.349353 8 17 0 -5.065194 -0.647040 0.481055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250141 0.000000 3 Br 5.005726 2.266176 0.000000 4 Br 2.254549 4.875723 5.944464 0.000000 5 Cl 4.658092 2.182946 3.725507 6.683988 0.000000 6 Cl 2.373989 2.261777 3.761669 3.880139 3.597065 7 Cl 2.498519 2.367122 3.936268 3.910680 3.687611 8 Cl 2.156648 4.714480 6.808626 3.745566 5.310161 6 7 8 6 Cl 0.000000 7 Cl 3.460198 0.000000 8 Cl 3.781827 3.808223 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 1.669734 0.396227 -0.062150 2 13 0 -1.578962 0.371793 0.031613 3 35 0 -3.007431 -1.386830 -0.016060 4 35 0 2.936440 -1.467555 0.006879 5 17 0 -2.575236 2.313522 -0.017169 6 17 0 -0.081659 0.310038 -1.662467 7 17 0 -0.000818 0.394117 1.795765 8 17 0 2.734457 2.271689 -0.073875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5524385 0.2256004 0.1847533 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1626.8470194545 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000772 0.002522 -0.001980 Ang= -0.38 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21712966 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.9993 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 -0.005563234 -0.008450242 0.004662460 2 13 0.006234509 -0.026684572 -0.017229803 3 35 0.010236938 0.000991652 0.004028581 4 35 0.008243067 0.005165053 0.007749421 5 17 -0.003665042 0.000575264 0.002294590 6 17 -0.008800849 0.012387386 0.007566519 7 17 -0.003442974 0.018160987 -0.003926013 8 17 -0.003242416 -0.002145528 -0.005145755 ------------------------------------------------------------------- Cartesian Forces: Max 0.026684572 RMS 0.009474639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020397055 RMS 0.007812573 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= -1.77D-02 DEPred=-5.55D-03 R= 3.18D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 8.4853D-01 1.6584D+00 Trust test= 3.18D+00 RLast= 5.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02534 0.08865 0.09112 0.10338 0.11406 Eigenvalues --- 0.12606 0.14042 0.14208 0.15927 0.16402 Eigenvalues --- 0.17081 0.17342 0.17481 0.17603 0.19361 Eigenvalues --- 0.21507 0.25410 0.38980 RFO step: Lambda=-9.46678063D-03 EMin= 2.53356751D-02 Quartic linear search produced a step of 0.01241. Iteration 1 RMS(Cart)= 0.04936229 RMS(Int)= 0.00115572 Iteration 2 RMS(Cart)= 0.00117056 RMS(Int)= 0.00052497 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00052497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26048 0.01174 -0.00187 0.09917 0.09730 4.35778 R2 4.48619 0.00139 0.00194 0.02962 0.03126 4.51745 R3 4.72152 -0.00911 0.00040 -0.05534 -0.05511 4.66640 R4 4.07547 0.00358 -0.00106 0.00891 0.00786 4.08333 R5 4.28245 0.00973 -0.00173 0.08057 0.07883 4.36128 R6 4.12517 -0.00016 -0.00082 -0.00814 -0.00895 4.11622 R7 4.27414 0.02040 0.00374 0.07689 0.08081 4.35495 R8 4.47321 -0.00110 0.00227 0.02734 0.02992 4.50313 A1 1.98791 -0.00169 -0.00090 -0.01969 -0.02052 1.96739 A2 1.93071 0.00119 -0.00035 -0.00028 -0.00071 1.92999 A3 2.02827 0.00914 0.00116 0.06383 0.06488 2.09315 A4 1.57877 -0.00976 0.00160 -0.01943 -0.01877 1.55999 A5 1.97374 -0.00302 -0.00103 -0.03258 -0.03385 1.93989 A6 1.91226 -0.00013 -0.00048 -0.01205 -0.01307 1.89920 A7 1.98464 0.00903 0.00083 0.06260 0.06298 2.04762 A8 1.96096 0.00436 0.00007 0.00507 0.00326 1.96423 A9 2.03001 -0.00105 -0.00125 -0.02737 -0.02944 2.00057 A10 1.88565 0.00179 0.00050 0.00855 0.00823 1.89388 A11 1.88866 -0.00011 -0.00086 -0.00996 -0.01120 1.87746 A12 1.68818 -0.01770 0.00086 -0.05508 -0.05402 1.63416 A13 1.55328 0.01100 -0.00168 0.02441 0.02280 1.57608 A14 1.46216 0.01645 -0.00078 0.04988 0.04977 1.51193 D1 1.99792 -0.00364 0.00033 -0.00950 -0.00914 1.98878 D2 0.02783 0.00008 0.00004 0.00407 0.00402 0.03185 D3 -1.91921 0.00526 -0.00008 0.03208 0.03159 -1.88763 D4 -2.04854 0.00555 0.00032 0.02552 0.02599 -2.02255 D5 -0.02674 -0.00017 -0.00005 -0.00410 -0.00411 -0.03086 D6 1.97640 -0.00730 -0.00058 -0.04889 -0.04938 1.92701 D7 -2.16025 0.00940 0.00090 0.05671 0.05757 -2.10267 D8 1.91957 -0.00667 -0.00053 -0.03409 -0.03468 1.88489 D9 -0.02958 0.00002 -0.00003 -0.00361 -0.00350 -0.03307 D10 2.10605 -0.00642 0.00022 -0.03612 -0.03459 2.07147 D11 -1.91839 0.00517 -0.00067 0.01916 0.01804 -1.90035 D12 0.02826 0.00000 0.00004 0.00383 0.00381 0.03207 Item Value Threshold Converged? Maximum Force 0.020397 0.000450 NO RMS Force 0.007813 0.000300 NO Maximum Displacement 0.105605 0.001800 NO RMS Displacement 0.049396 0.001200 NO Predicted change in Energy=-4.973907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.933630 -0.569257 0.624653 2 13 0 -1.106242 -2.041791 -1.736719 3 35 0 1.196354 -2.097076 -1.882890 4 35 0 -1.991176 0.471290 2.454093 5 17 0 -2.232847 -2.993881 -3.339489 6 17 0 -1.921479 0.092841 -1.437340 7 17 0 -1.989145 -2.831848 0.330832 8 17 0 -5.083347 -0.681658 0.437111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.329232 0.000000 3 Br 5.067423 2.307893 0.000000 4 Br 2.306037 4.966043 5.963746 0.000000 5 Cl 4.699396 2.178207 3.832148 6.755102 0.000000 6 Cl 2.390531 2.304538 3.836031 3.910413 3.639090 7 Cl 2.469353 2.382955 3.948146 3.926698 3.681970 8 Cl 2.160807 4.732110 6.842547 3.867689 5.266349 6 7 8 6 Cl 0.000000 7 Cl 3.418306 0.000000 8 Cl 3.756438 3.769442 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 1.700802 0.422802 -0.043483 2 13 0 -1.627936 0.402920 0.010320 3 35 0 -3.009430 -1.445712 -0.009682 4 35 0 2.953915 -1.512341 0.008812 5 17 0 -2.579522 2.362237 -0.001815 6 17 0 -0.050512 0.345212 -1.668757 7 17 0 0.002037 0.405592 1.748612 8 17 0 2.686572 2.345635 -0.050888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5289767 0.2253613 0.1812045 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.1644196049 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001661 0.000751 -0.002168 Ang= -0.32 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22386342 A.U. after 12 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.9993 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 0.001767213 -0.002291174 0.010223907 2 13 0.011784371 -0.017240939 -0.011175353 3 35 -0.002717459 0.001026670 0.003168568 4 35 0.000323495 -0.001483916 -0.003755303 5 17 -0.001763735 0.000820528 0.001488845 6 17 -0.005652603 0.005452633 0.006419118 7 17 -0.002374863 0.014634574 -0.003561477 8 17 -0.001366420 -0.000918375 -0.002808305 ------------------------------------------------------------------- Cartesian Forces: Max 0.017240939 RMS 0.006648242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012372329 RMS 0.004907768 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= -6.73D-03 DEPred=-4.97D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 1.4270D+00 7.0234D-01 Trust test= 1.35D+00 RLast= 2.34D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02500 0.06635 0.08882 0.11399 0.11814 Eigenvalues --- 0.13426 0.13700 0.14023 0.15353 0.16132 Eigenvalues --- 0.16813 0.17089 0.17273 0.17788 0.17971 Eigenvalues --- 0.20076 0.24606 0.35157 RFO step: Lambda=-5.78076996D-03 EMin= 2.49951678D-02 Quartic linear search produced a step of 0.87979. Iteration 1 RMS(Cart)= 0.07048477 RMS(Int)= 0.00400758 Iteration 2 RMS(Cart)= 0.00330396 RMS(Int)= 0.00240382 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00240382 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00240382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35778 -0.00351 0.08560 -0.09641 -0.01081 4.34697 R2 4.51745 -0.00061 0.02750 0.00067 0.02665 4.54409 R3 4.66640 -0.00778 -0.04849 -0.08572 -0.13468 4.53172 R4 4.08333 0.00165 0.00691 0.01104 0.01796 4.10129 R5 4.36128 -0.00294 0.06936 -0.08083 -0.01147 4.34981 R6 4.11622 -0.00054 -0.00788 -0.00609 -0.01397 4.10224 R7 4.35495 0.01154 0.07109 0.03779 0.10937 4.46432 R8 4.50313 -0.00175 0.02632 0.00221 0.03006 4.53319 A1 1.96739 -0.00068 -0.01805 -0.01009 -0.02765 1.93974 A2 1.92999 0.00138 -0.00063 0.00950 0.00810 1.93809 A3 2.09315 0.00460 0.05708 0.04199 0.09826 2.19141 A4 1.55999 -0.00751 -0.01652 -0.03798 -0.05878 1.50122 A5 1.93989 -0.00152 -0.02978 -0.02299 -0.05390 1.88599 A6 1.89920 0.00057 -0.01149 -0.00162 -0.01613 1.88307 A7 2.04762 0.00530 0.05541 0.05305 0.10684 2.15446 A8 1.96423 0.00208 0.00287 -0.00217 -0.00731 1.95692 A9 2.00057 -0.00040 -0.02590 -0.01601 -0.04578 1.95480 A10 1.89388 0.00092 0.00724 0.00337 0.00758 1.90146 A11 1.87746 0.00090 -0.00985 0.00696 -0.00480 1.87266 A12 1.63416 -0.01237 -0.04753 -0.07047 -0.11671 1.51745 A13 1.57608 0.00805 0.02006 0.04262 0.06201 1.63810 A14 1.51193 0.01182 0.04378 0.06554 0.11295 1.62488 D1 1.98878 -0.00180 -0.00804 -0.00359 -0.01138 1.97739 D2 0.03185 0.00016 0.00354 0.00460 0.00756 0.03941 D3 -1.88763 0.00280 0.02779 0.02480 0.05029 -1.83734 D4 -2.02255 0.00335 0.02287 0.02026 0.04414 -1.97841 D5 -0.03086 -0.00022 -0.00362 -0.00458 -0.00793 -0.03878 D6 1.92701 -0.00450 -0.04345 -0.04306 -0.08606 1.84095 D7 -2.10267 0.00601 0.05065 0.05038 0.09917 -2.00350 D8 1.88489 -0.00365 -0.03051 -0.02261 -0.05249 1.83240 D9 -0.03307 -0.00009 -0.00308 -0.00399 -0.00629 -0.03936 D10 2.07147 -0.00439 -0.03043 -0.04146 -0.06583 2.00564 D11 -1.90035 0.00346 0.01588 0.02499 0.03914 -1.86121 D12 0.03207 0.00012 0.00335 0.00433 0.00737 0.03944 Item Value Threshold Converged? Maximum Force 0.012372 0.000450 NO RMS Force 0.004908 0.000300 NO Maximum Displacement 0.198812 0.001800 NO RMS Displacement 0.070246 0.001200 NO Predicted change in Energy=-4.386272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.954289 -0.566071 0.693947 2 13 0 -1.079853 -2.074154 -1.823885 3 35 0 1.221818 -2.099322 -1.816339 4 35 0 -1.930515 0.479853 2.468600 5 17 0 -2.281550 -3.022251 -3.363194 6 17 0 -1.947446 0.080301 -1.391891 7 17 0 -1.992692 -2.726642 0.296380 8 17 0 -5.096984 -0.723097 0.386633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.482429 0.000000 3 Br 5.108059 2.301821 0.000000 4 Br 2.300318 5.066756 5.911857 0.000000 5 Cl 4.790177 2.170814 3.939308 6.811592 0.000000 6 Cl 2.404631 2.362417 3.869774 3.881150 3.691001 7 Cl 2.398082 2.398863 3.897459 3.873502 3.682840 8 Cl 2.170309 4.780072 6.831862 3.975953 5.222450 6 7 8 6 Cl 0.000000 7 Cl 3.275856 0.000000 8 Cl 3.705157 3.695804 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 1.757482 0.434576 -0.004267 2 13 0 -1.724927 0.428443 -0.014111 3 35 0 -2.965892 -1.510157 0.000615 4 35 0 2.945911 -1.534940 0.006330 5 17 0 -2.605198 2.412583 0.013221 6 17 0 -0.007916 0.373376 -1.635793 7 17 0 0.012216 0.396077 1.639923 8 17 0 2.617140 2.427325 -0.017596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5144881 0.2289675 0.1795802 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1609.1320407142 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002429 0.000871 -0.004322 Ang= -0.58 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22860243 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.9993 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 0.002184077 -0.000920035 0.000485491 2 13 0.003021317 -0.003353157 -0.000047192 3 35 -0.002577534 0.000037865 0.000042326 4 35 -0.001898684 -0.000756978 -0.001755721 5 17 0.000316693 0.000482199 0.000138427 6 17 -0.001817075 0.002374515 0.001002059 7 17 -0.000285503 0.001502667 -0.000422334 8 17 0.001056708 0.000632925 0.000556944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353157 RMS 0.001510733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623909 RMS 0.000974270 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 4 5 6 DE= -4.74D-03 DEPred=-4.39D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.4270D+00 1.0570D+00 Trust test= 1.08D+00 RLast= 3.52D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02444 0.06115 0.08889 0.11676 0.12421 Eigenvalues --- 0.12781 0.13180 0.13814 0.14892 0.15302 Eigenvalues --- 0.16293 0.17097 0.17906 0.18495 0.18640 Eigenvalues --- 0.20091 0.24681 0.34674 RFO step: Lambda=-1.63370331D-04 EMin= 2.44370234D-02 Quartic linear search produced a step of 0.02606. Iteration 1 RMS(Cart)= 0.00551293 RMS(Int)= 0.00005490 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00005235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34697 -0.00254 -0.00028 -0.01325 -0.01353 4.33344 R2 4.54409 -0.00087 0.00069 -0.00313 -0.00247 4.54163 R3 4.53172 -0.00119 -0.00351 -0.00937 -0.01289 4.51883 R4 4.10129 -0.00117 0.00047 -0.00614 -0.00567 4.09562 R5 4.34981 -0.00258 -0.00030 -0.01623 -0.01653 4.33328 R6 4.10224 -0.00048 -0.00036 -0.00265 -0.00302 4.09923 R7 4.46432 0.00262 0.00285 0.00796 0.01081 4.47513 R8 4.53319 -0.00068 0.00078 -0.00041 0.00041 4.53360 A1 1.93974 0.00033 -0.00072 0.00094 0.00021 1.93995 A2 1.93809 0.00103 0.00021 0.00626 0.00645 1.94454 A3 2.19141 -0.00151 0.00256 -0.00721 -0.00469 2.18672 A4 1.50122 0.00046 -0.00153 0.00399 0.00237 1.50358 A5 1.88599 -0.00016 -0.00140 -0.00299 -0.00444 1.88156 A6 1.88307 0.00057 -0.00042 0.00305 0.00255 1.88562 A7 2.15446 -0.00001 0.00278 0.00111 0.00386 2.15832 A8 1.95692 0.00011 -0.00019 0.00020 -0.00015 1.95676 A9 1.95480 0.00006 -0.00119 -0.00106 -0.00233 1.95246 A10 1.90146 -0.00042 0.00020 -0.00290 -0.00276 1.89870 A11 1.87266 0.00054 -0.00013 0.00241 0.00224 1.87489 A12 1.51745 -0.00037 -0.00304 -0.00013 -0.00315 1.51431 A13 1.63810 -0.00046 0.00162 -0.00359 -0.00199 1.63611 A14 1.62488 0.00038 0.00294 -0.00015 0.00288 1.62776 D1 1.97739 0.00116 -0.00030 0.00674 0.00644 1.98383 D2 0.03941 -0.00015 0.00020 -0.00161 -0.00143 0.03798 D3 -1.83734 -0.00090 0.00131 -0.00600 -0.00473 -1.84207 D4 -1.97841 -0.00049 0.00115 -0.00151 -0.00034 -1.97875 D5 -0.03878 0.00012 -0.00021 0.00150 0.00131 -0.03748 D6 1.84095 0.00012 -0.00224 -0.00029 -0.00253 1.83843 D7 -2.00350 0.00023 0.00258 0.00285 0.00539 -1.99811 D8 1.83240 0.00058 -0.00137 0.00403 0.00269 1.83509 D9 -0.03936 0.00015 -0.00016 0.00167 0.00152 -0.03784 D10 2.00564 -0.00018 -0.00172 -0.00156 -0.00315 2.00249 D11 -1.86121 0.00038 0.00102 0.00135 0.00234 -1.85887 D12 0.03944 -0.00015 0.00019 -0.00161 -0.00143 0.03801 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.014061 0.001800 NO RMS Displacement 0.005512 0.001200 NO Predicted change in Energy=-8.505860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.949493 -0.571197 0.695954 2 13 0 -1.078269 -2.076929 -1.825596 3 35 0 1.214651 -2.099896 -1.812076 4 35 0 -1.936054 0.481371 2.463331 5 17 0 -2.281116 -3.019360 -3.365234 6 17 0 -1.950774 0.081180 -1.390414 7 17 0 -1.990912 -2.725153 0.296306 8 17 0 -5.089543 -0.721398 0.387980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.482373 0.000000 3 Br 5.095806 2.293075 0.000000 4 Br 2.293160 5.067109 5.904997 0.000000 5 Cl 4.788891 2.169217 3.934222 6.807816 0.000000 6 Cl 2.403325 2.368139 3.867145 3.874497 3.690852 7 Cl 2.391259 2.399079 3.887397 3.870504 3.684787 8 Cl 2.167308 4.777835 6.817871 3.962099 5.220585 6 7 8 6 Cl 0.000000 7 Cl 3.274468 0.000000 8 Cl 3.695766 3.691199 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 1.752754 0.431713 0.002951 2 13 0 -1.729576 0.425410 -0.013246 3 35 0 -2.958375 -1.510579 0.000598 4 35 0 2.946601 -1.526171 0.003731 5 17 0 -2.609272 2.408113 0.009724 6 17 0 -0.004838 0.375026 -1.635227 7 17 0 0.009386 0.391879 1.639167 8 17 0 2.611238 2.421667 -0.014702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5166412 0.2293528 0.1800589 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.4030290811 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000347 0.000160 -0.000694 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22872210 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.9993 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 0.001759176 -0.000742149 -0.000734278 2 13 0.000773620 -0.002255157 0.000320390 3 35 -0.000325366 -0.000020829 -0.000028184 4 35 -0.000925467 -0.000035543 -0.000245782 5 17 0.000120581 0.000233636 -0.000097855 6 17 -0.001338273 0.001700792 0.000721525 7 17 -0.000082259 0.000725613 -0.000383845 8 17 0.000017988 0.000393635 0.000448028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255157 RMS 0.000849420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001922295 RMS 0.000546951 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 4 5 6 7 DE= -1.20D-04 DEPred=-8.51D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.7777D+00 9.8019D-02 Trust test= 1.41D+00 RLast= 3.27D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.02430 0.05969 0.08930 0.09038 0.11993 Eigenvalues --- 0.12466 0.12894 0.13333 0.14323 0.15555 Eigenvalues --- 0.15858 0.17047 0.17228 0.18373 0.20034 Eigenvalues --- 0.20442 0.24667 0.31596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.96920158D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.68832 -0.68832 Iteration 1 RMS(Cart)= 0.00644739 RMS(Int)= 0.00003437 Iteration 2 RMS(Cart)= 0.00003575 RMS(Int)= 0.00001443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33344 -0.00061 -0.00931 -0.00017 -0.00949 4.32396 R2 4.54163 -0.00066 -0.00170 -0.00380 -0.00550 4.53613 R3 4.51883 -0.00051 -0.00887 -0.00395 -0.01282 4.50600 R4 4.09562 -0.00011 -0.00390 0.00169 -0.00222 4.09340 R5 4.33328 -0.00033 -0.01138 0.00557 -0.00581 4.32748 R6 4.09923 -0.00010 -0.00208 0.00009 -0.00199 4.09724 R7 4.47513 0.00192 0.00744 0.00492 0.01236 4.48749 R8 4.53360 -0.00054 0.00028 -0.00189 -0.00161 4.53199 A1 1.93995 0.00043 0.00014 0.00335 0.00344 1.94339 A2 1.94454 0.00070 0.00444 0.00439 0.00880 1.95334 A3 2.18672 -0.00133 -0.00323 -0.00879 -0.01205 2.17467 A4 1.50358 0.00034 0.00163 0.00233 0.00396 1.50754 A5 1.88156 0.00008 -0.00305 0.00069 -0.00239 1.87917 A6 1.88562 0.00037 0.00176 0.00203 0.00378 1.88941 A7 2.15832 -0.00011 0.00266 -0.00070 0.00196 2.16028 A8 1.95676 0.00012 -0.00011 0.00055 0.00044 1.95720 A9 1.95246 0.00010 -0.00161 0.00036 -0.00124 1.95122 A10 1.89870 -0.00032 -0.00190 -0.00245 -0.00434 1.89435 A11 1.87489 0.00039 0.00154 0.00247 0.00400 1.87890 A12 1.51431 -0.00019 -0.00216 0.00012 -0.00206 1.51225 A13 1.63611 -0.00034 -0.00137 -0.00197 -0.00334 1.63277 A14 1.62776 0.00020 0.00198 -0.00034 0.00164 1.62940 D1 1.98383 0.00079 0.00443 0.00409 0.00852 1.99235 D2 0.03798 -0.00013 -0.00098 -0.00181 -0.00280 0.03518 D3 -1.84207 -0.00063 -0.00326 -0.00470 -0.00794 -1.85001 D4 -1.97875 -0.00055 -0.00023 -0.00315 -0.00341 -1.98216 D5 -0.03748 0.00011 0.00090 0.00173 0.00265 -0.03483 D6 1.83843 0.00032 -0.00174 0.00327 0.00154 1.83996 D7 -1.99811 0.00008 0.00371 0.00131 0.00502 -1.99309 D8 1.83509 0.00046 0.00185 0.00435 0.00620 1.84129 D9 -0.03784 0.00013 0.00105 0.00182 0.00286 -0.03497 D10 2.00249 -0.00006 -0.00217 -0.00114 -0.00331 1.99918 D11 -1.85887 0.00025 0.00161 0.00060 0.00221 -1.85666 D12 0.03801 -0.00013 -0.00098 -0.00182 -0.00281 0.03520 Item Value Threshold Converged? Maximum Force 0.001922 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.018506 0.001800 NO RMS Displacement 0.006445 0.001200 NO Predicted change in Energy=-4.668350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.942871 -0.576561 0.695805 2 13 0 -1.077207 -2.081213 -1.826582 3 35 0 1.212635 -2.102163 -1.809493 4 35 0 -1.945847 0.485145 2.460545 5 17 0 -2.279676 -3.015596 -3.369933 6 17 0 -1.955659 0.081561 -1.390886 7 17 0 -1.989492 -2.725228 0.295791 8 17 0 -5.083395 -0.717326 0.395004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479528 0.000000 3 Br 5.086473 2.290001 0.000000 4 Br 2.288140 5.071507 5.907910 0.000000 5 Cl 4.787374 2.168164 3.932629 6.808899 0.000000 6 Cl 2.400415 2.374680 3.870655 3.872531 3.689716 7 Cl 2.384473 2.398225 3.882531 3.872282 3.688638 8 Cl 2.166135 4.779663 6.813045 3.944186 5.226628 6 7 8 6 Cl 0.000000 7 Cl 3.274765 0.000000 8 Cl 3.689221 3.689682 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 1.745675 0.426904 0.009499 2 13 0 -1.733794 0.424596 -0.010672 3 35 0 -2.957042 -1.511287 0.000546 4 35 0 2.950864 -1.518094 0.000268 5 17 0 -2.613334 2.406290 0.004675 6 17 0 -0.002213 0.379657 -1.635083 7 17 0 0.005908 0.388261 1.639661 8 17 0 2.613271 2.411605 -0.010032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5186808 0.2291208 0.1801668 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1612.3919694787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000495 0.000168 -0.000348 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22878200 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.9993 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 0.000763839 -0.000216892 -0.001316324 2 13 -0.000080754 -0.001244256 0.000352073 3 35 0.000444188 -0.000034380 -0.000034637 4 35 -0.000004027 0.000421428 0.000800777 5 17 -0.000002698 0.000018618 -0.000185791 6 17 -0.000756101 0.000936299 0.000494271 7 17 0.000154759 0.000018525 -0.000370135 8 17 -0.000519206 0.000100658 0.000259766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316324 RMS 0.000551377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185901 RMS 0.000357542 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 4 5 6 7 8 DE= -5.99D-05 DEPred=-4.67D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.7777D+00 9.8201D-02 Trust test= 1.28D+00 RLast= 3.27D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02384 0.05420 0.06760 0.09201 0.12003 Eigenvalues --- 0.12578 0.12921 0.13307 0.14244 0.15513 Eigenvalues --- 0.16120 0.16979 0.17222 0.18372 0.20093 Eigenvalues --- 0.23199 0.25009 0.31673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.08068427D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88002 -1.35088 0.47086 Iteration 1 RMS(Cart)= 0.00571750 RMS(Int)= 0.00002223 Iteration 2 RMS(Cart)= 0.00002073 RMS(Int)= 0.00001046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32396 0.00081 -0.00198 0.00683 0.00485 4.32881 R2 4.53613 -0.00040 -0.00368 -0.00226 -0.00594 4.53019 R3 4.50600 0.00018 -0.00521 0.00082 -0.00439 4.50161 R4 4.09340 0.00047 0.00072 0.00152 0.00224 4.09564 R5 4.32748 0.00044 0.00267 -0.00488 -0.00221 4.32527 R6 4.09724 0.00013 -0.00033 0.00017 -0.00016 4.09708 R7 4.48749 0.00119 0.00578 0.00357 0.00936 4.49685 R8 4.53199 -0.00039 -0.00161 -0.00140 -0.00302 4.52897 A1 1.94339 0.00039 0.00293 0.00233 0.00525 1.94865 A2 1.95334 0.00024 0.00471 0.00094 0.00562 1.95897 A3 2.17467 -0.00076 -0.00839 -0.00345 -0.01182 2.16285 A4 1.50754 0.00006 0.00237 -0.00002 0.00234 1.50988 A5 1.87917 0.00026 -0.00002 0.00147 0.00145 1.88062 A6 1.88941 0.00010 0.00213 0.00002 0.00214 1.89155 A7 2.16028 -0.00013 -0.00010 -0.00004 -0.00014 2.16014 A8 1.95720 0.00010 0.00046 0.00016 0.00062 1.95782 A9 1.95122 0.00007 0.00001 -0.00021 -0.00020 1.95102 A10 1.89435 -0.00010 -0.00252 -0.00055 -0.00307 1.89128 A11 1.87890 0.00021 0.00247 0.00122 0.00368 1.88258 A12 1.51225 -0.00015 -0.00033 -0.00077 -0.00112 1.51113 A13 1.63277 -0.00007 -0.00200 0.00022 -0.00178 1.63099 A14 1.62940 0.00016 0.00009 0.00066 0.00075 1.63016 D1 1.99235 0.00025 0.00447 -0.00001 0.00449 1.99684 D2 0.03518 -0.00007 -0.00179 -0.00122 -0.00302 0.03216 D3 -1.85001 -0.00020 -0.00476 -0.00129 -0.00607 -1.85607 D4 -1.98216 -0.00042 -0.00284 -0.00143 -0.00430 -1.98646 D5 -0.03483 0.00005 0.00171 0.00117 0.00290 -0.03193 D6 1.83996 0.00036 0.00254 0.00272 0.00528 1.84524 D7 -1.99309 0.00003 0.00189 0.00173 0.00363 -1.98946 D8 1.84129 0.00024 0.00419 0.00220 0.00639 1.84768 D9 -0.03497 0.00006 0.00180 0.00120 0.00300 -0.03197 D10 1.99918 -0.00001 -0.00143 -0.00140 -0.00283 1.99635 D11 -1.85666 0.00008 0.00085 -0.00046 0.00039 -1.85627 D12 0.03520 -0.00007 -0.00180 -0.00123 -0.00303 0.03217 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.017520 0.001800 NO RMS Displacement 0.005722 0.001200 NO Predicted change in Energy=-1.394411D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.938469 -0.578054 0.693454 2 13 0 -1.076143 -2.085278 -1.827635 3 35 0 1.212524 -2.104634 -1.808138 4 35 0 -1.952465 0.489719 2.464047 5 17 0 -2.275954 -3.014437 -3.376084 6 17 0 -1.959747 0.081109 -1.393297 7 17 0 -1.989141 -2.725975 0.293629 8 17 0 -5.082116 -0.713832 0.404275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.477912 0.000000 3 Br 5.081255 2.288832 0.000000 4 Br 2.290708 5.081052 5.916029 0.000000 5 Cl 4.789157 2.168081 3.931370 6.818422 0.000000 6 Cl 2.397274 2.379630 3.874645 3.878932 3.689694 7 Cl 2.382152 2.396626 3.879968 3.879787 3.692189 8 Cl 2.167322 4.786450 6.815541 3.935215 5.240080 6 7 8 6 Cl 0.000000 7 Cl 3.275103 0.000000 8 Cl 3.689497 3.691538 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 1.739534 0.425773 0.010672 2 13 0 -1.738327 0.423486 -0.008163 3 35 0 -2.956893 -1.513979 0.000741 4 35 0 2.959135 -1.513238 -0.001779 5 17 0 -2.622346 2.403131 0.001354 6 17 0 -0.002623 0.385384 -1.635591 7 17 0 0.001700 0.387420 1.639509 8 17 0 2.617729 2.407138 -0.005054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5195796 0.2284851 0.1798861 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.7798663577 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000398 0.000106 -0.000559 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22880861 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.9993 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 0.000194740 0.000556695 -0.000480577 2 13 -0.000469013 -0.000735980 0.000181271 3 35 0.000721902 -0.000008540 -0.000014596 4 35 0.000013976 0.000011274 0.000206092 5 17 -0.000016858 -0.000029647 -0.000098921 6 17 -0.000389929 0.000492655 0.000396182 7 17 0.000231811 -0.000236981 -0.000303998 8 17 -0.000286629 -0.000049476 0.000114548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735980 RMS 0.000341578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724302 RMS 0.000229511 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 4 5 6 7 8 9 DE= -2.66D-05 DEPred=-1.39D-05 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 1.7777D+00 7.5009D-02 Trust test= 1.91D+00 RLast= 2.50D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.02191 0.04696 0.06236 0.09965 0.12010 Eigenvalues --- 0.12801 0.12952 0.13318 0.14438 0.15477 Eigenvalues --- 0.16039 0.17044 0.17211 0.18388 0.20160 Eigenvalues --- 0.21990 0.24653 0.26844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.77945502D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16423 0.35717 -0.96974 0.44834 Iteration 1 RMS(Cart)= 0.00391471 RMS(Int)= 0.00001196 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000899 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32881 0.00017 0.00192 -0.00090 0.00101 4.32983 R2 4.53019 -0.00028 -0.00273 -0.00157 -0.00430 4.52589 R3 4.50161 0.00041 -0.00163 0.00248 0.00086 4.50248 R4 4.09564 0.00027 0.00176 0.00032 0.00208 4.09772 R5 4.32527 0.00072 0.00402 0.00045 0.00447 4.32974 R6 4.09708 0.00009 0.00029 -0.00005 0.00024 4.09732 R7 4.49685 0.00072 0.00313 0.00300 0.00613 4.50298 R8 4.52897 -0.00027 -0.00152 -0.00091 -0.00244 4.52653 A1 1.94865 0.00019 0.00256 0.00107 0.00363 1.95228 A2 1.95897 -0.00009 0.00262 -0.00091 0.00169 1.96066 A3 2.16285 -0.00018 -0.00612 -0.00023 -0.00632 2.15653 A4 1.50988 -0.00007 0.00139 -0.00074 0.00064 1.51052 A5 1.88062 0.00025 0.00098 0.00146 0.00244 1.88306 A6 1.89155 -0.00005 0.00118 -0.00072 0.00045 1.89200 A7 2.16014 -0.00006 -0.00073 0.00050 -0.00024 2.15991 A8 1.95782 0.00003 0.00040 -0.00015 0.00026 1.95808 A9 1.95102 0.00005 0.00036 -0.00027 0.00010 1.95112 A10 1.89128 0.00002 -0.00153 0.00004 -0.00149 1.88979 A11 1.88258 0.00009 0.00169 0.00038 0.00207 1.88465 A12 1.51113 -0.00014 0.00015 -0.00099 -0.00085 1.51028 A13 1.63099 0.00007 -0.00114 0.00092 -0.00023 1.63076 A14 1.63016 0.00014 -0.00031 0.00088 0.00057 1.63073 D1 1.99684 -0.00012 0.00229 -0.00213 0.00019 1.99703 D2 0.03216 -0.00001 -0.00132 -0.00095 -0.00227 0.02990 D3 -1.85607 0.00005 -0.00302 -0.00002 -0.00305 -1.85912 D4 -1.98646 -0.00017 -0.00233 0.00016 -0.00218 -1.98864 D5 -0.03193 0.00000 0.00127 0.00092 0.00219 -0.02974 D6 1.84524 0.00024 0.00280 0.00218 0.00500 1.85024 D7 -1.98946 0.00001 0.00080 0.00164 0.00244 -1.98702 D8 1.84768 0.00006 0.00308 0.00100 0.00407 1.85175 D9 -0.03197 0.00001 0.00130 0.00092 0.00223 -0.02974 D10 1.99635 -0.00003 -0.00078 -0.00155 -0.00233 1.99402 D11 -1.85627 0.00001 0.00017 -0.00070 -0.00052 -1.85679 D12 0.03217 -0.00001 -0.00132 -0.00096 -0.00228 0.02989 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.014638 0.001800 NO RMS Displacement 0.003916 0.001200 NO Predicted change in Energy=-7.400294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.936932 -0.576838 0.691681 2 13 0 -1.075714 -2.087891 -1.828384 3 35 0 1.215313 -2.105851 -1.806772 4 35 0 -1.955217 0.490784 2.465440 5 17 0 -2.273134 -3.014757 -3.380229 6 17 0 -1.962821 0.080838 -1.395085 7 17 0 -1.989978 -2.726261 0.291580 8 17 0 -5.083030 -0.711406 0.412021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478237 0.000000 3 Br 5.081465 2.291200 0.000000 4 Br 2.291245 5.085274 5.920014 0.000000 5 Cl 4.792132 2.168206 3.933337 6.823616 0.000000 6 Cl 2.394999 2.382874 3.879644 3.882237 3.690501 7 Cl 2.382608 2.395337 3.880964 3.882815 3.693994 8 Cl 2.168422 4.792985 6.821777 3.930013 5.251867 6 7 8 6 Cl 0.000000 7 Cl 3.274962 0.000000 8 Cl 3.691745 3.693388 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 1.737838 0.424398 0.009068 2 13 0 -1.740364 0.425013 -0.006588 3 35 0 -2.958835 -1.515314 0.000977 4 35 0 2.961178 -1.512898 -0.002353 5 17 0 -2.626317 2.403943 0.000041 6 17 0 -0.002226 0.389851 -1.636229 7 17 0 0.000103 0.388451 1.638732 8 17 0 2.625549 2.402758 -0.001608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5197019 0.2280688 0.1796402 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.0381701096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 0.000055 0.000096 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22881815 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 1.9993 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 -0.000262489 0.000644045 -0.000186072 2 13 0.000027176 -0.000496807 0.000132875 3 35 0.000061035 0.000025483 -0.000012968 4 35 0.000118557 -0.000069484 0.000048177 5 17 0.000014639 -0.000019568 -0.000030305 6 17 -0.000190786 0.000274172 0.000300505 7 17 0.000235263 -0.000260244 -0.000266492 8 17 -0.000003394 -0.000097597 0.000014280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644045 RMS 0.000225139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437439 RMS 0.000142727 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 4 5 6 7 8 9 10 DE= -9.54D-06 DEPred=-7.40D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.7777D+00 4.7052D-02 Trust test= 1.29D+00 RLast= 1.57D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01961 0.04766 0.05967 0.10882 0.11873 Eigenvalues --- 0.12694 0.12897 0.13234 0.14096 0.15314 Eigenvalues --- 0.15926 0.16074 0.17201 0.17909 0.18887 Eigenvalues --- 0.20751 0.23933 0.25903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.83945885D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.53479 -1.58692 -0.90335 1.67200 -0.71652 Iteration 1 RMS(Cart)= 0.00396689 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00001849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32983 0.00006 0.00067 0.00001 0.00068 4.33051 R2 4.52589 -0.00021 -0.00280 -0.00134 -0.00416 4.52174 R3 4.50248 0.00041 0.00457 0.00193 0.00649 4.50897 R4 4.09772 0.00001 0.00113 -0.00076 0.00037 4.09810 R5 4.32974 0.00006 0.00069 -0.00013 0.00056 4.33030 R6 4.09732 0.00002 0.00011 -0.00006 0.00005 4.09737 R7 4.50298 0.00044 0.00486 0.00094 0.00581 4.50879 R8 4.52653 -0.00023 -0.00175 -0.00112 -0.00286 4.52367 A1 1.95228 0.00003 0.00216 -0.00006 0.00210 1.95438 A2 1.96066 -0.00021 -0.00148 -0.00077 -0.00223 1.95844 A3 2.15653 0.00015 -0.00094 0.00022 -0.00078 2.15575 A4 1.51052 -0.00008 -0.00123 0.00055 -0.00067 1.50985 A5 1.88306 0.00015 0.00278 0.00046 0.00323 1.88629 A6 1.89200 -0.00011 -0.00120 -0.00028 -0.00148 1.89052 A7 2.15991 -0.00003 0.00054 -0.00052 0.00003 2.15994 A8 1.95808 -0.00005 -0.00017 -0.00061 -0.00079 1.95730 A9 1.95112 0.00004 -0.00032 0.00074 0.00041 1.95153 A10 1.88979 0.00006 0.00004 -0.00040 -0.00036 1.88943 A11 1.88465 0.00005 0.00077 0.00051 0.00128 1.88593 A12 1.51028 -0.00008 -0.00152 0.00071 -0.00080 1.50948 A13 1.63076 0.00007 0.00151 -0.00047 0.00104 1.63180 A14 1.63073 0.00008 0.00133 -0.00075 0.00057 1.63130 D1 1.99703 -0.00024 -0.00347 -0.00124 -0.00477 1.99225 D2 0.02990 0.00002 -0.00167 -0.00063 -0.00230 0.02760 D3 -1.85912 0.00015 -0.00017 -0.00054 -0.00066 -1.85978 D4 -1.98864 0.00000 -0.00011 0.00054 0.00047 -1.98818 D5 -0.02974 -0.00002 0.00162 0.00062 0.00223 -0.02751 D6 1.85024 0.00010 0.00412 0.00127 0.00536 1.85560 D7 -1.98702 -0.00002 0.00262 -0.00042 0.00219 -1.98483 D8 1.85175 0.00001 0.00192 0.00137 0.00330 1.85505 D9 -0.02974 -0.00002 0.00162 0.00061 0.00223 -0.02751 D10 1.99402 -0.00006 -0.00253 -0.00093 -0.00344 1.99057 D11 -1.85679 -0.00002 -0.00126 -0.00047 -0.00173 -1.85851 D12 0.02989 0.00002 -0.00168 -0.00064 -0.00231 0.02759 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.011877 0.001800 NO RMS Displacement 0.003965 0.001200 NO Predicted change in Energy=-3.498087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.937868 -0.572963 0.689917 2 13 0 -1.075321 -2.090161 -1.828686 3 35 0 1.215990 -2.104629 -1.803530 4 35 0 -1.952280 0.488998 2.465390 5 17 0 -2.268971 -3.016753 -3.383635 6 17 0 -1.965809 0.080786 -1.396516 7 17 0 -1.992214 -2.726614 0.289007 8 17 0 -5.085040 -0.710046 0.418306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480565 0.000000 3 Br 5.081123 2.291495 0.000000 4 Br 2.291605 5.085294 5.915109 0.000000 5 Cl 4.797224 2.168234 3.933657 6.826543 0.000000 6 Cl 2.392800 2.385949 3.881435 3.883445 3.692601 7 Cl 2.386043 2.393823 3.880483 3.883092 3.694466 8 Cl 2.168619 4.799119 6.825276 3.929688 5.263640 6 7 8 6 Cl 0.000000 7 Cl 3.274627 0.000000 8 Cl 3.694401 3.694433 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 1.738779 0.425297 0.004613 2 13 0 -1.741773 0.426106 -0.004978 3 35 0 -2.956493 -1.516924 0.001050 4 35 0 2.958615 -1.514656 -0.001504 5 17 0 -2.631673 2.403299 0.000191 6 17 0 -0.001697 0.393876 -1.637108 7 17 0 -0.000675 0.391809 1.637518 8 17 0 2.631966 2.401432 0.000614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5193395 0.2280632 0.1795882 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.7314234546 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000035 0.000039 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882527 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 1.9993 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 -0.000184721 0.000290695 -0.000050352 2 13 -0.000013004 -0.000325288 0.000230153 3 35 -0.000017551 0.000042671 -0.000028078 4 35 0.000092380 -0.000063407 -0.000052390 5 17 0.000018117 0.000014074 -0.000014610 6 17 -0.000103293 0.000155042 0.000175179 7 17 0.000133507 -0.000056552 -0.000217617 8 17 0.000074565 -0.000057235 -0.000042286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325288 RMS 0.000135933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230998 RMS 0.000090252 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 4 5 6 7 8 9 10 11 DE= -7.12D-06 DEPred=-3.50D-07 R= 2.03D+01 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 1.7777D+00 4.5807D-02 Trust test= 2.03D+01 RLast= 1.53D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01448 0.04740 0.05597 0.07476 0.11020 Eigenvalues --- 0.12127 0.12836 0.13030 0.13532 0.15404 Eigenvalues --- 0.15720 0.16289 0.17170 0.17997 0.19060 Eigenvalues --- 0.21532 0.22399 0.26243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.04558916D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94760 -1.06406 0.03471 0.13161 -0.04986 Iteration 1 RMS(Cart)= 0.00382495 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33051 -0.00003 -0.00034 0.00030 -0.00004 4.33046 R2 4.52174 -0.00016 -0.00323 -0.00113 -0.00436 4.51738 R3 4.50897 0.00014 0.00577 0.00010 0.00587 4.51483 R4 4.09810 -0.00006 -0.00018 -0.00021 -0.00039 4.09771 R5 4.33030 -0.00002 -0.00010 0.00032 0.00022 4.33052 R6 4.09737 -0.00001 -0.00006 -0.00002 -0.00008 4.09728 R7 4.50879 0.00021 0.00464 0.00070 0.00534 4.51413 R8 4.52367 -0.00023 -0.00226 -0.00129 -0.00355 4.52012 A1 1.95438 -0.00006 0.00131 -0.00044 0.00086 1.95524 A2 1.95844 -0.00014 -0.00233 -0.00046 -0.00279 1.95565 A3 2.15575 0.00020 0.00037 0.00075 0.00110 2.15686 A4 1.50985 0.00001 -0.00071 0.00029 -0.00042 1.50942 A5 1.88629 0.00000 0.00254 -0.00018 0.00235 1.88864 A6 1.89052 -0.00007 -0.00144 -0.00014 -0.00158 1.88895 A7 2.15994 -0.00002 0.00017 -0.00014 0.00003 2.15997 A8 1.95730 -0.00009 -0.00080 -0.00071 -0.00151 1.95578 A9 1.95153 0.00006 0.00034 0.00074 0.00108 1.95261 A10 1.88943 -0.00001 -0.00013 -0.00048 -0.00061 1.88882 A11 1.88593 0.00005 0.00087 0.00052 0.00138 1.88731 A12 1.50948 0.00001 -0.00067 0.00019 -0.00048 1.50900 A13 1.63180 -0.00002 0.00099 -0.00032 0.00067 1.63247 A14 1.63130 0.00001 0.00050 -0.00014 0.00035 1.63165 D1 1.99225 -0.00015 -0.00448 -0.00084 -0.00533 1.98692 D2 0.02760 0.00001 -0.00181 -0.00042 -0.00223 0.02537 D3 -1.85978 0.00008 -0.00017 -0.00036 -0.00052 -1.86031 D4 -1.98818 0.00007 0.00088 0.00081 0.00169 -1.98648 D5 -0.02751 -0.00001 0.00176 0.00041 0.00217 -0.02534 D6 1.85560 -0.00001 0.00414 0.00030 0.00444 1.86004 D7 -1.98483 -0.00008 0.00175 -0.00040 0.00135 -1.98348 D8 1.85505 0.00004 0.00244 0.00100 0.00344 1.85849 D9 -0.02751 -0.00001 0.00175 0.00041 0.00217 -0.02534 D10 1.99057 -0.00007 -0.00292 -0.00103 -0.00396 1.98661 D11 -1.85851 0.00001 -0.00150 0.00000 -0.00149 -1.86000 D12 0.02759 0.00001 -0.00181 -0.00042 -0.00223 0.02536 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.008943 0.001800 NO RMS Displacement 0.003824 0.001200 NO Predicted change in Energy=-2.465950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.939103 -0.569622 0.688367 2 13 0 -1.075356 -2.092575 -1.827907 3 35 0 1.216069 -2.101982 -1.800093 4 35 0 -1.947547 0.486597 2.463914 5 17 0 -2.265137 -3.018241 -3.386306 6 17 0 -1.968826 0.080578 -1.397363 7 17 0 -1.994951 -2.727287 0.287014 8 17 0 -5.086662 -0.708851 0.422625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.482035 0.000000 3 Br 5.079961 2.291612 0.000000 4 Br 2.291582 5.082575 5.906857 0.000000 5 Cl 4.801346 2.168189 3.933751 6.827139 0.000000 6 Cl 2.390495 2.388776 3.881921 3.882623 3.694100 7 Cl 2.389147 2.391946 3.880421 3.882034 3.694718 8 Cl 2.168413 4.803141 6.826837 3.930649 5.272784 6 7 8 6 Cl 0.000000 7 Cl 3.274434 0.000000 8 Cl 3.695465 3.694747 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 1.739965 0.426527 0.000692 2 13 0 -1.742069 0.427218 -0.002477 3 35 0 -2.952950 -1.518353 0.000713 4 35 0 2.953907 -1.517102 -0.000583 5 17 0 -2.635885 2.402599 0.000133 6 17 0 -0.000748 0.397426 -1.637459 7 17 0 -0.000627 0.395834 1.636975 8 17 0 2.636898 2.400742 0.001446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5188434 0.2282743 0.1796567 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1610.7458608909 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000024 0.000079 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882858 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 1.9993 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 -0.000037109 -0.000032521 0.000011877 2 13 -0.000048746 -0.000125032 0.000259246 3 35 -0.000043557 0.000033094 -0.000030193 4 35 0.000059446 -0.000012747 -0.000044994 5 17 0.000008083 0.000019240 -0.000012541 6 17 -0.000021851 0.000054349 0.000029921 7 17 0.000044182 0.000080775 -0.000152457 8 17 0.000039552 -0.000017157 -0.000060860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259246 RMS 0.000076273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192633 RMS 0.000062510 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 4 5 6 7 8 9 10 11 12 DE= -3.31D-06 DEPred=-2.47D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 1.7777D+00 4.4634D-02 Trust test= 1.34D+00 RLast= 1.49D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01311 0.04466 0.04928 0.06846 0.11215 Eigenvalues --- 0.12151 0.12878 0.13009 0.13563 0.15306 Eigenvalues --- 0.15839 0.16408 0.17175 0.17996 0.19009 Eigenvalues --- 0.21156 0.22191 0.26553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.25863410D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.46387 -2.60136 1.14067 0.05237 -0.05556 Iteration 1 RMS(Cart)= 0.00198202 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33046 -0.00002 -0.00057 0.00046 -0.00011 4.33036 R2 4.51738 -0.00007 -0.00199 0.00005 -0.00194 4.51544 R3 4.51483 -0.00005 0.00096 0.00021 0.00117 4.51600 R4 4.09771 -0.00003 -0.00086 0.00048 -0.00038 4.09732 R5 4.33052 -0.00004 -0.00042 0.00006 -0.00035 4.33017 R6 4.09728 0.00000 -0.00019 0.00019 0.00000 4.09728 R7 4.51413 0.00002 0.00175 -0.00028 0.00147 4.51560 R8 4.52012 -0.00019 -0.00212 -0.00063 -0.00274 4.51738 A1 1.95524 -0.00008 -0.00082 -0.00006 -0.00088 1.95436 A2 1.95565 -0.00005 -0.00123 -0.00017 -0.00140 1.95425 A3 2.15686 0.00014 0.00182 0.00022 0.00207 2.15892 A4 1.50942 0.00006 0.00028 0.00006 0.00034 1.50976 A5 1.88864 -0.00007 -0.00015 -0.00001 -0.00015 1.88850 A6 1.88895 -0.00003 -0.00051 -0.00010 -0.00061 1.88834 A7 2.15997 -0.00001 -0.00001 -0.00027 -0.00027 2.15969 A8 1.95578 -0.00007 -0.00129 -0.00006 -0.00135 1.95443 A9 1.95261 0.00006 0.00109 0.00023 0.00132 1.95393 A10 1.88882 -0.00004 -0.00066 0.00002 -0.00065 1.88818 A11 1.88731 0.00003 0.00078 -0.00003 0.00075 1.88807 A12 1.50900 0.00007 0.00014 0.00030 0.00044 1.50944 A13 1.63247 -0.00008 -0.00030 -0.00020 -0.00050 1.63196 A14 1.63165 -0.00004 -0.00009 -0.00016 -0.00024 1.63141 D1 1.98692 -0.00004 -0.00213 -0.00018 -0.00229 1.98463 D2 0.02537 0.00000 -0.00082 -0.00001 -0.00083 0.02454 D3 -1.86031 0.00001 -0.00036 0.00007 -0.00030 -1.86061 D4 -1.98648 0.00007 0.00170 0.00007 0.00176 -1.98472 D5 -0.02534 0.00000 0.00080 0.00001 0.00081 -0.02453 D6 1.86004 -0.00006 0.00072 0.00001 0.00074 1.86078 D7 -1.98348 -0.00008 -0.00031 -0.00036 -0.00067 -1.98415 D8 1.85849 0.00005 0.00165 0.00008 0.00172 1.86021 D9 -0.02534 0.00000 0.00081 0.00001 0.00081 -0.02453 D10 1.98661 -0.00004 -0.00204 0.00007 -0.00198 1.98464 D11 -1.86000 0.00002 -0.00019 -0.00013 -0.00032 -1.86033 D12 0.02536 0.00000 -0.00081 -0.00001 -0.00083 0.02453 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006743 0.001800 NO RMS Displacement 0.001982 0.001200 NO Predicted change in Energy=-3.152150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.939601 -0.569173 0.687858 2 13 0 -1.075910 -2.093683 -1.826126 3 35 0 1.215345 -2.099499 -1.798792 4 35 0 -1.943979 0.485274 2.462109 5 17 0 -2.264036 -3.018132 -3.386509 6 17 0 -1.969969 0.080399 -1.397189 7 17 0 -1.996427 -2.728018 0.286866 8 17 0 -5.086936 -0.708551 0.422034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481033 0.000000 3 Br 5.078277 2.291426 0.000000 4 Br 2.291526 5.078733 5.900649 0.000000 5 Cl 4.801484 2.168189 3.933297 6.825147 0.000000 6 Cl 2.389466 2.389552 3.880652 3.880565 3.693882 7 Cl 2.389766 2.390496 3.880784 3.880681 3.694519 8 Cl 2.168211 4.802202 6.825361 3.932595 5.273323 6 7 8 6 Cl 0.000000 7 Cl 3.274744 0.000000 8 Cl 3.694253 3.694289 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 1.740244 0.427335 -0.000064 2 13 0 -1.740789 0.427456 -0.000354 3 35 0 -2.950365 -1.518709 0.000097 4 35 0 2.950284 -1.518659 -0.000188 5 17 0 -2.636377 2.402036 -0.000192 6 17 0 -0.000078 0.398258 -1.637129 7 17 0 0.000091 0.398015 1.637615 8 17 0 2.636946 2.401433 0.000214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185125 0.2285687 0.1798037 Standard basis: 3-21G (6D, 7F) There are 124 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.0618530126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000082 -0.000001 0.000043 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31077967. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22882964 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 1.9993 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 0.000017230 -0.000043427 0.000033572 2 13 -0.000053085 -0.000025605 0.000111280 3 35 0.000015011 0.000001366 -0.000008251 4 35 0.000007427 0.000002546 -0.000004183 5 17 -0.000001244 -0.000001825 -0.000003774 6 17 0.000004241 0.000019464 -0.000027131 7 17 0.000017113 0.000051677 -0.000083352 8 17 -0.000006692 -0.000004197 -0.000018161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111280 RMS 0.000035938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095088 RMS 0.000021189 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 4 5 6 7 8 9 10 11 12 13 DE= -1.07D-06 DEPred=-3.15D-08 R= 3.39D+01 TightC=F SS= 1.41D+00 RLast= 6.85D-03 DXNew= 1.7777D+00 2.0540D-02 Trust test= 3.39D+01 RLast= 6.85D-03 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01391 0.04624 0.04871 0.06468 0.10215 Eigenvalues --- 0.11427 0.12461 0.12915 0.13100 0.14315 Eigenvalues --- 0.15573 0.15698 0.16564 0.17178 0.17917 Eigenvalues --- 0.18687 0.22242 0.23140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.28014871D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36918 -0.53515 0.20870 -0.00878 -0.03394 Iteration 1 RMS(Cart)= 0.00035787 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33036 0.00000 0.00003 -0.00005 -0.00002 4.33034 R2 4.51544 0.00002 -0.00032 0.00017 -0.00014 4.51529 R3 4.51600 -0.00004 -0.00024 -0.00007 -0.00030 4.51570 R4 4.09732 0.00001 0.00001 0.00002 0.00003 4.09736 R5 4.33017 0.00001 0.00001 0.00010 0.00011 4.33028 R6 4.09728 0.00000 0.00002 0.00002 0.00004 4.09733 R7 4.51560 0.00000 0.00011 -0.00001 0.00010 4.51570 R8 4.51738 -0.00010 -0.00063 -0.00029 -0.00092 4.51646 A1 1.95436 -0.00001 -0.00026 0.00005 -0.00020 1.95415 A2 1.95425 0.00000 -0.00009 0.00000 -0.00009 1.95416 A3 2.15892 0.00002 0.00033 0.00010 0.00043 2.15935 A4 1.50976 0.00001 0.00019 -0.00008 0.00011 1.50987 A5 1.88850 -0.00003 -0.00022 -0.00005 -0.00027 1.88822 A6 1.88834 -0.00001 -0.00001 -0.00009 -0.00010 1.88823 A7 2.15969 -0.00001 -0.00011 -0.00002 -0.00014 2.15956 A8 1.95443 0.00000 -0.00027 0.00005 -0.00022 1.95421 A9 1.95393 0.00001 0.00033 -0.00001 0.00032 1.95424 A10 1.88818 -0.00001 -0.00020 0.00007 -0.00013 1.88804 A11 1.88807 -0.00001 0.00017 -0.00008 0.00009 1.88816 A12 1.50944 0.00002 0.00018 0.00001 0.00019 1.50963 A13 1.63196 -0.00003 -0.00026 -0.00002 -0.00028 1.63168 A14 1.63141 0.00000 -0.00010 0.00010 -0.00001 1.63141 D1 1.98463 0.00000 -0.00016 0.00000 -0.00016 1.98447 D2 0.02454 0.00000 -0.00011 0.00003 -0.00009 0.02445 D3 -1.86061 0.00000 -0.00015 0.00015 0.00000 -1.86061 D4 -1.98472 0.00001 0.00032 -0.00005 0.00026 -1.98446 D5 -0.02453 0.00000 0.00011 -0.00003 0.00008 -0.02445 D6 1.86078 -0.00002 -0.00007 -0.00011 -0.00018 1.86060 D7 -1.98415 -0.00002 -0.00029 -0.00002 -0.00032 -1.98446 D8 1.86021 0.00000 0.00034 -0.00011 0.00024 1.86045 D9 -0.02453 0.00000 0.00011 -0.00003 0.00008 -0.02445 D10 1.98464 0.00000 -0.00030 0.00009 -0.00021 1.98443 D11 -1.86033 0.00000 0.00004 -0.00004 0.00000 -1.86033 D12 0.02453 0.00000 -0.00011 0.00003 -0.00008 0.02445 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-6.174960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2915 -DE/DX = 0.0 ! ! R2 R(1,6) 2.3895 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3898 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1682 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2914 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1682 -DE/DX = 0.0 ! ! R7 R(2,6) 2.3896 -DE/DX = 0.0 ! ! R8 R(2,7) 2.3905 -DE/DX = -0.0001 ! ! A1 A(4,1,6) 111.9763 -DE/DX = 0.0 ! ! A2 A(4,1,7) 111.9704 -DE/DX = 0.0 ! ! A3 A(4,1,8) 123.6971 -DE/DX = 0.0 ! ! A4 A(6,1,7) 86.5031 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.2028 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.1937 -DE/DX = 0.0 ! ! A7 A(3,2,5) 123.7412 -DE/DX = 0.0 ! ! A8 A(3,2,6) 111.9806 -DE/DX = 0.0 ! ! A9 A(3,2,7) 111.9518 -DE/DX = 0.0 ! ! A10 A(5,2,6) 108.1845 -DE/DX = 0.0 ! ! A11 A(5,2,7) 108.1783 -DE/DX = 0.0 ! ! A12 A(6,2,7) 86.4847 -DE/DX = 0.0 ! ! A13 A(1,6,2) 93.5047 -DE/DX = 0.0 ! ! A14 A(1,7,2) 93.473 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) 113.7108 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 1.4059 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) -106.6049 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) -113.716 -DE/DX = 0.0 ! ! D5 D(6,1,7,2) -1.4053 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) 106.6147 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) -113.6832 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) 106.5823 -DE/DX = 0.0 ! ! D9 D(7,2,6,1) -1.4055 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 113.7113 -DE/DX = 0.0 ! ! D11 D(5,2,7,1) -106.5889 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) 1.4053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.939601 -0.569173 0.687858 2 13 0 -1.075910 -2.093683 -1.826126 3 35 0 1.215345 -2.099499 -1.798792 4 35 0 -1.943979 0.485274 2.462109 5 17 0 -2.264036 -3.018132 -3.386509 6 17 0 -1.969969 0.080399 -1.397189 7 17 0 -1.996427 -2.728018 0.286866 8 17 0 -5.086936 -0.708551 0.422034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481033 0.000000 3 Br 5.078277 2.291426 0.000000 4 Br 2.291526 5.078733 5.900649 0.000000 5 Cl 4.801484 2.168189 3.933297 6.825147 0.000000 6 Cl 2.389466 2.389552 3.880652 3.880565 3.693882 7 Cl 2.389766 2.390496 3.880784 3.880681 3.694519 8 Cl 2.168211 4.802202 6.825361 3.932595 5.273323 6 7 8 6 Cl 0.000000 7 Cl 3.274744 0.000000 8 Cl 3.694253 3.694289 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 1.740244 0.427335 -0.000064 2 13 0 -1.740789 0.427456 -0.000354 3 35 0 -2.950365 -1.518709 0.000097 4 35 0 2.950284 -1.518659 -0.000188 5 17 0 -2.636377 2.402036 -0.000192 6 17 0 -0.000078 0.398258 -1.637129 7 17 0 0.000091 0.398015 1.637615 8 17 0 2.636946 2.401433 0.000214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185125 0.2285687 0.1798037 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -479.57335-479.57327-100.89825-100.89791-100.84095 Alpha occ. eigenvalues -- -100.84083 -62.12691 -62.12683 -55.79783 -55.79760 Alpha occ. eigenvalues -- -55.73003 -55.72994 -55.72743 -55.72737 -55.72733 Alpha occ. eigenvalues -- -55.72728 -9.46385 -9.46266 -9.40805 -9.40765 Alpha occ. eigenvalues -- -8.64463 -8.64455 -7.23133 -7.23110 -7.22900 Alpha occ. eigenvalues -- -7.22865 -7.22474 -7.22428 -7.17753 -7.17746 Alpha occ. eigenvalues -- -7.17025 -7.17021 -7.17019 -7.17015 -6.43572 Alpha occ. eigenvalues -- -6.43564 -6.42543 -6.42535 -6.42528 -6.42520 Alpha occ. eigenvalues -- -4.25699 -4.25648 -2.80615 -2.80586 -2.80534 Alpha occ. eigenvalues -- -2.80528 -2.80508 -2.80501 -2.52825 -2.52817 Alpha occ. eigenvalues -- -2.52483 -2.52483 -2.52474 -2.52471 -2.51673 Alpha occ. eigenvalues -- -2.51673 -2.51665 -2.51664 -0.91164 -0.88661 Alpha occ. eigenvalues -- -0.84286 -0.84111 -0.80292 -0.80215 -0.51815 Alpha occ. eigenvalues -- -0.49905 -0.46016 -0.43362 -0.42983 -0.41315 Alpha occ. eigenvalues -- -0.40097 -0.39666 -0.39548 -0.37719 -0.35598 Alpha occ. eigenvalues -- -0.35178 -0.35002 -0.34944 -0.32943 -0.32850 Alpha occ. eigenvalues -- -0.32750 -0.32654 Alpha virt. eigenvalues -- -0.10326 -0.08102 -0.05940 -0.00406 -0.00032 Alpha virt. eigenvalues -- 0.00294 0.02684 0.03888 0.12236 0.15073 Alpha virt. eigenvalues -- 0.16019 0.17277 0.17791 0.19646 0.20553 Alpha virt. eigenvalues -- 0.26031 0.48968 0.51031 0.52759 0.54396 Alpha virt. eigenvalues -- 0.54924 0.56396 0.57623 0.58370 0.63620 Alpha virt. eigenvalues -- 0.63702 0.64162 0.64687 0.65429 0.67571 Alpha virt. eigenvalues -- 0.68589 0.69020 0.72996 0.73436 0.76433 Alpha virt. eigenvalues -- 0.76650 0.85181 0.87646 0.96563 0.99310 Alpha virt. eigenvalues -- 24.40092 24.70366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.391608 -0.076601 -0.004606 0.340239 -0.002975 0.078876 2 Al -0.076601 11.391462 0.340207 -0.004607 0.261020 0.078932 3 Br -0.004606 0.340207 34.902484 0.000007 -0.016189 -0.015621 4 Br 0.340239 -0.004607 0.000007 34.902602 0.000000 -0.015623 5 Cl -0.002975 0.261020 -0.016189 0.000000 17.141004 -0.018315 6 Cl 0.078876 0.078932 -0.015621 -0.015623 -0.018315 17.352390 7 Cl 0.079002 0.079058 -0.015614 -0.015622 -0.018285 -0.045937 8 Cl 0.261044 -0.002981 0.000000 -0.016222 0.000010 -0.018297 7 8 1 Al 0.079002 0.261044 2 Al 0.079058 -0.002981 3 Br -0.015614 0.000000 4 Br -0.015622 -0.016222 5 Cl -0.018285 0.000010 6 Cl -0.045937 -0.018297 7 Cl 17.352187 -0.018299 8 Cl -0.018299 17.141064 Mulliken charges: 1 1 Al 0.933413 2 Al 0.933510 3 Br -0.190667 4 Br -0.190772 5 Cl -0.346270 6 Cl -0.396405 7 Cl -0.396490 8 Cl -0.346319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.933413 2 Al 0.933510 3 Br -0.190667 4 Br -0.190772 5 Cl -0.346270 6 Cl -0.396405 7 Cl -0.396490 8 Cl -0.346319 Electronic spatial extent (au): = 5212.1177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0066 Y= -2.1708 Z= -0.0039 Tot= 2.1708 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.5299 YY= -127.1112 ZZ= -116.5416 XY= -0.0013 XZ= 0.0008 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4690 YY= -5.0503 ZZ= 5.5193 XY= -0.0013 XZ= 0.0008 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0673 YYY= -116.4092 ZZZ= -0.0148 XYY= -0.0105 XXY= -51.1074 XXZ= -0.0054 XZZ= -0.0051 YZZ= -29.0443 YYZ= -0.0005 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3706.8535 YYYY= -1645.0926 ZZZZ= -575.9906 XXXY= -0.0157 XXXZ= -0.0228 YYYX= 0.0266 YYYZ= 0.0033 ZZZX= -0.0229 ZZZY= -0.0014 XXYY= -936.7505 XXZZ= -675.5924 YYZZ= -364.1195 XXYZ= -0.0060 YYXZ= -0.0169 ZZXY= 0.0015 N-N= 1.611061853013D+03 E-N=-2.100165323351D+04 KE= 7.443288508632D+03 1\1\GINC-CX1-7-33-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\15-Oct-201 3\0\\# opt b3lyp/3-21g geom=connectivity\\AlCl2Br Isomer 1 Optimisatio n 3-21G\\0,1\Al,-2.9396007376,-0.5691731696,0.6878577233\Al,-1.0759103 091,-2.0936829177,-1.8261262852\Br,1.2153453616,-2.0994986149,-1.79879 1655\Br,-1.9439787581,0.4852742541,2.4621094198\Cl,-2.2640360021,-3.01 8131515,-3.3865094112\Cl,-1.9699686914,0.0803989026,-1.3971889525\Cl,- 1.9964266599,-2.7280181259,0.2868662147\Cl,-5.0869362234,-0.7085506636 ,0.4220343862\\Version=ES64L-G09RevD.01\State=1-A\HF=-7438.2288296\RMS D=2.964e-09\RMSF=3.594e-05\Dipole=0.7226954,0.2303006,0.39254\Quadrupo le=-2.7787546,2.6780652,0.1006894,-0.7445127,-1.3489974,-2.3881824\PG= C01 [X(Al2Br2Cl4)]\\@ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 4 minutes 5.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 12:52:42 2013.