Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89528/Gau-19397.inp" -scrdir="/home/scan-user-1/run/89528/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19398. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6648882.cx1b/rwf -------------------------------------- # B3LYP/LANL2DZ opt freq int=ultrafine -------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Al2Br2Cl4 frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.66884 5.04199 5.83109 Al 2.21203 6.58518 5.83109 Br 0.6688 6.58518 5.83082 Br -0.30582 4.06668 7.78324 Cl 2.21209 5.04199 5.83109 Cl 3.12566 7.49963 7.66048 Cl 3.12602 7.49883 4.00148 Cl -0.24531 4.12761 4.00192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1824 estimate D2E/DX2 ! ! R2 R(1,3) 1.5432 estimate D2E/DX2 ! ! R3 R(1,4) 2.39 estimate D2E/DX2 ! ! R4 R(1,5) 1.5432 estimate D2E/DX2 ! ! R5 R(1,8) 2.24 estimate D2E/DX2 ! ! R6 R(2,3) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! R9 R(2,7) 2.24 estimate D2E/DX2 ! ! R10 R(3,5) 2.1825 estimate D2E/DX2 ! ! A1 A(2,1,4) 125.2341 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.2551 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.0925 estimate D2E/DX2 ! ! A4 A(3,1,8) 114.0826 estimate D2E/DX2 ! ! A5 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.5109 estimate D2E/DX2 ! ! A7 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A8 A(1,2,6) 125.245 estimate D2E/DX2 ! ! A9 A(1,2,7) 125.2353 estimate D2E/DX2 ! ! A10 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A11 A(3,2,7) 114.0724 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.093 estimate D2E/DX2 ! ! A13 A(5,2,7) 114.0706 estimate D2E/DX2 ! ! A14 A(6,2,7) 109.5196 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -0.0316 estimate D2E/DX2 ! ! D2 D(4,1,2,7) 179.9787 estimate D2E/DX2 ! ! D3 D(8,1,2,6) 179.9872 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -0.0025 estimate D2E/DX2 ! ! D5 D(5,2,3,1) 0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.668840 5.041992 5.831087 2 13 0 2.212026 6.585182 5.831087 3 35 0 0.668797 6.585179 5.830817 4 35 0 -0.305816 4.066682 7.783244 5 17 0 2.212087 5.041992 5.831087 6 17 0 3.125657 7.499631 7.660476 7 17 0 3.126019 7.498828 4.001479 8 17 0 -0.245305 4.127607 4.001925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Br 1.543187 1.543229 0.000000 4 Br 2.390000 4.061193 3.332367 0.000000 5 Cl 1.543247 1.543190 2.182469 3.331964 0.000000 6 Cl 3.927162 2.240000 3.196879 4.855432 3.197070 7 Cl 3.926989 2.240000 3.196744 6.152956 3.196683 8 Cl 2.240000 3.927339 3.196888 3.782294 3.196985 6 7 8 6 Cl 0.000000 7 Cl 3.658997 0.000000 8 Cl 6.009903 4.767700 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 -0.699869 0.469552 -0.115772 2 13 0 1.371206 -0.218277 -0.135795 3 35 0 0.350603 0.138938 0.965260 4 35 0 -2.623324 -0.948403 -0.073064 5 17 0 0.320829 0.112590 -1.216846 6 17 0 2.021648 -2.361691 -0.118480 7 17 0 3.173961 1.110638 -0.176502 8 17 0 -1.350681 2.612857 -0.132672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375660 0.3864344 0.2911707 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 171.1041843976 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.89D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -88.6303619250 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 3.4759 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.33612 -1.07635 -0.84768 -0.83462 -0.82971 Alpha occ. eigenvalues -- -0.79227 -0.72780 -0.68677 -0.65045 -0.64481 Alpha occ. eigenvalues -- -0.53947 -0.46424 -0.44342 -0.41508 -0.40872 Alpha occ. eigenvalues -- -0.37106 -0.36171 -0.35826 -0.35006 -0.34797 Alpha occ. eigenvalues -- -0.34394 -0.33781 -0.32477 -0.32101 Alpha virt. eigenvalues -- -0.05412 -0.01571 -0.00523 0.00256 0.02766 Alpha virt. eigenvalues -- 0.05255 0.05889 0.09290 0.10492 0.12446 Alpha virt. eigenvalues -- 0.14374 0.16564 0.27415 0.32239 0.38936 Alpha virt. eigenvalues -- 0.43223 0.48534 0.51605 0.53738 0.55575 Alpha virt. eigenvalues -- 0.60642 0.62162 0.68434 0.69712 0.72869 Alpha virt. eigenvalues -- 0.73967 0.75922 0.78591 0.79931 0.80830 Alpha virt. eigenvalues -- 0.82009 0.84189 7.41343 7.46772 8.18315 Alpha virt. eigenvalues -- 9.22650 9.60513 12.70369 19.22291 19.88264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 3.332797 -1.466534 0.158967 0.480602 -0.055376 -0.029682 2 Al -1.466534 3.185164 0.249400 -0.048612 0.030114 0.410563 3 Br 0.158967 0.249400 7.239522 -0.061837 -0.806933 -0.055009 4 Br 0.480602 -0.048612 -0.061837 6.909843 -0.051988 0.000160 5 Cl -0.055376 0.030114 -0.806933 -0.051988 7.861591 -0.046276 6 Cl -0.029682 0.410563 -0.055009 0.000160 -0.046276 7.005245 7 Cl -0.036858 0.422220 -0.056984 -0.000042 -0.046869 -0.019052 8 Cl 0.420882 -0.036355 -0.055214 -0.023038 -0.046099 -0.000018 7 8 1 Al -0.036858 0.420882 2 Al 0.422220 -0.036355 3 Br -0.056984 -0.055214 4 Br -0.000042 -0.023038 5 Cl -0.046869 -0.046099 6 Cl -0.019052 -0.000018 7 Cl 7.004103 0.000123 8 Cl 0.000123 7.001225 Mulliken charges: 1 1 Al 0.195202 2 Al 0.254040 3 Br 0.388088 4 Br -0.205087 5 Cl 0.161836 6 Cl -0.265932 7 Cl -0.266641 8 Cl -0.261506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.195202 2 Al 0.254040 3 Br 0.388088 4 Br -0.205087 5 Cl 0.161836 6 Cl -0.265932 7 Cl -0.266641 8 Cl -0.261506 Electronic spatial extent (au): = 1282.2031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3482 Y= -0.1504 Z= 0.5764 Tot= 0.6900 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.5113 YY= -116.0458 ZZ= -96.8625 XY= 3.8406 XZ= 0.5197 YZ= 0.2560 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3715 YY= -3.9059 ZZ= 15.2774 XY= 3.8406 XZ= 0.5197 YZ= 0.2560 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.3902 YYY= -29.5689 ZZZ= 28.7804 XYY= -27.2575 XXY= -11.5426 XXZ= 13.6362 XZZ= -20.2413 YZZ= -7.2641 YYZ= 12.1572 XYZ= -0.3112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2347.0046 YYYY= -1333.2084 ZZZZ= -320.1111 XXXY= 73.5397 XXXZ= 23.4488 YYYX= 135.2752 YYYZ= 7.3881 ZZZX= 16.1865 ZZZY= 6.3386 XXYY= -625.1059 XXZZ= -407.2119 YYZZ= -262.1799 XXYZ= 3.2828 YYXZ= 6.3164 ZZXY= 23.7046 N-N= 1.711041843976D+02 E-N=-5.165488378359D+02 KE= 3.579735592427D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.758651117 -1.030816717 -0.001638072 2 13 1.031379336 0.759451962 0.000292167 3 35 -1.163267854 1.165611514 -0.001616874 4 35 0.000924834 -0.001888568 -0.003304757 5 17 0.887662900 -0.885196169 -0.001254541 6 17 -0.001367249 -0.004405174 -0.008763548 7 17 -0.001002532 -0.004030356 0.008370507 8 17 0.004321683 0.001273509 0.007915118 ------------------------------------------------------------------- Cartesian Forces: Max 1.165611514 RMS 0.561333823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.769702455 RMS 0.257983071 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08972 0.11247 0.11248 0.17088 Eigenvalues --- 0.17088 0.17088 0.17329 0.17893 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.88620 Eigenvalues --- 1.29239 2.26677 2.75171 RFO step: Lambda=-1.00642918D+00 EMin= 8.88201650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03833009 RMS(Int)= 0.00021366 Iteration 2 RMS(Cart)= 0.00019093 RMS(Int)= 0.00017848 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12413 0.58557 0.00000 0.10607 0.10573 4.22987 R2 2.91620 0.61529 0.00000 0.14268 0.14293 3.05913 R3 4.51645 -0.00231 0.00000 -0.00087 -0.00087 4.51558 R4 2.91631 0.34532 0.00000 0.05770 0.05784 2.97416 R5 4.23299 -0.00875 0.00000 -0.00306 -0.00306 4.22993 R6 2.91628 0.61301 0.00000 0.14229 0.14254 3.05882 R7 2.91621 0.34303 0.00000 0.05743 0.05757 2.97378 R8 4.23299 -0.00951 0.00000 -0.00332 -0.00332 4.22966 R9 4.23299 -0.00889 0.00000 -0.00311 -0.00311 4.22988 R10 4.12427 0.76970 0.00000 0.17684 0.17661 4.30088 A1 2.18575 0.00658 0.00000 0.00235 0.00229 2.18803 A2 2.18611 0.00436 0.00000 0.00163 0.00156 2.18768 A3 1.99129 -0.01817 0.00000 -0.00593 -0.00561 1.98568 A4 1.99112 -0.02071 0.00000 -0.00677 -0.00644 1.98468 A5 1.99085 0.00807 0.00000 0.00168 0.00163 1.99248 A6 1.91132 -0.01094 0.00000 -0.00398 -0.00388 1.90745 A7 1.99117 0.00547 0.00000 0.00082 0.00077 1.99194 A8 2.18594 0.00478 0.00000 0.00174 0.00167 2.18761 A9 2.18577 0.00605 0.00000 0.00216 0.00210 2.18787 A10 1.99107 -0.01968 0.00000 -0.00638 -0.00605 1.98502 A11 1.99094 -0.01998 0.00000 -0.00648 -0.00616 1.98478 A12 1.99130 0.00656 0.00000 0.00124 0.00119 1.99249 A13 1.99091 0.00618 0.00000 0.00112 0.00107 1.99198 A14 1.91148 -0.01082 0.00000 -0.00390 -0.00379 1.90768 D1 -0.00055 0.00002 0.00000 0.00001 0.00001 -0.00054 D2 3.14122 -0.02396 0.00000 -0.00854 -0.00830 3.13292 D3 3.14137 0.02400 0.00000 0.00855 0.00831 -3.13351 D4 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00005 D5 0.00017 0.00128 0.00000 0.00042 0.00042 0.00060 Item Value Threshold Converged? Maximum Force 0.769702 0.000450 NO RMS Force 0.257983 0.000300 NO Maximum Displacement 0.099675 0.001800 NO RMS Displacement 0.038222 0.001200 NO Predicted change in Energy=-3.740915D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.651938 5.019493 5.831464 2 13 0 2.234801 6.602132 5.830815 3 35 0 0.616541 6.637925 5.830342 4 35 0 -0.319848 4.036174 7.780470 5 17 0 2.225767 5.028502 5.830953 6 17 0 3.155493 7.513152 7.656217 7 17 0 3.156076 7.511825 4.004905 8 17 0 -0.258460 4.097892 4.006036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.238349 0.000000 3 Br 1.618820 1.618655 0.000000 4 Br 2.389542 4.112363 3.383627 0.000000 5 Cl 1.573855 1.573656 2.275928 3.356410 0.000000 6 Cl 3.976915 2.238241 3.247479 4.917603 3.220166 7 Cl 3.977279 2.238356 3.247331 6.198153 3.219755 8 Cl 2.238383 3.977108 3.247382 3.775437 3.219897 6 7 8 6 Cl 0.000000 7 Cl 3.651312 0.000000 8 Cl 6.053338 4.828457 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 -0.729632 0.466992 -0.126176 2 13 0 1.403376 -0.211188 -0.149707 3 35 0 0.355541 0.145661 1.031288 4 35 0 -2.637665 -0.970891 -0.083593 5 17 0 0.319734 0.111921 -1.244109 6 17 0 2.084256 -2.343308 -0.136057 7 17 0 3.190212 1.135791 -0.205420 8 17 0 -1.410927 2.598983 -0.154581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7231923 0.3744133 0.2865468 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 168.5839874325 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.21D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000648 -0.000292 -0.005620 Ang= 0.65 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -88.9999470571 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 3.5101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1141. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.664665298 -0.797675542 -0.000751610 2 13 0.798672098 0.665503684 0.000110561 3 35 -0.903420628 0.905448460 -0.001889635 4 35 0.001410200 -0.000961899 -0.003392377 5 17 0.767387957 -0.765411925 -0.001264039 6 17 -0.002127187 -0.004632729 -0.008318917 7 17 -0.001802089 -0.004306562 0.008010499 8 17 0.004544946 0.002036514 0.007495517 ------------------------------------------------------------------- Cartesian Forces: Max 0.905448460 RMS 0.455057975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.620803117 RMS 0.207300886 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.70D-01 DEPred=-3.74D-01 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0071D-01 Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05826263 RMS(Int)= 0.03580844 Iteration 2 RMS(Cart)= 0.02329513 RMS(Int)= 0.00094941 Iteration 3 RMS(Cart)= 0.00018859 RMS(Int)= 0.00093629 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00093629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22987 0.48220 0.21146 0.00000 0.20978 4.43964 R2 3.05913 0.45392 0.28585 0.00000 0.28708 3.34620 R3 4.51558 -0.00294 -0.00173 0.00000 -0.00173 4.51385 R4 2.97416 0.33025 0.11568 0.00000 0.11646 3.09062 R5 4.22993 -0.00880 -0.00611 0.00000 -0.00611 4.22382 R6 3.05882 0.45212 0.28507 0.00000 0.28630 3.34511 R7 2.97378 0.32833 0.11515 0.00000 0.11592 3.08970 R8 4.22966 -0.00954 -0.00665 0.00000 -0.00665 4.22301 R9 4.22988 -0.00903 -0.00621 0.00000 -0.00621 4.22367 R10 4.30088 0.62080 0.35323 0.00000 0.35204 4.65292 A1 2.18803 0.00450 0.00458 0.00000 0.00425 2.19229 A2 2.18768 0.00232 0.00313 0.00000 0.00279 2.19047 A3 1.98568 -0.00749 -0.01122 0.00000 -0.00949 1.97619 A4 1.98468 -0.01003 -0.01287 0.00000 -0.01110 1.97358 A5 1.99248 0.00138 0.00327 0.00000 0.00303 1.99551 A6 1.90745 -0.00690 -0.00775 0.00000 -0.00722 1.90023 A7 1.99194 -0.00124 0.00155 0.00000 0.00129 1.99323 A8 2.18761 0.00266 0.00335 0.00000 0.00301 2.19062 A9 2.18787 0.00398 0.00419 0.00000 0.00387 2.19174 A10 1.98502 -0.00890 -0.01210 0.00000 -0.01032 1.97470 A11 1.98478 -0.00929 -0.01232 0.00000 -0.01059 1.97419 A12 1.99249 -0.00007 0.00239 0.00000 0.00214 1.99463 A13 1.99198 -0.00047 0.00214 0.00000 0.00191 1.99388 A14 1.90768 -0.00671 -0.00759 0.00000 -0.00705 1.90063 D1 -0.00054 0.00000 0.00002 0.00000 0.00001 -0.00053 D2 3.13292 -0.01188 -0.01660 0.00000 -0.01531 3.11762 D3 -3.13351 0.01187 0.01662 0.00000 0.01530 -3.11821 D4 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00006 D5 0.00060 0.00133 0.00085 0.00000 0.00084 0.00143 Item Value Threshold Converged? Maximum Force 0.620803 0.000450 NO RMS Force 0.207301 0.000300 NO Maximum Displacement 0.196942 0.001800 NO RMS Displacement 0.075430 0.001200 NO Predicted change in Energy=-4.861764D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.618700 4.974548 5.832269 2 13 0 2.280277 6.635463 5.830264 3 35 0 0.513338 6.742142 5.829254 4 35 0 -0.347813 3.976544 7.775299 5 17 0 2.253974 5.000674 5.830652 6 17 0 3.213728 7.540037 7.648066 7 17 0 3.214757 7.537784 4.011447 8 17 0 -0.284654 4.039902 4.013952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.349357 0.000000 3 Br 1.770734 1.770157 0.000000 4 Br 2.388625 4.214246 3.489585 0.000000 5 Cl 1.635484 1.635000 2.462220 3.405847 0.000000 6 Cl 4.075907 2.234723 3.352136 5.039767 3.266877 7 Cl 4.077387 2.235068 3.351885 6.288157 3.266425 8 Cl 2.235148 4.076125 3.351748 3.762411 3.266208 6 7 8 6 Cl 0.000000 7 Cl 3.636619 0.000000 8 Cl 6.139739 4.947834 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 -0.787623 0.461998 -0.147397 2 13 0 1.466470 -0.199527 -0.177849 3 35 0 0.366303 0.160332 1.161400 4 35 0 -2.668486 -1.009702 -0.102832 5 17 0 0.317678 0.108294 -1.299789 6 17 0 2.200101 -2.310378 -0.168861 7 17 0 3.224805 1.177615 -0.263112 8 17 0 -1.521915 2.572459 -0.198926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6940765 0.3516941 0.2776383 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 163.9070710109 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1138. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.03D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.001710 -0.000651 -0.009695 Ang= 1.13 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -89.5271427478 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 3.5678 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1138. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.522384345 -0.482436460 0.000369561 2 13 0.483613521 0.523325313 -0.000161370 3 35 -0.535466496 0.537185511 -0.001922319 4 35 0.002314559 0.000695641 -0.003309291 5 17 0.573575006 -0.572290367 -0.001258901 6 17 -0.003387902 -0.005001142 -0.007202683 7 17 -0.003157383 -0.004774075 0.007061396 8 17 0.004893039 0.003295580 0.006423606 ------------------------------------------------------------------- Cartesian Forces: Max 0.573575006 RMS 0.305876354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.405722227 RMS 0.138699257 Search for a local minimum. Step number 3 out of a maximum of 39 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. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68168. Iteration 1 RMS(Cart)= 0.06389778 RMS(Int)= 0.10619782 Iteration 2 RMS(Cart)= 0.04768946 RMS(Int)= 0.03897648 Iteration 3 RMS(Cart)= 0.02524052 RMS(Int)= 0.00215935 Iteration 4 RMS(Cart)= 0.00017935 RMS(Int)= 0.00215418 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00215418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.43964 0.33851 0.35278 0.00000 0.34913 4.78877 R2 3.34620 0.23696 0.48277 0.00000 0.48535 3.83155 R3 4.51385 -0.00392 -0.00291 0.00000 -0.00291 4.51093 R4 3.09062 0.28926 0.19585 0.00000 0.19767 3.28829 R5 4.22382 -0.00858 -0.01028 0.00000 -0.01028 4.21354 R6 3.34511 0.23556 0.48146 0.00000 0.48403 3.82914 R7 3.08970 0.28790 0.19495 0.00000 0.19677 3.28647 R8 4.22301 -0.00930 -0.01118 0.00000 -0.01118 4.21184 R9 4.22367 -0.00899 -0.01045 0.00000 -0.01045 4.21322 R10 4.65292 0.40572 0.59202 0.00000 0.58930 5.24222 A1 2.19229 0.00154 0.00716 0.00000 0.00647 2.19876 A2 2.19047 -0.00045 0.00470 0.00000 0.00397 2.19444 A3 1.97619 0.00343 -0.01596 0.00000 -0.01187 1.96432 A4 1.97358 0.00099 -0.01866 0.00000 -0.01448 1.95911 A5 1.99551 -0.00582 0.00509 0.00000 0.00457 2.00008 A6 1.90023 -0.00106 -0.01215 0.00000 -0.01099 1.88924 A7 1.99323 -0.00827 0.00217 0.00000 0.00160 1.99483 A8 2.19062 -0.00022 0.00506 0.00000 0.00434 2.19496 A9 2.19174 0.00107 0.00652 0.00000 0.00582 2.19756 A10 1.97470 0.00218 -0.01736 0.00000 -0.01316 1.96154 A11 1.97419 0.00169 -0.01780 0.00000 -0.01371 1.96049 A12 1.99463 -0.00710 0.00359 0.00000 0.00304 1.99767 A13 1.99388 -0.00751 0.00320 0.00000 0.00269 1.99657 A14 1.90063 -0.00082 -0.01186 0.00000 -0.01070 1.88993 D1 -0.00053 -0.00003 0.00002 0.00000 0.00000 -0.00053 D2 3.11762 0.00159 -0.02574 0.00000 -0.02264 3.09498 D3 -3.11821 -0.00164 0.02573 0.00000 0.02258 -3.09563 D4 -0.00006 -0.00002 -0.00003 0.00000 -0.00005 -0.00012 D5 0.00143 0.00137 0.00141 0.00000 0.00138 0.00281 Item Value Threshold Converged? Maximum Force 0.405722 0.000450 NO RMS Force 0.138699 0.000300 NO Maximum Displacement 0.325615 0.001800 NO RMS Displacement 0.124602 0.001200 NO Predicted change in Energy=-3.601309D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.564113 4.899004 5.833781 2 13 0 2.356676 6.690206 5.829316 3 35 0 0.342829 6.914450 5.827042 4 35 0 -0.394758 3.879371 7.767451 5 17 0 2.303393 4.951896 5.830062 6 17 0 3.308427 7.585018 7.635158 7 17 0 3.310203 7.581501 4.021770 8 17 0 -0.328576 3.945648 4.026624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.534108 0.000000 3 Br 2.027568 2.026295 0.000000 4 Br 2.387083 4.384923 3.677082 0.000000 5 Cl 1.740088 1.739126 2.774065 3.490531 0.000000 6 Cl 4.241567 2.228807 3.537473 5.240506 3.346908 7 Cl 4.245019 2.229539 3.536845 6.439149 3.346403 8 Cl 2.229709 4.241801 3.536394 3.741999 3.345473 6 7 8 6 Cl 0.000000 7 Cl 3.613390 0.000000 8 Cl 6.284451 5.143945 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 -0.881818 0.453350 -0.184615 2 13 0 1.569855 -0.186412 -0.225944 3 35 0 0.386891 0.191629 1.375165 4 35 0 -2.725749 -1.061565 -0.128798 5 17 0 0.314328 0.094008 -1.396232 6 17 0 2.373951 -2.265090 -0.215382 7 17 0 3.288210 1.227642 -0.362159 8 17 0 -1.687337 2.530357 -0.278320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6448433 0.3171932 0.2635375 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 156.9366073961 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1137. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 5.03D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.004668 -0.001307 -0.012809 Ang= 1.57 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.0184890689 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 3.6389 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1137. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.360264030 -0.212357025 0.001260213 2 13 0.213145760 0.361270138 -0.000428206 3 35 -0.204954587 0.206333002 -0.001335411 4 35 0.003665112 0.003024044 -0.002858539 5 17 0.352858750 -0.352172294 -0.001193612 6 17 -0.004950306 -0.005515595 -0.005182099 7 17 -0.004863712 -0.005418309 0.005255278 8 17 0.005363013 0.004836038 0.004482377 ------------------------------------------------------------------- Cartesian Forces: Max 0.361270138 RMS 0.168846281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214480913 RMS 0.078817636 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99999. Iteration 1 RMS(Cart)= 0.06417670 RMS(Int)= 0.10621414 Iteration 2 RMS(Cart)= 0.04607101 RMS(Int)= 0.03923867 Iteration 3 RMS(Cart)= 0.02492714 RMS(Int)= 0.00192786 Iteration 4 RMS(Cart)= 0.00013902 RMS(Int)= 0.00192439 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00192439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.78877 0.20040 0.34912 0.00000 0.34606 5.13483 R2 3.83155 0.05938 0.48534 0.00000 0.48746 4.31901 R3 4.51093 -0.00508 -0.00291 0.00000 -0.00291 4.50802 R4 3.28829 0.21448 0.19767 0.00000 0.19929 3.48758 R5 4.21354 -0.00785 -0.01028 0.00000 -0.01028 4.20326 R6 3.82914 0.05815 0.48402 0.00000 0.48614 4.31528 R7 3.28647 0.21367 0.19677 0.00000 0.19839 3.48486 R8 4.21184 -0.00853 -0.01118 0.00000 -0.01118 4.20066 R9 4.21322 -0.00851 -0.01045 0.00000 -0.01045 4.20277 R10 5.24222 0.20095 0.58929 0.00000 0.58691 5.82914 A1 2.19876 -0.00188 0.00647 0.00000 0.00590 2.20466 A2 2.19444 -0.00333 0.00397 0.00000 0.00336 2.19781 A3 1.96432 0.00701 -0.01187 0.00000 -0.00815 1.95617 A4 1.95911 0.00500 -0.01448 0.00000 -0.01065 1.94846 A5 2.00008 -0.00936 0.00457 0.00000 0.00410 2.00419 A6 1.88924 0.00548 -0.01099 0.00000 -0.01001 1.87922 A7 1.99483 -0.01135 0.00160 0.00000 0.00109 1.99592 A8 2.19496 -0.00328 0.00434 0.00000 0.00373 2.19869 A9 2.19756 -0.00214 0.00582 0.00000 0.00523 2.20279 A10 1.96154 0.00603 -0.01316 0.00000 -0.00932 1.95222 A11 1.96049 0.00557 -0.01371 0.00000 -0.00997 1.95052 A12 1.99767 -0.01031 0.00304 0.00000 0.00254 2.00021 A13 1.99657 -0.01075 0.00269 0.00000 0.00224 1.99881 A14 1.88993 0.00568 -0.01070 0.00000 -0.00971 1.88022 D1 -0.00053 0.00000 0.00000 0.00000 -0.00003 -0.00056 D2 3.09498 0.00844 -0.02264 0.00000 -0.01978 3.07520 D3 -3.09563 -0.00849 0.02258 0.00000 0.01967 -3.07596 D4 -0.00012 -0.00005 -0.00005 0.00000 -0.00008 -0.00020 D5 0.00281 0.00127 0.00138 0.00000 0.00136 0.00417 Item Value Threshold Converged? Maximum Force 0.214481 0.000450 NO RMS Force 0.078818 0.000300 NO Maximum Displacement 0.320648 0.001800 NO RMS Displacement 0.122677 0.001200 NO Predicted change in Energy=-1.435818D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.510702 4.823417 5.835479 2 13 0 2.433087 6.743771 5.828357 3 35 0 0.175048 7.084130 5.824412 4 35 0 -0.441735 3.784854 7.760332 5 17 0 2.354596 4.901335 5.829366 6 17 0 3.400312 7.629860 7.622951 7 17 0 3.402792 7.625428 4.031533 8 17 0 -0.372494 3.854301 4.038773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.717236 0.000000 3 Br 2.285521 2.283549 0.000000 4 Br 2.385541 4.555471 3.874717 0.000000 5 Cl 1.845549 1.844108 3.084647 3.576957 0.000000 6 Cl 4.406929 2.222891 3.732946 5.437303 3.428603 7 Cl 4.412445 2.224011 3.731721 6.590473 3.428061 8 Cl 2.224269 4.407145 3.730966 3.722850 3.426298 6 7 8 6 Cl 0.000000 7 Cl 3.591422 0.000000 8 Cl 6.429249 5.336125 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 -0.973256 0.442888 -0.224938 2 13 0 1.670869 -0.181234 -0.274371 3 35 0 0.410444 0.239605 1.582729 4 35 0 -2.788486 -1.102765 -0.143052 5 17 0 0.310717 0.063858 -1.495292 6 17 0 2.529419 -2.231416 -0.244533 7 17 0 3.356683 1.256176 -0.469588 8 17 0 -1.834320 2.488390 -0.372803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5964783 0.2868914 0.2503743 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 150.8470271803 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.77D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.008670 -0.001593 -0.009711 Ang= 1.50 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.2485999025 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 3.6866 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1125. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.250744636 -0.094348521 0.001713405 2 13 0.094500376 0.251612004 -0.000581608 3 35 -0.059452461 0.060596925 -0.000659461 4 35 0.004802856 0.004900373 -0.002375692 5 17 0.217269227 -0.216778255 -0.001065204 6 17 -0.006077706 -0.005963881 -0.003346666 7 17 -0.006090410 -0.005955641 0.003566227 8 17 0.005792754 0.005936995 0.002748999 ------------------------------------------------------------------- Cartesian Forces: Max 0.251612004 RMS 0.101184993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150789272 RMS 0.049723831 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99997. Iteration 1 RMS(Cart)= 0.06447861 RMS(Int)= 0.10620763 Iteration 2 RMS(Cart)= 0.04488272 RMS(Int)= 0.03942520 Iteration 3 RMS(Cart)= 0.02470609 RMS(Int)= 0.00134926 Iteration 4 RMS(Cart)= 0.00011058 RMS(Int)= 0.00134614 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00134614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13483 0.12348 0.34605 0.00000 0.34402 5.47886 R2 4.31901 -0.00766 0.48745 0.00000 0.48883 4.80784 R3 4.50802 -0.00597 -0.00291 0.00000 -0.00291 4.50511 R4 3.48758 0.15079 0.19929 0.00000 0.20041 3.68800 R5 4.20326 -0.00711 -0.01028 0.00000 -0.01028 4.19298 R6 4.31528 -0.00888 0.48613 0.00000 0.48751 4.80279 R7 3.48486 0.15020 0.19838 0.00000 0.19951 3.68436 R8 4.20066 -0.00772 -0.01118 0.00000 -0.01118 4.18948 R9 4.20277 -0.00790 -0.01045 0.00000 -0.01045 4.19232 R10 5.82914 0.09928 0.58690 0.00000 0.58527 6.41440 A1 2.20466 -0.00446 0.00590 0.00000 0.00553 2.21018 A2 2.19781 -0.00542 0.00336 0.00000 0.00296 2.20076 A3 1.95617 0.00480 -0.00815 0.00000 -0.00551 1.95065 A4 1.94846 0.00336 -0.01065 0.00000 -0.00793 1.94052 A5 2.00419 -0.00950 0.00410 0.00000 0.00377 2.00795 A6 1.87922 0.01025 -0.01001 0.00000 -0.00937 1.86985 A7 1.99592 -0.01104 0.00109 0.00000 0.00073 1.99665 A8 2.19869 -0.00547 0.00373 0.00000 0.00334 2.20202 A9 2.20279 -0.00454 0.00523 0.00000 0.00484 2.20763 A10 1.95222 0.00409 -0.00932 0.00000 -0.00660 1.94562 A11 1.95052 0.00378 -0.00997 0.00000 -0.00730 1.94321 A12 2.00021 -0.01019 0.00254 0.00000 0.00219 2.00240 A13 1.99881 -0.01064 0.00224 0.00000 0.00192 2.00073 A14 1.88022 0.01037 -0.00971 0.00000 -0.00906 1.87116 D1 -0.00056 0.00007 -0.00003 0.00000 -0.00006 -0.00062 D2 3.07520 0.00851 -0.01978 0.00000 -0.01772 3.05748 D3 -3.07596 -0.00850 0.01967 0.00000 0.01757 -3.05839 D4 -0.00020 -0.00006 -0.00008 0.00000 -0.00009 -0.00029 D5 0.00417 0.00104 0.00136 0.00000 0.00134 0.00551 Item Value Threshold Converged? Maximum Force 0.150789 0.000450 NO RMS Force 0.049724 0.000300 NO Maximum Displacement 0.317187 0.001800 NO RMS Displacement 0.121381 0.001200 NO Predicted change in Energy=-6.370993D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.458124 4.747750 5.837354 2 13 0 2.509556 6.796502 5.827392 3 35 0 0.009182 7.251978 5.821409 4 35 0 -0.488800 3.692122 7.753715 5 17 0 2.407052 4.849517 5.828566 6 17 0 3.490268 7.674643 7.611222 7 17 0 3.493400 7.669596 4.040937 8 17 0 -0.416474 3.764986 4.050608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.899286 0.000000 3 Br 2.544202 2.541528 0.000000 4 Br 2.384000 4.726313 4.080977 0.000000 5 Cl 1.951603 1.949681 3.394356 3.664931 0.000000 6 Cl 4.572441 2.216975 3.937009 5.631498 3.511774 7 Cl 4.580087 2.218482 3.935004 6.742621 3.511212 8 Cl 2.218830 4.572603 3.933958 3.704530 3.508510 6 7 8 6 Cl 0.000000 7 Cl 3.570290 0.000000 8 Cl 6.574650 5.525684 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 -1.062945 0.426717 -0.272201 2 13 0 1.770172 -0.187213 -0.321145 3 35 0 0.436908 0.327460 1.780493 4 35 0 -2.855561 -1.138786 -0.133702 5 17 0 0.306497 -0.000239 -1.595489 6 17 0 2.672069 -2.210612 -0.235018 7 17 0 3.428905 1.259466 -0.599334 8 17 0 -1.968711 2.438612 -0.506877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5500344 0.2603225 0.2379869 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 145.4489512513 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1120. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.11D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.017763 -0.001934 -0.007518 Ang= 2.22 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.3520932284 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 3.7188 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1120. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.172584664 -0.042318538 0.002059744 2 13 0.041870223 0.173091400 -0.000684858 3 35 0.002093154 -0.001122156 -0.000154322 4 35 0.005671909 0.006364526 -0.001862439 5 17 0.130681365 -0.130165825 -0.000878324 6 17 -0.006872713 -0.006247976 -0.001657749 7 17 -0.006954378 -0.006310368 0.001990795 8 17 0.006095104 0.006708936 0.001187152 ------------------------------------------------------------------- Cartesian Forces: Max 0.173091400 RMS 0.063790956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101159728 RMS 0.032857602 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99997. Iteration 1 RMS(Cart)= 0.06469775 RMS(Int)= 0.10618975 Iteration 2 RMS(Cart)= 0.04404642 RMS(Int)= 0.03953004 Iteration 3 RMS(Cart)= 0.02448755 RMS(Int)= 0.00098031 Iteration 4 RMS(Cart)= 0.00009048 RMS(Int)= 0.00097743 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.47886 0.07689 0.34401 0.00000 0.34260 5.82146 R2 4.80784 -0.02853 0.48882 0.00000 0.48978 5.29762 R3 4.50511 -0.00657 -0.00291 0.00000 -0.00291 4.50219 R4 3.68800 0.10116 0.20041 0.00000 0.20122 3.88922 R5 4.19298 -0.00633 -0.01028 0.00000 -0.01028 4.18270 R6 4.80279 -0.02975 0.48750 0.00000 0.48845 5.29124 R7 3.68436 0.10060 0.19950 0.00000 0.20032 3.88468 R8 4.18948 -0.00685 -0.01118 0.00000 -0.01118 4.17830 R9 4.19232 -0.00717 -0.01045 0.00000 -0.01045 4.18188 R10 6.41440 0.04591 0.58525 0.00000 0.58407 6.99848 A1 2.21018 -0.00659 0.00553 0.00000 0.00528 2.21547 A2 2.20076 -0.00716 0.00296 0.00000 0.00268 2.20345 A3 1.95065 0.00176 -0.00551 0.00000 -0.00358 1.94707 A4 1.94052 0.00088 -0.00793 0.00000 -0.00594 1.93458 A5 2.00795 -0.00882 0.00377 0.00000 0.00351 2.01146 A6 1.86985 0.01412 -0.00937 0.00000 -0.00894 1.86092 A7 1.99665 -0.00997 0.00073 0.00000 0.00046 1.99711 A8 2.20202 -0.00728 0.00334 0.00000 0.00307 2.20510 A9 2.20763 -0.00654 0.00484 0.00000 0.00458 2.21221 A10 1.94562 0.00125 -0.00660 0.00000 -0.00459 1.94103 A11 1.94321 0.00116 -0.00730 0.00000 -0.00535 1.93786 A12 2.00240 -0.00933 0.00219 0.00000 0.00191 2.00431 A13 2.00073 -0.00971 0.00192 0.00000 0.00168 2.00241 A14 1.87116 0.01418 -0.00906 0.00000 -0.00862 1.86254 D1 -0.00062 0.00012 -0.00006 0.00000 -0.00008 -0.00070 D2 3.05748 0.00706 -0.01772 0.00000 -0.01620 3.04128 D3 -3.05839 -0.00699 0.01757 0.00000 0.01602 -3.04237 D4 -0.00029 -0.00006 -0.00009 0.00000 -0.00010 -0.00039 D5 0.00551 0.00077 0.00134 0.00000 0.00132 0.00682 Item Value Threshold Converged? Maximum Force 0.101160 0.000450 NO RMS Force 0.032858 0.000300 NO Maximum Displacement 0.314674 0.001800 NO RMS Displacement 0.120467 0.001200 NO Predicted change in Energy=-2.097068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.406158 4.671996 5.839396 2 13 0 2.586099 6.848619 5.826426 3 35 0 -0.155286 7.418496 5.818071 4 35 0 -0.535968 3.600636 7.747456 5 17 0 2.460424 4.796781 5.827657 6 17 0 3.578848 7.719401 7.599833 7 17 0 3.582574 7.714007 4.050108 8 17 0 -0.460542 3.677159 4.062255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.080584 0.000000 3 Br 2.803380 2.800003 0.000000 4 Br 2.382458 4.897658 4.294590 0.000000 5 Cl 2.058086 2.055684 3.703434 3.754298 0.000000 6 Cl 4.738331 2.211060 4.148370 5.823893 3.596274 7 Cl 4.748157 2.212953 4.145433 6.895839 3.595707 8 Cl 2.213391 4.738404 4.144113 3.686767 3.591969 6 7 8 6 Cl 0.000000 7 Cl 3.549730 0.000000 8 Cl 6.720926 5.713411 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 -1.151511 0.389266 -0.340627 2 13 0 1.868112 -0.220325 -0.357156 3 35 0 0.466319 0.541863 1.943728 4 35 0 -2.926168 -1.174183 -0.053700 5 17 0 0.301387 -0.169277 -1.687043 6 17 0 2.805283 -2.206600 -0.101797 7 17 0 3.503884 1.203238 -0.798606 8 17 0 -2.094150 2.345284 -0.770188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5062062 0.2372142 0.2260952 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 140.6124603788 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.52D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998905 0.046355 -0.002430 -0.005813 Ang= 5.36 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.3920179096 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 3.7404 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.116099664 -0.019387727 0.002403512 2 13 0.018487881 0.116077920 -0.000765309 3 35 0.026072205 -0.025265825 0.000167221 4 35 0.006265630 0.007435507 -0.001255338 5 17 0.073935817 -0.073285399 -0.000662389 6 17 -0.007363580 -0.006322159 0.000001215 7 17 -0.007503727 -0.006443932 0.000434570 8 17 0.006205438 0.007191614 -0.000323482 ------------------------------------------------------------------- Cartesian Forces: Max 0.116099664 RMS 0.040932755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064217072 RMS 0.022020534 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.967 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.95811. Iteration 1 RMS(Cart)= 0.06400626 RMS(Int)= 0.09880366 Iteration 2 RMS(Cart)= 0.04263639 RMS(Int)= 0.03258806 Iteration 3 RMS(Cart)= 0.01986871 RMS(Int)= 0.00069000 Iteration 4 RMS(Cart)= 0.00005198 RMS(Int)= 0.00068862 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.82146 0.04722 0.32825 0.00000 0.32729 6.14875 R2 5.29762 -0.03107 0.46926 0.00000 0.46991 5.76753 R3 4.50219 -0.00683 -0.00279 0.00000 -0.00279 4.49940 R4 3.88922 0.06422 0.19279 0.00000 0.19337 4.08259 R5 4.18270 -0.00540 -0.00985 0.00000 -0.00985 4.17285 R6 5.29124 -0.03220 0.46799 0.00000 0.46863 5.75987 R7 3.88468 0.06357 0.19192 0.00000 0.19250 4.07718 R8 4.17830 -0.00580 -0.01071 0.00000 -0.01071 4.16759 R9 4.18188 -0.00625 -0.01001 0.00000 -0.01001 4.17187 R10 6.99848 0.01632 0.55961 0.00000 0.55878 7.55726 A1 2.21547 -0.00835 0.00506 0.00000 0.00490 2.22036 A2 2.20345 -0.00863 0.00257 0.00000 0.00238 2.20583 A3 1.94707 -0.00083 -0.00343 0.00000 -0.00207 1.94500 A4 1.93458 -0.00124 -0.00569 0.00000 -0.00428 1.93030 A5 2.01146 -0.00812 0.00336 0.00000 0.00317 2.01464 A6 1.86092 0.01730 -0.00856 0.00000 -0.00828 1.85264 A7 1.99711 -0.00892 0.00044 0.00000 0.00024 1.99734 A8 2.20510 -0.00879 0.00294 0.00000 0.00277 2.20786 A9 2.21221 -0.00822 0.00438 0.00000 0.00420 2.21641 A10 1.94103 -0.00119 -0.00440 0.00000 -0.00298 1.93805 A11 1.93786 -0.00107 -0.00513 0.00000 -0.00374 1.93412 A12 2.00431 -0.00850 0.00183 0.00000 0.00163 2.00594 A13 2.00241 -0.00878 0.00161 0.00000 0.00143 2.00383 A14 1.86254 0.01732 -0.00826 0.00000 -0.00797 1.85457 D1 -0.00070 0.00013 -0.00007 0.00000 -0.00009 -0.00078 D2 3.04128 0.00565 -0.01552 0.00000 -0.01443 3.02685 D3 -3.04237 -0.00556 0.01535 0.00000 0.01423 -3.02814 D4 -0.00039 -0.00004 -0.00010 0.00000 -0.00011 -0.00050 D5 0.00682 0.00048 0.00126 0.00000 0.00125 0.00807 Item Value Threshold Converged? Maximum Force 0.064217 0.000450 NO RMS Force 0.022021 0.000300 NO Maximum Displacement 0.299726 0.001800 NO RMS Displacement 0.114793 0.001200 NO Predicted change in Energy=-1.416813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.356807 4.599334 5.841502 2 13 0 2.659508 6.898115 5.825503 3 35 0 -0.311874 7.577104 5.814592 4 35 0 -0.581257 3.513825 7.741706 5 17 0 2.512212 4.745599 5.826680 6 17 0 3.662762 7.762270 7.589156 7 17 0 3.667001 7.756774 4.058752 8 17 0 -0.502850 3.594073 4.073312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253779 0.000000 3 Br 3.052044 3.047992 0.000000 4 Br 2.380981 5.062391 4.505172 0.000000 5 Cl 2.160413 2.157550 3.999129 3.841112 0.000000 6 Cl 4.897734 2.205392 4.356729 6.007017 3.678369 7 Cl 4.909685 2.207656 4.352781 7.043753 3.677809 8 Cl 2.208179 4.897691 4.351215 3.670110 3.672997 6 7 8 6 Cl 0.000000 7 Cl 3.530410 0.000000 8 Cl 6.862023 5.892024 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 -1.235703 0.221394 -0.480566 2 13 0 1.960842 -0.359297 -0.301745 3 35 0 0.497365 1.319987 1.778757 4 35 0 -2.996591 -1.144053 0.358421 5 17 0 0.295429 -0.819553 -1.593870 6 17 0 2.926078 -2.109705 0.629998 7 17 0 3.577605 0.804512 -1.253256 8 17 0 -2.208165 1.867982 -1.584706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4670331 0.2193705 0.2136674 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 136.4180150329 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1107. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.96D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983067 0.183174 -0.003348 -0.003792 Ang= 21.12 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.3991462614 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 3.7543 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1107. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.076788045 -0.009644729 0.002761342 2 13 0.008417845 0.076178344 -0.000833337 3 35 0.033311635 -0.032650989 0.000333404 4 35 0.006610570 0.008159812 -0.000573919 5 17 0.037696357 -0.036886409 -0.000436712 6 17 -0.007597209 -0.006203014 0.001612789 7 17 -0.007796425 -0.006384647 -0.001087545 8 17 0.006145271 0.007431631 -0.001776022 ------------------------------------------------------------------- Cartesian Forces: Max 0.076788045 RMS 0.026799959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038469345 RMS 0.015383137 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02225 0.08882 0.09155 0.11584 0.11596 Eigenvalues --- 0.17088 0.17088 0.17104 0.18040 0.18670 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25085 Eigenvalues --- 1.29660 2.18368 2.80179 RFO step: Lambda=-1.13556277D-02 EMin= 2.22522043D-02 Quartic linear search produced a step of -0.16181. Iteration 1 RMS(Cart)= 0.06630316 RMS(Int)= 0.00139399 Iteration 2 RMS(Cart)= 0.00153056 RMS(Int)= 0.00031917 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00031917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.14875 0.02832 -0.05296 0.08023 0.02722 6.17597 R2 5.76753 -0.02731 -0.07604 -0.02765 -0.10356 5.66397 R3 4.49940 -0.00678 0.00045 -0.06767 -0.06722 4.43218 R4 4.08259 0.03847 -0.03129 0.01341 -0.01771 4.06488 R5 4.17285 -0.00435 0.00159 -0.02441 -0.02282 4.15004 R6 5.75987 -0.02832 -0.07583 -0.02840 -0.10411 5.65576 R7 4.07718 0.03771 -0.03115 0.01317 -0.01781 4.05937 R8 4.16759 -0.00460 0.00173 -0.02583 -0.02410 4.14349 R9 4.17187 -0.00517 0.00162 -0.02892 -0.02730 4.14457 R10 7.55726 -0.00012 -0.09042 -0.08421 -0.17496 7.38230 A1 2.22036 -0.00971 -0.00079 -0.03858 -0.03920 2.18116 A2 2.20583 -0.00983 -0.00039 -0.03938 -0.03960 2.16623 A3 1.94500 -0.00270 0.00034 -0.01728 -0.01760 1.92740 A4 1.93030 -0.00279 0.00069 -0.01716 -0.01712 1.91318 A5 2.01464 -0.00765 -0.00051 -0.01550 -0.01637 1.99827 A6 1.85264 0.01982 0.00134 0.07896 0.07992 1.93256 A7 1.99734 -0.00815 -0.00004 -0.01743 -0.01782 1.97952 A8 2.20786 -0.00998 -0.00045 -0.03964 -0.03991 2.16795 A9 2.21641 -0.00960 -0.00068 -0.03865 -0.03916 2.17725 A10 1.93805 -0.00297 0.00048 -0.01754 -0.01772 1.92033 A11 1.93412 -0.00271 0.00061 -0.01665 -0.01669 1.91743 A12 2.00594 -0.00794 -0.00026 -0.01682 -0.01744 1.98850 A13 2.00383 -0.00808 -0.00023 -0.01669 -0.01727 1.98656 A14 1.85457 0.01984 0.00129 0.07924 0.08016 1.93472 D1 -0.00078 0.00010 0.00001 0.00074 0.00075 -0.00003 D2 3.02685 0.00472 0.00233 0.01786 0.01995 3.04680 D3 -3.02814 -0.00461 -0.00230 -0.01704 -0.01909 -3.04723 D4 -0.00050 0.00000 0.00002 0.00008 0.00010 -0.00040 D5 0.00807 0.00021 -0.00020 0.00005 -0.00015 0.00793 Item Value Threshold Converged? Maximum Force 0.038469 0.000450 NO RMS Force 0.015383 0.000300 NO Maximum Displacement 0.136789 0.001800 NO RMS Displacement 0.065852 0.001200 NO Predicted change in Energy=-6.017690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.351854 4.591141 5.843120 2 13 0 2.664372 6.900471 5.826855 3 35 0 -0.262717 7.524592 5.817864 4 35 0 -0.530913 3.586210 7.769718 5 17 0 2.496286 4.758930 5.827611 6 17 0 3.601293 7.719775 7.632009 7 17 0 3.605360 7.714522 4.020743 8 17 0 -0.463228 3.651452 4.033284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.268182 0.000000 3 Br 2.997243 2.992901 0.000000 4 Br 2.345409 4.996888 4.403693 0.000000 5 Cl 2.151042 2.148127 3.906542 3.782986 0.000000 6 Cl 4.852559 2.192638 4.273148 5.846405 3.639161 7 Cl 4.864347 2.193211 4.269396 6.943092 3.637353 8 Cl 2.196106 4.853339 4.269209 3.737616 3.633846 6 7 8 6 Cl 0.000000 7 Cl 3.611272 0.000000 8 Cl 6.783982 5.749966 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 -1.247799 0.361087 -0.407203 2 13 0 1.956239 -0.282359 -0.373589 3 35 0 0.480992 0.775598 2.005872 4 35 0 -2.937184 -1.199069 0.054136 5 17 0 0.290962 -0.355271 -1.728576 6 17 0 2.814501 -2.246669 0.087427 7 17 0 3.521837 1.133238 -0.969544 8 17 0 -2.112181 2.280351 -1.033423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4705563 0.2283825 0.2207908 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.8426621651 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.89D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990958 -0.134117 0.002111 0.003307 Ang= -15.42 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4094573716 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 3.7507 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.073726330 -0.003798887 -0.000594351 2 13 0.003593431 0.074296014 -0.000585829 3 35 0.031744113 -0.030938760 0.000282232 4 35 0.003113358 0.003917101 0.003028785 5 17 0.040988030 -0.040052488 -0.000512381 6 17 -0.004979915 -0.004211850 0.001640798 7 17 -0.004987204 -0.004211432 -0.001404126 8 17 0.004254517 0.005000303 -0.001855127 ------------------------------------------------------------------- Cartesian Forces: Max 0.074296014 RMS 0.026143463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040878194 RMS 0.014945388 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.03D-02 DEPred=-6.02D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 8.4853D-01 8.5960D-01 Trust test= 1.71D+00 RLast= 2.87D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01782 0.06613 0.09226 0.09971 0.11676 Eigenvalues --- 0.11816 0.17088 0.17088 0.17515 0.18750 Eigenvalues --- 0.21368 0.25000 0.25000 0.25000 0.25013 Eigenvalues --- 1.30174 1.80510 2.80882 RFO step: Lambda=-1.04559542D-02 EMin= 1.78157518D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14185751 RMS(Int)= 0.02126092 Iteration 2 RMS(Cart)= 0.01365724 RMS(Int)= 0.00305405 Iteration 3 RMS(Cart)= 0.00010847 RMS(Int)= 0.00305229 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00305229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.17597 0.02845 0.05443 0.19258 0.24528 6.42125 R2 5.66397 -0.02761 -0.20712 0.09393 -0.11138 5.55259 R3 4.43218 -0.00036 -0.13445 0.10496 -0.02949 4.40269 R4 4.06488 0.04088 -0.03542 0.08054 0.04734 4.11222 R5 4.15004 -0.00219 -0.04563 -0.00215 -0.04778 4.10226 R6 5.65576 -0.02880 -0.20821 0.09177 -0.11466 5.54110 R7 4.05937 0.04000 -0.03561 0.07968 0.04628 4.10565 R8 4.14349 -0.00235 -0.04820 -0.00282 -0.05102 4.09246 R9 4.14457 -0.00255 -0.05459 -0.00151 -0.05610 4.08847 R10 7.38230 0.00267 -0.34993 0.05872 -0.29502 7.08728 A1 2.18116 -0.00675 -0.07840 -0.03099 -0.10759 2.07357 A2 2.16623 -0.00712 -0.07919 -0.03565 -0.11293 2.05330 A3 1.92740 -0.00142 -0.03520 -0.01273 -0.05340 1.87400 A4 1.91318 -0.00165 -0.03424 -0.01412 -0.05394 1.85925 A5 1.99827 -0.00606 -0.03274 -0.01238 -0.04925 1.94902 A6 1.93256 0.01409 0.15984 0.06697 0.22268 2.15524 A7 1.97952 -0.00674 -0.03564 -0.01805 -0.05783 1.92170 A8 2.16795 -0.00702 -0.07983 -0.03321 -0.11109 2.05686 A9 2.17725 -0.00654 -0.07833 -0.03012 -0.10672 2.07052 A10 1.92033 -0.00166 -0.03543 -0.01242 -0.05332 1.86701 A11 1.91743 -0.00139 -0.03338 -0.01074 -0.04935 1.86808 A12 1.98850 -0.00638 -0.03489 -0.01556 -0.05457 1.93393 A13 1.98656 -0.00648 -0.03454 -0.01465 -0.05318 1.93338 A14 1.93472 0.01377 0.16031 0.06343 0.21977 2.15449 D1 -0.00003 0.00017 0.00151 0.00237 0.00386 0.00383 D2 3.04680 0.00395 0.03989 0.00709 0.04552 3.09232 D3 -3.04723 -0.00384 -0.03819 -0.00584 -0.04252 -3.08975 D4 -0.00040 -0.00005 0.00020 -0.00113 -0.00086 -0.00126 D5 0.00793 0.00026 -0.00029 0.00056 0.00029 0.00822 Item Value Threshold Converged? Maximum Force 0.040878 0.000450 NO RMS Force 0.014945 0.000300 NO Maximum Displacement 0.248895 0.001800 NO RMS Displacement 0.145219 0.001200 NO Predicted change in Energy=-1.734027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.312372 4.536607 5.839618 2 13 0 2.714815 6.939591 5.825276 3 35 0 -0.175411 7.434071 5.819592 4 35 0 -0.444387 3.717920 7.885360 5 17 0 2.474705 4.780285 5.821887 6 17 0 3.469943 7.626606 7.735193 7 17 0 3.479581 7.629651 3.922704 8 17 0 -0.369311 3.782363 3.921575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.397981 0.000000 3 Br 2.938304 2.932226 0.000000 4 Br 2.329806 4.960209 4.260226 0.000000 5 Cl 2.176093 2.172618 3.750427 3.729295 0.000000 6 Cl 4.807447 2.165638 4.122524 5.533747 3.571104 7 Cl 4.824178 2.163522 4.122548 6.811888 3.568691 8 Cl 2.170821 4.806662 4.120077 3.965019 3.563069 6 7 8 6 Cl 0.000000 7 Cl 3.812502 0.000000 8 Cl 6.637902 5.442021 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 -1.301131 0.519119 -0.349200 2 13 0 1.996478 -0.298936 -0.402431 3 35 0 0.461839 0.394016 1.998121 4 35 0 -2.876581 -1.182870 -0.127417 5 17 0 0.292227 -0.034934 -1.723832 6 17 0 2.522166 -2.393043 -0.234043 7 17 0 3.450412 1.275074 -0.701430 8 17 0 -1.825015 2.608639 -0.617367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650991 0.2476359 0.2288604 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6537848790 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.90D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996130 -0.085995 0.004139 0.017693 Ang= -10.08 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4297179221 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 3.7480 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.055291680 0.007979084 0.001417381 2 13 -0.010335766 0.054082995 0.000114614 3 35 0.027103824 -0.026229199 0.000240096 4 35 -0.000117683 -0.000560637 0.001484585 5 17 0.036495692 -0.035764413 -0.000280171 6 17 0.001154543 0.000581679 0.002966028 7 17 0.001415749 0.000840971 -0.003333586 8 17 -0.000424679 -0.000930480 -0.002608947 ------------------------------------------------------------------- Cartesian Forces: Max 0.055291680 RMS 0.020638846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036602330 RMS 0.012523475 Search for a local minimum. Step number 10 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.03D-02 DEPred=-1.73D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 1.4270D+00 1.7962D+00 Trust test= 1.17D+00 RLast= 5.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01891 0.04895 0.09326 0.09922 0.11790 Eigenvalues --- 0.11867 0.17088 0.17088 0.17716 0.18899 Eigenvalues --- 0.22051 0.25000 0.25000 0.25001 0.25015 Eigenvalues --- 1.31398 1.57692 2.82484 RFO step: Lambda=-5.02747465D-03 EMin= 1.89055033D-02 Quartic linear search produced a step of 0.95831. Iteration 1 RMS(Cart)= 0.13686628 RMS(Int)= 0.04041121 Iteration 2 RMS(Cart)= 0.02919509 RMS(Int)= 0.00469166 Iteration 3 RMS(Cart)= 0.00020354 RMS(Int)= 0.00468121 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00468121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.42125 0.02115 0.23506 0.01419 0.24446 6.66571 R2 5.55259 -0.02562 -0.10674 -0.09424 -0.19741 5.35518 R3 4.40269 0.00154 -0.02826 0.00907 -0.01918 4.38351 R4 4.11222 0.03660 0.04536 -0.00628 0.04367 4.15589 R5 4.10226 0.00276 -0.04579 0.03186 -0.01393 4.08833 R6 5.54110 -0.02678 -0.10988 -0.09529 -0.20163 5.33947 R7 4.10565 0.03598 0.04435 -0.00641 0.04253 4.14819 R8 4.09246 0.00320 -0.04890 0.03699 -0.01191 4.08055 R9 4.08847 0.00370 -0.05376 0.04202 -0.01174 4.07672 R10 7.08728 0.00528 -0.28272 -0.14021 -0.42956 6.65772 A1 2.07357 -0.00013 -0.10311 0.00390 -0.09641 1.97716 A2 2.05330 -0.00033 -0.10822 0.00263 -0.10262 1.95068 A3 1.87400 0.00172 -0.05118 0.01017 -0.04865 1.82534 A4 1.85925 0.00157 -0.05169 0.01093 -0.04864 1.81061 A5 1.94902 -0.00208 -0.04720 -0.00006 -0.05342 1.89560 A6 2.15524 0.00052 0.21340 -0.00693 0.19996 2.35521 A7 1.92170 -0.00205 -0.05542 0.00266 -0.05888 1.86281 A8 2.05686 -0.00022 -0.10646 0.00386 -0.09955 1.95731 A9 2.07052 0.00003 -0.10228 0.00337 -0.09624 1.97429 A10 1.86701 0.00153 -0.05109 0.00984 -0.04896 1.81805 A11 1.86808 0.00175 -0.04729 0.01158 -0.04299 1.82509 A12 1.93393 -0.00217 -0.05230 -0.00012 -0.05844 1.87549 A13 1.93338 -0.00193 -0.05097 0.00310 -0.05375 1.87963 A14 2.15449 0.00026 0.21060 -0.00768 0.19673 2.35123 D1 0.00383 0.00007 0.00369 -0.00005 0.00363 0.00746 D2 3.09232 0.00133 0.04362 -0.00946 0.03219 3.12451 D3 -3.08975 -0.00129 -0.04075 0.00915 -0.02950 -3.11925 D4 -0.00126 -0.00003 -0.00082 -0.00026 -0.00095 -0.00220 D5 0.00822 -0.00004 0.00028 -0.00265 -0.00234 0.00588 Item Value Threshold Converged? Maximum Force 0.036602 0.000450 NO RMS Force 0.012523 0.000300 NO Maximum Displacement 0.243319 0.001800 NO RMS Displacement 0.135781 0.001200 NO Predicted change in Energy=-7.470249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.264054 4.489142 5.837826 2 13 0 2.755753 6.985821 5.824372 3 35 0 -0.051653 7.305312 5.824891 4 35 0 -0.371861 3.839882 7.972039 5 17 0 2.439121 4.813654 5.821847 6 17 0 3.352359 7.551175 7.821162 7 17 0 3.367121 7.561664 3.837258 8 17 0 -0.292586 3.900444 3.831809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.527344 0.000000 3 Br 2.833841 2.825527 0.000000 4 Br 2.319654 4.928629 4.089252 0.000000 5 Cl 2.199200 2.195125 3.523113 3.670583 0.000000 6 Cl 4.779885 2.159336 3.953839 5.259874 3.510739 7 Cl 4.803299 2.157310 3.962880 6.702839 3.514446 8 Cl 2.163450 4.773074 3.952664 4.141432 3.500918 6 7 8 6 Cl 0.000000 7 Cl 3.983945 0.000000 8 Cl 6.521381 5.176680 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 -1.343935 0.639948 -0.313753 2 13 0 2.031898 -0.380373 -0.383414 3 35 0 0.436059 0.260701 1.858444 4 35 0 -2.834237 -1.131297 -0.163804 5 17 0 0.299375 0.062721 -1.656445 6 17 0 2.235191 -2.528114 -0.290619 7 17 0 3.411819 1.268799 -0.556718 8 17 0 -1.535048 2.790498 -0.452057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4720699 0.2696843 0.2351463 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.9158233752 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1122. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.88D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 -0.025993 0.003417 0.021472 Ang= -3.88 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4395320159 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 3.7440 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1122. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.039254699 0.015717994 0.000736760 2 13 -0.018096990 0.038146403 0.000137299 3 35 0.017642707 -0.016559360 0.000065743 4 35 -0.003211163 -0.004713698 0.001821996 5 17 0.035831164 -0.035179210 -0.000084741 6 17 0.005312599 0.003757012 0.002441954 7 17 0.005403523 0.003880801 -0.002673358 8 17 -0.003627140 -0.005049941 -0.002445654 ------------------------------------------------------------------- Cartesian Forces: Max 0.039254699 RMS 0.016904551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033213755 RMS 0.011775151 Search for a local minimum. Step number 11 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -9.81D-03 DEPred=-7.47D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-01 DXNew= 2.4000D+00 2.0560D+00 Trust test= 1.31D+00 RLast= 6.85D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01967 0.04174 0.09262 0.09921 0.11683 Eigenvalues --- 0.11765 0.17088 0.17090 0.17594 0.18883 Eigenvalues --- 0.22888 0.25000 0.25000 0.25001 0.25022 Eigenvalues --- 1.31059 1.32851 2.83345 RFO step: Lambda=-4.07992853D-03 EMin= 1.96665312D-02 Quartic linear search produced a step of 0.17248. Iteration 1 RMS(Cart)= 0.02375795 RMS(Int)= 0.00057718 Iteration 2 RMS(Cart)= 0.00019183 RMS(Int)= 0.00053452 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00053452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.66571 0.01458 0.04217 0.06793 0.10926 6.77497 R2 5.35518 -0.02157 -0.03405 0.00966 -0.02383 5.33136 R3 4.38351 0.00388 -0.00331 0.01692 0.01361 4.39712 R4 4.15589 0.03321 0.00753 0.03711 0.04537 4.20126 R5 4.08833 0.00458 -0.00240 0.02028 0.01787 4.10620 R6 5.33947 -0.02284 -0.03478 0.00810 -0.02612 5.31335 R7 4.14819 0.03270 0.00734 0.03672 0.04479 4.19297 R8 4.08055 0.00471 -0.00205 0.02072 0.01867 4.09922 R9 4.07672 0.00503 -0.00203 0.02140 0.01937 4.09610 R10 6.65772 0.01125 -0.07409 0.00052 -0.07454 6.58318 A1 1.97716 0.00514 -0.01663 0.00640 -0.00998 1.96718 A2 1.95068 0.00497 -0.01770 0.00451 -0.01292 1.93777 A3 1.82534 0.00512 -0.00839 0.01211 0.00294 1.82829 A4 1.81061 0.00483 -0.00839 0.01150 0.00229 1.81290 A5 1.89560 0.00152 -0.00921 -0.00125 -0.01104 1.88455 A6 2.35521 -0.01012 0.03449 -0.01122 0.02259 2.37779 A7 1.86281 0.00197 -0.01016 0.00061 -0.01013 1.85269 A8 1.95731 0.00538 -0.01717 0.00693 -0.00997 1.94734 A9 1.97429 0.00525 -0.01660 0.00584 -0.01053 1.96376 A10 1.81805 0.00505 -0.00844 0.01181 0.00258 1.82063 A11 1.82509 0.00497 -0.00742 0.01237 0.00422 1.82931 A12 1.87549 0.00177 -0.01008 -0.00053 -0.01116 1.86432 A13 1.87963 0.00201 -0.00927 0.00156 -0.00826 1.87137 A14 2.35123 -0.01065 0.03393 -0.01326 0.02003 2.37125 D1 0.00746 -0.00004 0.00063 -0.00059 0.00004 0.00749 D2 3.12451 -0.00108 0.00555 -0.01752 -0.01218 3.11233 D3 -3.11925 0.00104 -0.00509 0.01677 0.01192 -3.10734 D4 -0.00220 0.00000 -0.00016 -0.00015 -0.00030 -0.00250 D5 0.00588 -0.00018 -0.00040 -0.00195 -0.00236 0.00352 Item Value Threshold Converged? Maximum Force 0.033214 0.000450 NO RMS Force 0.011775 0.000300 NO Maximum Displacement 0.055350 0.001800 NO RMS Displacement 0.023692 0.001200 NO Predicted change in Energy=-2.264441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.234764 4.475976 5.838121 2 13 0 2.767291 7.013588 5.823635 3 35 0 -0.031319 7.284610 5.826941 4 35 0 -0.378644 3.831214 7.988070 5 17 0 2.431100 4.820380 5.825431 6 17 0 3.361342 7.559127 7.837334 7 17 0 3.375324 7.567986 3.818326 8 17 0 -0.297551 3.894214 3.813344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.585161 0.000000 3 Br 2.821232 2.811704 0.000000 4 Br 2.326858 4.970834 4.088650 0.000000 5 Cl 2.223211 2.218825 3.483666 3.681049 0.000000 6 Cl 4.824745 2.169215 3.953123 5.282760 3.523327 7 Cl 4.848011 2.167562 3.964852 6.741106 3.531199 8 Cl 2.172908 4.813006 3.952245 4.175989 3.514515 6 7 8 6 Cl 0.000000 7 Cl 4.019042 0.000000 8 Cl 6.558322 5.194867 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 -1.369059 0.654327 -0.296762 2 13 0 2.060792 -0.387018 -0.368183 3 35 0 0.434253 0.250351 1.834955 4 35 0 -2.849146 -1.136512 -0.168282 5 17 0 0.301684 0.068557 -1.641439 6 17 0 2.240089 -2.547579 -0.295240 7 17 0 3.431592 1.282560 -0.546339 8 17 0 -1.530499 2.816498 -0.439881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4715262 0.2686902 0.2321659 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.4367308331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.95D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002091 0.000436 0.000645 Ang= -0.26 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4434597944 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 3.7464 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1121. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.032209491 0.016268246 -0.000242883 2 13 -0.018267986 0.031404991 0.000049315 3 35 0.015646706 -0.014531909 0.000009879 4 35 -0.003100308 -0.004394584 0.000057308 5 17 0.031795650 -0.031109450 0.000004494 6 17 0.004734253 0.003426201 -0.000338268 7 17 0.004713573 0.003425415 0.000235903 8 17 -0.003312398 -0.004488910 0.000224251 ------------------------------------------------------------------- Cartesian Forces: Max 0.032209491 RMS 0.014698770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029146781 RMS 0.010591618 Search for a local minimum. Step number 12 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.93D-03 DEPred=-2.26D-03 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 3.4578D+00 4.8538D-01 Trust test= 1.73D+00 RLast= 1.62D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01836 0.04278 0.09209 0.09896 0.10284 Eigenvalues --- 0.11619 0.14236 0.17088 0.17091 0.18841 Eigenvalues --- 0.20661 0.24992 0.25000 0.25002 0.25006 Eigenvalues --- 0.55048 1.32342 2.83412 RFO step: Lambda=-7.52499237D-03 EMin= 1.83556107D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08730143 RMS(Int)= 0.00143966 Iteration 2 RMS(Cart)= 0.00123989 RMS(Int)= 0.00073708 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00073708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.77497 0.01056 0.21852 -0.01823 0.19853 6.97351 R2 5.33136 -0.01977 -0.04765 -0.02924 -0.07579 5.25556 R3 4.39712 0.00209 0.02723 -0.00297 0.02426 4.42138 R4 4.20126 0.02915 0.09075 0.03046 0.12257 4.32383 R5 4.10620 0.00180 0.03575 0.00494 0.04069 4.14689 R6 5.31335 -0.02107 -0.05224 -0.03155 -0.08271 5.23064 R7 4.19297 0.02859 0.08957 0.02998 0.12092 4.31389 R8 4.09922 0.00184 0.03734 0.00508 0.04242 4.14164 R9 4.09610 0.00198 0.03875 0.00510 0.04385 4.13995 R10 6.58318 0.01085 -0.14909 0.03180 -0.11898 6.46419 A1 1.96718 0.00560 -0.01997 0.04619 0.02587 1.99305 A2 1.93777 0.00542 -0.02583 0.04432 0.01823 1.95600 A3 1.82829 0.00509 0.00589 0.03875 0.04417 1.87246 A4 1.81290 0.00481 0.00458 0.03759 0.04162 1.85451 A5 1.88455 0.00218 -0.02209 0.02241 -0.00010 1.88445 A6 2.37779 -0.01104 0.04517 -0.09134 -0.04716 2.33064 A7 1.85269 0.00258 -0.02025 0.02696 0.00622 1.85891 A8 1.94734 0.00590 -0.01994 0.04884 0.02856 1.97590 A9 1.96376 0.00564 -0.02106 0.04490 0.02357 1.98733 A10 1.82063 0.00507 0.00516 0.03899 0.04380 1.86443 A11 1.82931 0.00492 0.00843 0.03786 0.04592 1.87523 A12 1.86432 0.00247 -0.02233 0.02553 0.00281 1.86714 A13 1.87137 0.00256 -0.01653 0.02669 0.00970 1.88107 A14 2.37125 -0.01156 0.04006 -0.09480 -0.05562 2.31564 D1 0.00749 -0.00004 0.00007 -0.00160 -0.00156 0.00593 D2 3.11233 -0.00079 -0.02436 -0.02740 -0.05173 3.06059 D3 -3.10734 0.00074 0.02383 0.02527 0.04909 -3.05825 D4 -0.00250 -0.00001 -0.00060 -0.00053 -0.00108 -0.00358 D5 0.00352 -0.00017 -0.00473 -0.00281 -0.00763 -0.00411 Item Value Threshold Converged? Maximum Force 0.029147 0.000450 NO RMS Force 0.010592 0.000300 NO Maximum Displacement 0.167119 0.001800 NO RMS Displacement 0.086927 0.001200 NO Predicted change in Energy=-8.055864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.165055 4.467768 5.840735 2 13 0 2.772589 7.078921 5.821534 3 35 0 0.009633 7.244534 5.832799 4 35 0 -0.450581 3.743183 7.978524 5 17 0 2.425423 4.822731 5.839351 6 17 0 3.449777 7.638141 7.829535 7 17 0 3.455598 7.634762 3.815545 8 17 0 -0.365185 3.817053 3.813181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.690220 0.000000 3 Br 2.781123 2.767938 0.000000 4 Br 2.339695 5.115523 4.132238 0.000000 5 Cl 2.288070 2.282813 3.420704 3.743379 0.000000 6 Cl 4.979557 2.191661 3.997058 5.514136 3.596758 7 Cl 4.995890 2.190766 4.012015 6.908908 3.614494 8 Cl 2.194439 4.951656 3.995870 4.166873 3.592248 6 7 8 6 Cl 0.000000 7 Cl 4.013996 0.000000 8 Cl 6.729469 5.401231 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 -1.428195 0.624228 -0.243293 2 13 0 2.134248 -0.335721 -0.315544 3 35 0 0.433193 0.248003 1.788538 4 35 0 -2.908019 -1.186726 -0.174430 5 17 0 0.307803 0.065188 -1.624975 6 17 0 2.444764 -2.505195 -0.297117 7 17 0 3.504391 1.358675 -0.541789 8 17 0 -1.701651 2.793374 -0.431936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4782341 0.2560325 0.2207938 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.4697919720 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.12D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.001240 0.000490 -0.013093 Ang= -1.51 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4542825839 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 3.7530 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1116. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.017748642 0.013807395 -0.002745958 2 13 -0.014414525 0.017909334 0.000009019 3 35 0.011580027 -0.010474556 -0.000135528 4 35 -0.002092853 -0.002172036 -0.002571094 5 17 0.021465999 -0.020658686 0.000043689 6 17 0.001467989 0.001568909 -0.005553555 7 17 0.001299701 0.001390670 0.005611286 8 17 -0.001557697 -0.001371031 0.005342141 ------------------------------------------------------------------- Cartesian Forces: Max 0.021465999 RMS 0.009772936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018995234 RMS 0.007440254 Search for a local minimum. Step number 13 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.08D-02 DEPred=-8.06D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 3.4578D+00 1.0498D+00 Trust test= 1.34D+00 RLast= 3.50D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01770 0.05013 0.07434 0.09089 0.10157 Eigenvalues --- 0.11470 0.12531 0.17088 0.17091 0.18667 Eigenvalues --- 0.22800 0.24989 0.25000 0.25003 0.25019 Eigenvalues --- 0.42569 1.32435 2.83272 RFO step: Lambda=-4.61782079D-03 EMin= 1.77021051D-02 Quartic linear search produced a step of 1.37148. Iteration 1 RMS(Cart)= 0.13021793 RMS(Int)= 0.02090049 Iteration 2 RMS(Cart)= 0.01436294 RMS(Int)= 0.00230107 Iteration 3 RMS(Cart)= 0.00006827 RMS(Int)= 0.00229981 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00229981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.97351 0.00212 0.27229 -0.05395 0.21209 7.18560 R2 5.25556 -0.01504 -0.10395 -0.12655 -0.22652 5.02905 R3 4.42138 -0.00113 0.03327 -0.01838 0.01489 4.43627 R4 4.32383 0.01900 0.16810 -0.00879 0.16359 4.48741 R5 4.14689 -0.00415 0.05580 -0.03585 0.01996 4.16684 R6 5.23064 -0.01628 -0.11343 -0.12872 -0.23821 4.99243 R7 4.31389 0.01831 0.16584 -0.00923 0.16092 4.47481 R8 4.14164 -0.00423 0.05817 -0.03612 0.02206 4.16370 R9 4.13995 -0.00438 0.06014 -0.03725 0.02289 4.16284 R10 6.46419 0.00825 -0.16318 -0.12527 -0.29385 6.17034 A1 1.99305 0.00444 0.03548 0.01841 0.05287 2.04592 A2 1.95600 0.00423 0.02501 0.01627 0.04071 1.99672 A3 1.87246 0.00328 0.06058 0.01297 0.07424 1.94670 A4 1.85451 0.00300 0.05708 0.01099 0.06842 1.92293 A5 1.88445 0.00232 -0.00014 0.01434 0.01323 1.89768 A6 2.33064 -0.00852 -0.06467 -0.03372 -0.09972 2.23091 A7 1.85891 0.00226 0.00854 0.01374 0.02101 1.87992 A8 1.97590 0.00464 0.03917 0.01944 0.05762 2.03352 A9 1.98733 0.00428 0.03232 0.01705 0.04882 2.03615 A10 1.86443 0.00328 0.06007 0.01339 0.07454 1.93897 A11 1.87523 0.00303 0.06298 0.01257 0.07640 1.95163 A12 1.86714 0.00247 0.00386 0.01506 0.01795 1.88508 A13 1.88107 0.00209 0.01330 0.01326 0.02524 1.90631 A14 2.31564 -0.00875 -0.07628 -0.03557 -0.11288 2.20276 D1 0.00593 0.00001 -0.00214 0.00027 -0.00200 0.00393 D2 3.06059 0.00119 -0.07095 0.00734 -0.06229 2.99830 D3 -3.05825 -0.00123 0.06732 -0.00850 0.05753 -3.00072 D4 -0.00358 -0.00006 -0.00148 -0.00143 -0.00276 -0.00635 D5 -0.00411 0.00003 -0.01047 -0.00037 -0.01113 -0.01524 Item Value Threshold Converged? Maximum Force 0.018995 0.000450 NO RMS Force 0.007440 0.000300 NO Maximum Displacement 0.247344 0.001800 NO RMS Displacement 0.137252 0.001200 NO Predicted change in Energy=-6.630399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.076358 4.472633 5.843968 2 13 0 2.763725 7.162626 5.818450 3 35 0 0.122101 7.133494 5.841157 4 35 0 -0.573902 3.624069 7.933995 5 17 0 2.425506 4.819289 5.859152 6 17 0 3.566973 7.769030 7.778487 7 17 0 3.559226 7.746534 3.848957 8 17 0 -0.477680 3.719419 3.847038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.802454 0.000000 3 Br 2.661256 2.641882 0.000000 4 Br 2.347576 5.304401 4.144932 0.000000 5 Cl 2.374636 2.367969 3.265202 3.837965 0.000000 6 Cl 5.176195 2.203333 4.003036 5.861035 3.699698 7 Cl 5.179659 2.202879 4.019764 7.124956 3.727595 8 Cl 2.204999 5.123363 3.999020 4.089201 3.699568 6 7 8 6 Cl 0.000000 7 Cl 3.929602 0.000000 8 Cl 6.943692 5.702128 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 -1.490572 0.572455 -0.158351 2 13 0 2.219425 -0.258362 -0.224098 3 35 0 0.427767 0.231997 1.654479 4 35 0 -2.995007 -1.229669 -0.169969 5 17 0 0.322279 0.061651 -1.604570 6 17 0 2.747645 -2.396778 -0.277361 7 17 0 3.606269 1.431743 -0.494065 8 17 0 -1.948056 2.717225 -0.387889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5100276 0.2410553 0.2075901 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.0486832385 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.27D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.002874 0.001053 -0.017018 Ang= -1.98 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4620572338 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 3.7551 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.001247399 0.005754132 -0.003312860 2 13 -0.004555608 0.002099898 0.000249979 3 35 -0.002701821 0.003401824 -0.000312516 4 35 -0.001046719 0.000587368 -0.003399390 5 17 0.014202653 -0.013468895 -0.000114211 6 17 -0.002107976 0.000012762 -0.006920892 7 17 -0.002309890 -0.000222722 0.007027607 8 17 -0.000233242 0.001835632 0.006782283 ------------------------------------------------------------------- Cartesian Forces: Max 0.014202653 RMS 0.005174097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011694134 RMS 0.004428721 Search for a local minimum. Step number 14 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.77D-03 DEPred=-6.63D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 3.4578D+00 1.7925D+00 Trust test= 1.17D+00 RLast= 5.97D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02361 0.04622 0.06308 0.08856 0.10161 Eigenvalues --- 0.11186 0.11851 0.17088 0.17091 0.18263 Eigenvalues --- 0.22333 0.24988 0.25001 0.25004 0.25015 Eigenvalues --- 0.38382 1.32542 2.82958 RFO step: Lambda=-3.54737904D-03 EMin= 2.36144672D-02 Quartic linear search produced a step of 0.02888. Iteration 1 RMS(Cart)= 0.05989691 RMS(Int)= 0.00111822 Iteration 2 RMS(Cart)= 0.00111024 RMS(Int)= 0.00027397 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18560 -0.00645 0.00612 -0.01828 -0.01256 7.17303 R2 5.02905 -0.00492 -0.00654 0.05389 0.04765 5.07670 R3 4.43627 -0.00295 0.00043 -0.01207 -0.01164 4.42464 R4 4.48741 0.00723 0.00472 0.04039 0.04544 4.53285 R5 4.16684 -0.00671 0.00058 -0.01769 -0.01712 4.14973 R6 4.99243 -0.00559 -0.00688 0.05239 0.04581 5.03824 R7 4.47481 0.00659 0.00465 0.03991 0.04489 4.51970 R8 4.16370 -0.00692 0.00064 -0.01800 -0.01736 4.14634 R9 4.16284 -0.00718 0.00066 -0.01800 -0.01734 4.14550 R10 6.17034 0.01169 -0.00849 0.16516 0.15618 6.32652 A1 2.04592 0.00232 0.00153 0.03547 0.03709 2.08301 A2 1.99672 0.00230 0.00118 0.03527 0.03654 2.03326 A3 1.94670 0.00056 0.00214 0.01811 0.01990 1.96660 A4 1.92293 0.00028 0.00198 0.01594 0.01756 1.94049 A5 1.89768 0.00196 0.00038 0.02490 0.02493 1.92262 A6 2.23091 -0.00406 -0.00288 -0.06861 -0.07189 2.15903 A7 1.87992 0.00155 0.00061 0.02531 0.02557 1.90549 A8 2.03352 0.00228 0.00166 0.03623 0.03799 2.07151 A9 2.03615 0.00195 0.00141 0.03423 0.03574 2.07189 A10 1.93897 0.00048 0.00215 0.01780 0.01959 1.95856 A11 1.95163 0.00003 0.00221 0.01491 0.01675 1.96838 A12 1.88508 0.00190 0.00052 0.02613 0.02629 1.91138 A13 1.90631 0.00109 0.00073 0.02321 0.02358 1.92989 A14 2.20276 -0.00367 -0.00326 -0.06820 -0.07187 2.13089 D1 0.00393 0.00001 -0.00006 -0.00102 -0.00107 0.00286 D2 2.99830 0.00349 -0.00180 0.00803 0.00624 3.00454 D3 -3.00072 -0.00355 0.00166 -0.01005 -0.00839 -3.00911 D4 -0.00635 -0.00006 -0.00008 -0.00101 -0.00109 -0.00743 D5 -0.01524 0.00038 -0.00032 0.00129 0.00098 -0.01426 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.004429 0.000300 NO Maximum Displacement 0.098977 0.001800 NO RMS Displacement 0.059915 0.001200 NO Predicted change in Energy=-1.873000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.082483 4.472322 5.845668 2 13 0 2.765090 7.157659 5.818912 3 35 0 0.099050 7.158737 5.839966 4 35 0 -0.625926 3.578282 7.890439 5 17 0 2.460553 4.785763 5.860075 6 17 0 3.610137 7.821407 7.731924 7 17 0 3.599541 7.794463 3.892646 8 17 0 -0.528621 3.678461 3.891571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.795805 0.000000 3 Br 2.686473 2.666123 0.000000 4 Br 2.341418 5.348099 4.189235 0.000000 5 Cl 2.398681 2.391721 3.347851 3.886739 0.000000 6 Cl 5.217152 2.194147 4.043064 5.997789 3.747065 7 Cl 5.217338 2.193702 4.055815 7.184226 3.770988 8 Cl 2.195941 5.164106 4.037640 4.001305 3.746503 6 7 8 6 Cl 0.000000 7 Cl 3.839387 0.000000 8 Cl 7.002973 5.829511 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 -1.490940 0.535221 -0.170303 2 13 0 2.227048 -0.226939 -0.232036 3 35 0 0.432976 0.246824 1.682400 4 35 0 -3.024974 -1.233650 -0.161637 5 17 0 0.326221 0.046174 -1.657727 6 17 0 2.872000 -2.323910 -0.264098 7 17 0 3.638223 1.430671 -0.502670 8 17 0 -2.062884 2.643020 -0.398817 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5165570 0.2324146 0.2044026 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.1343448929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.34D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.003176 -0.000273 -0.007037 Ang= 0.89 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4642892400 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 3.7571 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000017266 0.006673286 -0.002364083 2 13 -0.005686095 0.000807148 0.000284314 3 35 0.002808710 -0.002150482 -0.000240123 4 35 -0.000258056 0.001180296 -0.001218554 5 17 0.007807976 -0.007116611 -0.000179820 6 17 -0.002512328 -0.000708849 -0.003613549 7 17 -0.002654005 -0.000907818 0.003685088 8 17 0.000511065 0.002223030 0.003646728 ------------------------------------------------------------------- Cartesian Forces: Max 0.007807976 RMS 0.003355133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006737018 RMS 0.003056023 Search for a local minimum. Step number 15 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -2.23D-03 DEPred=-1.87D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 3.4578D+00 6.9584D-01 Trust test= 1.19D+00 RLast= 2.32D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02867 0.04932 0.06050 0.08880 0.10131 Eigenvalues --- 0.10900 0.11198 0.17087 0.17089 0.17750 Eigenvalues --- 0.18345 0.24984 0.24997 0.25002 0.25005 Eigenvalues --- 0.33411 1.32396 2.82704 RFO step: Lambda=-1.78762301D-03 EMin= 2.86662256D-02 Quartic linear search produced a step of 0.35742. Iteration 1 RMS(Cart)= 0.04237583 RMS(Int)= 0.00070439 Iteration 2 RMS(Cart)= 0.00077903 RMS(Int)= 0.00024837 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.17303 -0.00652 -0.00449 -0.06665 -0.07155 7.10148 R2 5.07670 -0.00609 0.01703 -0.09281 -0.07547 5.00123 R3 4.42464 -0.00144 -0.00416 0.00000 -0.00416 4.42048 R4 4.53285 0.00454 0.01624 0.00375 0.02028 4.55314 R5 4.14973 -0.00419 -0.00612 -0.01910 -0.02521 4.12451 R6 5.03824 -0.00674 0.01637 -0.09493 -0.07824 4.96000 R7 4.51970 0.00395 0.01604 0.00322 0.01956 4.53926 R8 4.14634 -0.00433 -0.00620 -0.01966 -0.02587 4.12047 R9 4.14550 -0.00451 -0.00620 -0.02006 -0.02625 4.11924 R10 6.32652 0.00539 0.05582 -0.05047 0.00489 6.33142 A1 2.08301 0.00021 0.01326 0.01226 0.02545 2.10846 A2 2.03326 0.00026 0.01306 0.01245 0.02542 2.05868 A3 1.96660 -0.00062 0.00711 0.00410 0.01109 1.97768 A4 1.94049 -0.00082 0.00628 0.00136 0.00753 1.94802 A5 1.92262 0.00041 0.00891 0.01274 0.02128 1.94389 A6 2.15903 -0.00010 -0.02569 -0.02146 -0.04758 2.11144 A7 1.90549 0.00002 0.00914 0.01118 0.01996 1.92546 A8 2.07151 0.00004 0.01358 0.01203 0.02555 2.09706 A9 2.07189 -0.00019 0.01277 0.01090 0.02360 2.09548 A10 1.95856 -0.00079 0.00700 0.00337 0.01023 1.96879 A11 1.96838 -0.00112 0.00599 0.00090 0.00676 1.97513 A12 1.91138 0.00025 0.00940 0.01284 0.02187 1.93325 A13 1.92989 -0.00046 0.00843 0.00893 0.01701 1.94690 A14 2.13089 0.00053 -0.02569 -0.01960 -0.04571 2.08518 D1 0.00286 0.00000 -0.00038 -0.00038 -0.00076 0.00210 D2 3.00454 0.00298 0.00223 0.02405 0.02644 3.03098 D3 -3.00911 -0.00301 -0.00300 -0.02529 -0.02846 -3.03757 D4 -0.00743 -0.00003 -0.00039 -0.00086 -0.00126 -0.00869 D5 -0.01426 0.00037 0.00035 0.00231 0.00270 -0.01156 Item Value Threshold Converged? Maximum Force 0.006737 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.071693 0.001800 NO RMS Displacement 0.042196 0.001200 NO Predicted change in Energy=-1.077416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.100393 4.483390 5.845741 2 13 0 2.755654 7.142536 5.819777 3 35 0 0.131020 7.129735 5.836853 4 35 0 -0.663864 3.573181 7.860529 5 17 0 2.494425 4.754998 5.856909 6 17 0 3.609484 7.856104 7.694930 7 17 0 3.597602 7.826531 3.929052 8 17 0 -0.562406 3.680620 3.927411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.757944 0.000000 3 Br 2.646537 2.624721 0.000000 4 Br 2.339218 5.347716 4.168475 0.000000 5 Cl 2.409416 2.402073 3.350441 3.922496 0.000000 6 Cl 5.206574 2.180459 4.009959 6.052467 3.773398 7 Cl 5.203918 2.179809 4.017763 7.190799 3.790507 8 Cl 2.182598 5.155137 4.002899 3.935894 3.771136 6 7 8 6 Cl 0.000000 7 Cl 3.766012 0.000000 8 Cl 7.002394 5.873180 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 -1.472392 0.515157 -0.175547 2 13 0 2.214384 -0.210736 -0.229477 3 35 0 0.431675 0.244110 1.642480 4 35 0 -3.035642 -1.224751 -0.145353 5 17 0 0.333190 0.047171 -1.700718 6 17 0 2.924795 -2.272207 -0.236953 7 17 0 3.644520 1.417319 -0.465511 8 17 0 -2.108801 2.593890 -0.369415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326231 0.2310510 0.2044080 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.5161932375 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.28D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000060 0.000194 -0.002866 Ang= -0.33 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4656900270 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 3.7548 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 0.000632824 0.004299631 0.000221648 2 13 -0.004106596 -0.000656805 0.000244908 3 35 0.000173677 0.000091349 -0.000092278 4 35 0.000420766 0.001406691 0.000079597 5 17 0.005774757 -0.005293716 -0.000094069 6 17 -0.001598851 -0.000516139 0.000529730 7 17 -0.001662849 -0.000667247 -0.000542968 8 17 0.000366271 0.001336237 -0.000346568 ------------------------------------------------------------------- Cartesian Forces: Max 0.005774757 RMS 0.002126514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284389 RMS 0.002126629 Search for a local minimum. Step number 16 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -1.40D-03 DEPred=-1.08D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.4578D+00 5.2040D-01 Trust test= 1.30D+00 RLast= 1.73D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02988 0.03596 0.08262 0.08893 0.09566 Eigenvalues --- 0.10262 0.11159 0.15890 0.17088 0.17093 Eigenvalues --- 0.18206 0.24981 0.24997 0.25003 0.25014 Eigenvalues --- 0.32672 1.32285 2.82478 RFO step: Lambda=-8.14766367D-04 EMin= 2.98797341D-02 Quartic linear search produced a step of 0.42593. Iteration 1 RMS(Cart)= 0.02948694 RMS(Int)= 0.00033281 Iteration 2 RMS(Cart)= 0.00034653 RMS(Int)= 0.00021082 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10148 -0.00528 -0.03047 -0.06650 -0.09735 7.00413 R2 5.00123 -0.00346 -0.03214 0.00360 -0.02828 4.97295 R3 4.42048 -0.00062 -0.00177 -0.00568 -0.00745 4.41303 R4 4.55314 0.00254 0.00864 -0.01519 -0.00626 4.54688 R5 4.12451 -0.00030 -0.01074 -0.00309 -0.01383 4.11068 R6 4.96000 -0.00368 -0.03332 0.00430 -0.02877 4.93124 R7 4.53926 0.00214 0.00833 -0.01515 -0.00652 4.53274 R8 4.12047 -0.00034 -0.01102 -0.00352 -0.01454 4.10593 R9 4.11924 -0.00038 -0.01118 -0.00368 -0.01486 4.10438 R10 6.33142 0.00465 0.00208 0.05684 0.05852 6.38994 A1 2.10846 -0.00119 0.01084 -0.00550 0.00515 2.11361 A2 2.05868 -0.00104 0.01083 -0.00331 0.00732 2.06600 A3 1.97768 -0.00140 0.00472 -0.01422 -0.00968 1.96801 A4 1.94802 -0.00135 0.00321 -0.01386 -0.01083 1.93719 A5 1.94389 -0.00074 0.00906 0.00155 0.01046 1.95435 A6 2.11144 0.00239 -0.02027 0.01087 -0.00982 2.10162 A7 1.92546 -0.00090 0.00850 -0.00008 0.00827 1.93373 A8 2.09706 -0.00143 0.01088 -0.00689 0.00381 2.10087 A9 2.09548 -0.00160 0.01005 -0.00671 0.00315 2.09863 A10 1.96879 -0.00159 0.00436 -0.01511 -0.01093 1.95786 A11 1.97513 -0.00172 0.00288 -0.01635 -0.01364 1.96149 A12 1.93325 -0.00093 0.00932 0.00059 0.00978 1.94303 A13 1.94690 -0.00138 0.00724 -0.00279 0.00434 1.95124 A14 2.08518 0.00320 -0.01947 0.01579 -0.00407 2.08111 D1 0.00210 -0.00002 -0.00032 0.00000 -0.00032 0.00178 D2 3.03098 0.00197 0.01126 0.02350 0.03475 3.06573 D3 -3.03757 -0.00198 -0.01212 -0.02337 -0.03548 -3.07305 D4 -0.00869 0.00001 -0.00054 0.00013 -0.00041 -0.00910 D5 -0.01156 0.00018 0.00115 0.00262 0.00379 -0.00778 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.057420 0.001800 NO RMS Displacement 0.029524 0.001200 NO Predicted change in Energy=-5.606860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.130254 4.492314 5.845575 2 13 0 2.748466 7.115667 5.821429 3 35 0 0.139011 7.123846 5.834098 4 35 0 -0.665130 3.600297 7.851861 5 17 0 2.524810 4.727685 5.851471 6 17 0 3.580024 7.855005 7.687656 7 17 0 3.568712 7.825279 3.939675 8 17 0 -0.563840 3.707001 3.939439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.706427 0.000000 3 Br 2.631571 2.609499 0.000000 4 Br 2.335276 5.304067 4.139252 0.000000 5 Cl 2.406103 2.398621 3.381409 3.930430 0.000000 6 Cl 5.157700 2.172766 3.976284 6.012557 3.776928 7 Cl 5.154038 2.171946 3.980414 7.147104 3.786791 8 Cl 2.175279 5.111973 3.969705 3.915188 3.773251 6 7 8 6 Cl 0.000000 7 Cl 3.748116 0.000000 8 Cl 6.958928 5.834226 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 -1.447355 0.510319 -0.193114 2 13 0 2.187800 -0.211358 -0.242376 3 35 0 0.429332 0.240814 1.631874 4 35 0 -3.019173 -1.215789 -0.134345 5 17 0 0.335240 0.052479 -1.742974 6 17 0 2.900736 -2.263709 -0.220250 7 17 0 3.621970 1.407846 -0.439066 8 17 0 -2.092142 2.582069 -0.347836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5357711 0.2337636 0.2071364 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.0296616997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000589 0.000087 0.000551 Ang= -0.09 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4664971660 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 3.7533 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000722234 0.003729348 0.001133474 2 13 -0.004002888 0.000255303 0.000139679 3 35 0.000386875 -0.000324791 0.000031842 4 35 0.000565114 0.000849186 0.001142313 5 17 0.004647255 -0.004284010 0.000015377 6 17 -0.000529149 -0.000257886 0.002567222 7 17 -0.000520704 -0.000329623 -0.002638859 8 17 0.000175732 0.000362473 -0.002391048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647255 RMS 0.001984666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003640429 RMS 0.001904033 Search for a local minimum. Step number 17 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -8.07D-04 DEPred=-5.61D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.4578D+00 4.1131D-01 Trust test= 1.44D+00 RLast= 1.37D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02648 0.03100 0.07987 0.08909 0.09161 Eigenvalues --- 0.10242 0.11209 0.15298 0.17088 0.17092 Eigenvalues --- 0.18208 0.24983 0.24996 0.25003 0.25011 Eigenvalues --- 0.33396 1.32183 2.82380 RFO step: Lambda=-4.62279424D-04 EMin= 2.64840025D-02 Quartic linear search produced a step of 0.87402. Iteration 1 RMS(Cart)= 0.03829436 RMS(Int)= 0.00038502 Iteration 2 RMS(Cart)= 0.00033037 RMS(Int)= 0.00028245 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.00413 -0.00316 -0.08509 -0.02251 -0.10810 6.89603 R2 4.97295 -0.00273 -0.02472 -0.01715 -0.04155 4.93140 R3 4.41303 0.00046 -0.00651 0.00449 -0.00202 4.41101 R4 4.54688 0.00238 -0.00547 -0.00105 -0.00611 4.54077 R5 4.11068 0.00191 -0.01209 0.00774 -0.00435 4.10634 R6 4.93124 -0.00276 -0.02514 -0.01729 -0.04211 4.88912 R7 4.53274 0.00208 -0.00570 -0.00119 -0.00649 4.52625 R8 4.10593 0.00191 -0.01271 0.00759 -0.00511 4.10082 R9 4.10438 0.00198 -0.01299 0.00788 -0.00511 4.09927 R10 6.38994 0.00312 0.05115 -0.00122 0.04941 6.43935 A1 2.11361 -0.00157 0.00450 -0.00839 -0.00420 2.10942 A2 2.06600 -0.00143 0.00640 -0.00801 -0.00189 2.06411 A3 1.96801 -0.00126 -0.00846 -0.00753 -0.01630 1.95171 A4 1.93719 -0.00105 -0.00946 -0.00658 -0.01636 1.92083 A5 1.95435 -0.00131 0.00914 -0.00558 0.00360 1.95795 A6 2.10162 0.00303 -0.00858 0.01668 0.00762 2.10924 A7 1.93373 -0.00129 0.00723 -0.00575 0.00149 1.93521 A8 2.10087 -0.00175 0.00333 -0.00909 -0.00606 2.09481 A9 2.09863 -0.00185 0.00275 -0.00948 -0.00703 2.09160 A10 1.95786 -0.00139 -0.00955 -0.00794 -0.01778 1.94008 A11 1.96149 -0.00132 -0.01192 -0.00749 -0.01971 1.94178 A12 1.94303 -0.00145 0.00855 -0.00613 0.00250 1.94553 A13 1.95124 -0.00163 0.00379 -0.00683 -0.00295 1.94829 A14 2.08111 0.00364 -0.00355 0.01889 0.01491 2.09602 D1 0.00178 -0.00002 -0.00028 0.00009 -0.00018 0.00160 D2 3.06573 0.00069 0.03037 0.00563 0.03578 3.10151 D3 -3.07305 -0.00068 -0.03101 -0.00542 -0.03621 -3.10926 D4 -0.00910 0.00003 -0.00036 0.00012 -0.00026 -0.00936 D5 -0.00778 -0.00001 0.00331 -0.00010 0.00321 -0.00456 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.001904 0.000300 NO Maximum Displacement 0.083099 0.001800 NO RMS Displacement 0.038437 0.001200 NO Predicted change in Energy=-4.578659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.161345 4.504021 5.844973 2 13 0 2.738444 7.087606 5.823267 3 35 0 0.151379 7.113559 5.832555 4 35 0 -0.653650 3.642669 7.855539 5 17 0 2.556254 4.699469 5.846236 6 17 0 3.536050 7.841404 7.695373 7 17 0 3.525394 7.811349 3.935805 8 17 0 -0.552908 3.747017 3.937455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.649222 0.000000 3 Br 2.609586 2.587213 0.000000 4 Br 2.334206 5.244427 4.097269 0.000000 5 Cl 2.402871 2.395186 3.407557 3.931616 0.000000 6 Cl 5.094186 2.170061 3.931393 5.933684 3.775058 7 Cl 5.089220 2.169242 3.933008 7.085663 3.777933 8 Cl 2.172980 5.054584 3.926962 3.920768 3.770610 6 7 8 6 Cl 0.000000 7 Cl 3.759704 0.000000 8 Cl 6.899676 5.757720 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 -1.418718 0.514674 -0.208103 2 13 0 2.155694 -0.219033 -0.253620 3 35 0 0.425449 0.231486 1.616395 4 35 0 -2.993335 -1.206422 -0.124854 5 17 0 0.336432 0.062993 -1.785829 6 17 0 2.842400 -2.277029 -0.206117 7 17 0 3.588543 1.402438 -0.406539 8 17 0 -2.044121 2.592739 -0.319253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5350734 0.2388382 0.2109340 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.6588814326 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.08D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001905 0.000166 0.002388 Ang= -0.35 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4671089583 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 3.7521 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.002300215 0.002065199 0.001436869 2 13 -0.002496691 0.001564087 -0.000008337 3 35 -0.000502091 0.000311997 0.000121918 4 35 0.000663811 0.000260010 0.001332851 5 17 0.003799778 -0.003553977 0.000121160 6 17 0.000327949 -0.000138764 0.003040582 7 17 0.000387688 -0.000121584 -0.003120833 8 17 0.000119771 -0.000386968 -0.002924210 ------------------------------------------------------------------- Cartesian Forces: Max 0.003799778 RMS 0.001803065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002845105 RMS 0.001585834 Search for a local minimum. Step number 18 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -6.12D-04 DEPred=-4.58D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.4578D+00 4.4537D-01 Trust test= 1.34D+00 RLast= 1.48D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02382 0.03342 0.06717 0.08888 0.09033 Eigenvalues --- 0.10263 0.11293 0.14501 0.17088 0.17091 Eigenvalues --- 0.18217 0.24946 0.24990 0.25002 0.25004 Eigenvalues --- 0.28805 1.32113 2.82330 RFO step: Lambda=-2.89232333D-04 EMin= 2.38185136D-02 Quartic linear search produced a step of 0.49228. Iteration 1 RMS(Cart)= 0.02796388 RMS(Int)= 0.00017216 Iteration 2 RMS(Cart)= 0.00014439 RMS(Int)= 0.00011672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.89603 -0.00078 -0.05322 0.00183 -0.05162 6.84441 R2 4.93140 -0.00135 -0.02045 0.00639 -0.01392 4.91748 R3 4.41101 0.00082 -0.00100 0.00156 0.00057 4.41158 R4 4.54077 0.00214 -0.00301 0.00432 0.00150 4.54227 R5 4.10634 0.00266 -0.00214 0.00731 0.00517 4.11151 R6 4.88912 -0.00114 -0.02073 0.00650 -0.01409 4.87503 R7 4.52625 0.00193 -0.00320 0.00421 0.00120 4.52744 R8 4.10082 0.00270 -0.00252 0.00729 0.00477 4.10559 R9 4.09927 0.00282 -0.00252 0.00756 0.00505 4.10432 R10 6.43935 0.00222 0.02433 0.01364 0.03775 6.47709 A1 2.10942 -0.00136 -0.00207 -0.00816 -0.01034 2.09907 A2 2.06411 -0.00126 -0.00093 -0.00815 -0.00919 2.05492 A3 1.95171 -0.00073 -0.00802 -0.00476 -0.01288 1.93883 A4 1.92083 -0.00044 -0.00805 -0.00347 -0.01162 1.90921 A5 1.95795 -0.00147 0.00177 -0.00774 -0.00587 1.95209 A6 2.10924 0.00260 0.00375 0.01617 0.01981 2.12905 A7 1.93521 -0.00128 0.00073 -0.00738 -0.00657 1.92865 A8 2.09481 -0.00143 -0.00298 -0.00849 -0.01159 2.08322 A9 2.09160 -0.00145 -0.00346 -0.00866 -0.01224 2.07937 A10 1.94008 -0.00076 -0.00876 -0.00482 -0.01367 1.92641 A11 1.94178 -0.00054 -0.00970 -0.00383 -0.01363 1.92815 A12 1.94553 -0.00152 0.00123 -0.00809 -0.00674 1.93879 A13 1.94829 -0.00142 -0.00145 -0.00759 -0.00892 1.93937 A14 2.09602 0.00285 0.00734 0.01696 0.02421 2.12022 D1 0.00160 -0.00001 -0.00009 0.00015 0.00007 0.00167 D2 3.10151 -0.00065 0.01761 -0.00453 0.01296 3.11447 D3 -3.10926 0.00068 -0.01783 0.00489 -0.01281 -3.12207 D4 -0.00936 0.00004 -0.00013 0.00022 0.00008 -0.00928 D5 -0.00456 -0.00018 0.00158 -0.00086 0.00071 -0.00385 Item Value Threshold Converged? Maximum Force 0.002845 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.057168 0.001800 NO RMS Displacement 0.028040 0.001200 NO Predicted change in Energy=-2.229579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.174678 4.510925 5.844438 2 13 0 2.732202 7.075464 5.824224 3 35 0 0.152735 7.113027 5.833145 4 35 0 -0.635448 3.672921 7.867152 5 17 0 2.572025 4.685091 5.844443 6 17 0 3.506127 7.822932 7.711673 7 17 0 3.495868 7.792493 3.921624 8 17 0 -0.535880 3.774241 3.924504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.621906 0.000000 3 Br 2.602220 2.579755 0.000000 4 Br 2.334507 5.204990 4.073420 0.000000 5 Cl 2.403666 2.395820 3.427531 3.924757 0.000000 6 Cl 5.055147 2.172587 3.908717 5.865100 3.768971 7 Cl 5.049377 2.171912 3.910514 7.043141 3.769174 8 Cl 2.175717 5.018702 3.906993 3.945206 3.764955 6 7 8 6 Cl 0.000000 7 Cl 3.790186 0.000000 8 Cl 6.860931 5.692219 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 -1.404482 0.524461 -0.212920 2 13 0 2.137828 -0.229325 -0.258167 3 35 0 0.423121 0.224540 1.615046 4 35 0 -2.973762 -1.201564 -0.122815 5 17 0 0.335237 0.069241 -1.807837 6 17 0 2.786596 -2.302072 -0.203824 7 17 0 3.564676 1.402526 -0.393712 8 17 0 -1.995983 2.616133 -0.306624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5298247 0.2427918 0.2134975 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9383378275 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001418 0.000060 0.002708 Ang= -0.35 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4674264873 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 3.7522 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1109. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.002819250 0.001231907 0.000843111 2 13 -0.001485404 0.002196169 -0.000099973 3 35 -0.000620536 0.000352839 0.000121859 4 35 0.000525065 -0.000132924 0.000988914 5 17 0.003040986 -0.002832424 0.000148677 6 17 0.000553946 -0.000168305 0.002012536 7 17 0.000611236 -0.000112325 -0.002053161 8 17 0.000193956 -0.000534938 -0.001961964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003040986 RMS 0.001435625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001976610 RMS 0.001101963 Search for a local minimum. Step number 19 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -3.18D-04 DEPred=-2.23D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.50D-02 DXNew= 3.4578D+00 2.5497D-01 Trust test= 1.42D+00 RLast= 8.50D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02406 0.03674 0.05982 0.08737 0.09061 Eigenvalues --- 0.10265 0.11365 0.13683 0.17088 0.17090 Eigenvalues --- 0.18204 0.19581 0.24996 0.25002 0.25004 Eigenvalues --- 0.25068 1.32105 2.82347 RFO step: Lambda=-1.48188144D-04 EMin= 2.40587443D-02 Quartic linear search produced a step of 0.78867. Iteration 1 RMS(Cart)= 0.02219371 RMS(Int)= 0.00012126 Iteration 2 RMS(Cart)= 0.00013371 RMS(Int)= 0.00005212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.84441 0.00029 -0.04071 0.02000 -0.02083 6.82358 R2 4.91748 -0.00075 -0.01098 0.00688 -0.00403 4.91345 R3 4.41158 0.00072 0.00045 0.00245 0.00290 4.41447 R4 4.54227 0.00189 0.00118 0.01035 0.01162 4.55389 R5 4.11151 0.00185 0.00408 0.00437 0.00845 4.11996 R6 4.87503 -0.00048 -0.01111 0.00674 -0.00431 4.87072 R7 4.52744 0.00170 0.00094 0.01019 0.01122 4.53866 R8 4.10559 0.00189 0.00376 0.00458 0.00835 4.11394 R9 4.10432 0.00198 0.00398 0.00472 0.00870 4.11302 R10 6.47709 0.00156 0.02977 0.00388 0.03355 6.51065 A1 2.09907 -0.00079 -0.00816 -0.00295 -0.01114 2.08794 A2 2.05492 -0.00076 -0.00725 -0.00371 -0.01099 2.04393 A3 1.93883 -0.00017 -0.01016 0.00214 -0.00803 1.93080 A4 1.90921 0.00006 -0.00916 0.00291 -0.00627 1.90295 A5 1.95209 -0.00115 -0.00463 -0.00640 -0.01096 1.94113 A6 2.12905 0.00153 0.01562 0.00645 0.02208 2.15113 A7 1.92865 -0.00095 -0.00518 -0.00547 -0.01059 1.91806 A8 2.08322 -0.00076 -0.00914 -0.00267 -0.01184 2.07139 A9 2.07937 -0.00074 -0.00965 -0.00291 -0.01260 2.06677 A10 1.92641 -0.00014 -0.01078 0.00237 -0.00842 1.91799 A11 1.92815 0.00008 -0.01075 0.00339 -0.00738 1.92077 A12 1.93879 -0.00114 -0.00531 -0.00625 -0.01149 1.92731 A13 1.93937 -0.00093 -0.00704 -0.00475 -0.01171 1.92767 A14 2.12022 0.00147 0.01909 0.00526 0.02436 2.14459 D1 0.00167 -0.00001 0.00005 0.00000 0.00006 0.00173 D2 3.11447 -0.00116 0.01022 -0.01232 -0.00216 3.11231 D3 -3.12207 0.00118 -0.01010 0.01250 0.00245 -3.11962 D4 -0.00928 0.00003 0.00006 0.00018 0.00024 -0.00904 D5 -0.00385 -0.00021 0.00056 -0.00148 -0.00092 -0.00477 Item Value Threshold Converged? Maximum Force 0.001977 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.037218 0.001800 NO RMS Displacement 0.022259 0.001200 NO Predicted change in Energy=-1.510465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.176618 4.516930 5.843857 2 13 0 2.726370 7.073661 5.824557 3 35 0 0.149279 7.116858 5.834906 4 35 0 -0.616973 3.692616 7.880472 5 17 0 2.581150 4.676387 5.844946 6 17 0 3.487135 7.804976 7.728701 7 17 0 3.476774 7.773651 3.905150 8 17 0 -0.518045 3.792015 3.908613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.610884 0.000000 3 Br 2.600087 2.577474 0.000000 4 Br 2.336039 5.180366 4.061639 0.000000 5 Cl 2.409814 2.401755 3.445286 3.916524 0.000000 6 Cl 5.032237 2.177004 3.898878 5.811905 3.762633 7 Cl 5.025520 2.176515 3.902251 7.015468 3.762711 8 Cl 2.180190 4.996626 3.900065 3.974334 3.759854 6 7 8 6 Cl 0.000000 7 Cl 3.823693 0.000000 8 Cl 6.836548 5.640215 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 -1.397917 0.535755 -0.209597 2 13 0 2.128430 -0.239598 -0.256387 3 35 0 0.422122 0.219381 1.620106 4 35 0 -2.960710 -1.198456 -0.124340 5 17 0 0.332886 0.071672 -1.820855 6 17 0 2.739685 -2.328446 -0.207113 7 17 0 3.548649 1.404113 -0.392058 8 17 0 -1.953344 2.641931 -0.303151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5234090 0.2456115 0.2151225 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.0030265393 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.01D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000948 -0.000024 0.002597 Ang= -0.32 deg. ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4676242526 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 3.7529 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.002282624 0.000564583 0.000105881 2 13 -0.000561054 0.001857194 -0.000139585 3 35 -0.000483282 0.000200647 0.000075603 4 35 0.000312630 -0.000277314 0.000353295 5 17 0.001854139 -0.001651074 0.000124433 6 17 0.000440074 -0.000195535 0.000526066 7 17 0.000467668 -0.000133628 -0.000513507 8 17 0.000252449 -0.000364874 -0.000532186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282624 RMS 0.000855646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254141 RMS 0.000550944 Search for a local minimum. Step number 20 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.98D-04 DEPred=-1.51D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 3.4578D+00 2.0005D-01 Trust test= 1.31D+00 RLast= 6.67D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02430 0.03440 0.05875 0.08986 0.09136 Eigenvalues --- 0.10291 0.11253 0.11428 0.17088 0.17091 Eigenvalues --- 0.17923 0.18698 0.25000 0.25003 0.25004 Eigenvalues --- 0.25077 1.32128 2.82367 RFO step: Lambda=-5.94430670D-05 EMin= 2.43017016D-02 Quartic linear search produced a step of 0.46312. Iteration 1 RMS(Cart)= 0.00857901 RMS(Int)= 0.00004481 Iteration 2 RMS(Cart)= 0.00004986 RMS(Int)= 0.00001353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.82358 0.00059 -0.00965 0.01873 0.00907 6.83265 R2 4.91345 -0.00034 -0.00187 0.00529 0.00344 4.91689 R3 4.41447 0.00030 0.00134 0.00060 0.00194 4.41642 R4 4.55389 0.00125 0.00538 0.00758 0.01298 4.56686 R5 4.11996 0.00051 0.00391 0.00060 0.00451 4.12447 R6 4.87072 -0.00007 -0.00200 0.00522 0.00323 4.87395 R7 4.53866 0.00106 0.00519 0.00746 0.01267 4.55133 R8 4.11394 0.00055 0.00387 0.00086 0.00473 4.11867 R9 4.11302 0.00057 0.00403 0.00082 0.00484 4.11786 R10 6.51065 0.00084 0.01554 -0.00107 0.01445 6.52510 A1 2.08794 -0.00019 -0.00516 0.00041 -0.00477 2.08316 A2 2.04393 -0.00022 -0.00509 -0.00039 -0.00550 2.03843 A3 1.93080 0.00021 -0.00372 0.00403 0.00030 1.93110 A4 1.90295 0.00031 -0.00290 0.00421 0.00130 1.90424 A5 1.94113 -0.00062 -0.00507 -0.00326 -0.00834 1.93279 A6 2.15113 0.00038 0.01023 -0.00022 0.00998 2.16111 A7 1.91806 -0.00046 -0.00490 -0.00245 -0.00735 1.91071 A8 2.07139 -0.00010 -0.00548 0.00089 -0.00461 2.06678 A9 2.06677 -0.00006 -0.00583 0.00076 -0.00509 2.06168 A10 1.91799 0.00029 -0.00390 0.00432 0.00041 1.91840 A11 1.92077 0.00042 -0.00342 0.00490 0.00147 1.92224 A12 1.92731 -0.00056 -0.00532 -0.00290 -0.00823 1.91908 A13 1.92767 -0.00034 -0.00542 -0.00150 -0.00692 1.92075 A14 2.14459 0.00013 0.01128 -0.00195 0.00930 2.15389 D1 0.00173 -0.00001 0.00003 -0.00009 -0.00006 0.00167 D2 3.11231 -0.00105 -0.00100 -0.01046 -0.01147 3.10084 D3 -3.11962 0.00107 0.00114 0.01052 0.01166 -3.10796 D4 -0.00904 0.00003 0.00011 0.00015 0.00026 -0.00878 D5 -0.00477 -0.00016 -0.00043 -0.00113 -0.00156 -0.00633 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.015589 0.001800 NO RMS Displacement 0.008595 0.001200 NO Predicted change in Energy=-5.142332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.169855 4.519783 5.843555 2 13 0 2.723249 7.079660 5.824255 3 35 0 0.144432 7.121554 5.836427 4 35 0 -0.608987 3.693775 7.886347 5 17 0 2.581513 4.675480 5.846851 6 17 0 3.486477 7.797783 7.735284 7 17 0 3.475564 7.765631 3.897640 8 17 0 -0.509795 3.793427 3.900845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.615683 0.000000 3 Br 2.601905 2.579185 0.000000 4 Br 2.337068 5.178827 4.064417 0.000000 5 Cl 2.416680 2.408461 3.452933 3.911851 0.000000 6 Cl 5.032286 2.179507 3.902846 5.799874 3.759510 7 Cl 5.024920 2.179078 3.907707 7.012372 3.761355 8 Cl 2.182576 4.995139 3.905243 3.987982 3.757811 6 7 8 6 Cl 0.000000 7 Cl 3.837795 0.000000 8 Cl 6.834324 5.626856 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 -1.399828 0.540887 -0.202156 2 13 0 2.129480 -0.243190 -0.250850 3 35 0 0.422570 0.218613 1.626754 4 35 0 -2.958981 -1.198456 -0.127244 5 17 0 0.330852 0.069705 -1.821748 6 17 0 2.727047 -2.338818 -0.212034 7 17 0 3.546166 1.405878 -0.399010 8 17 0 -1.940011 2.652909 -0.308016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201036 0.2460084 0.2152458 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.9012296599 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.02D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000078 0.000862 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4676910866 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 3.7536 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.001209129 0.000339617 -0.000223428 2 13 -0.000179981 0.000904727 -0.000106952 3 35 -0.000245167 -0.000009573 0.000028327 4 35 0.000136858 -0.000183189 -0.000012179 5 17 0.000914527 -0.000691710 0.000072451 6 17 0.000189803 -0.000145225 -0.000242582 7 17 0.000191532 -0.000102881 0.000274990 8 17 0.000201558 -0.000111766 0.000209373 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209129 RMS 0.000421254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652461 RMS 0.000278789 Search for a local minimum. Step number 21 out of a maximum of 39 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 14 15 16 17 18 19 20 21 DE= -6.68D-05 DEPred=-5.14D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-02 DXNew= 3.4578D+00 1.1664D-01 Trust test= 1.30D+00 RLast= 3.89D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.02356 0.03197 0.05521 0.08379 0.09068 Eigenvalues --- 0.09410 0.10311 0.11445 0.17088 0.17091 Eigenvalues --- 0.18166 0.21084 0.24997 0.25002 0.25005 Eigenvalues --- 0.25143 1.32132 2.82360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-7.63873116D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41745 -0.41745 Iteration 1 RMS(Cart)= 0.00445458 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00001420 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.83265 0.00026 0.00379 0.00579 0.00958 6.84223 R2 4.91689 -0.00024 0.00143 0.00048 0.00192 4.91880 R3 4.41642 0.00001 0.00081 -0.00029 0.00052 4.41694 R4 4.56686 0.00065 0.00542 0.00316 0.00858 4.57544 R5 4.12447 -0.00021 0.00188 -0.00157 0.00032 4.12479 R6 4.87395 0.00001 0.00135 0.00049 0.00184 4.87580 R7 4.55133 0.00043 0.00529 0.00307 0.00836 4.55969 R8 4.11867 -0.00019 0.00197 -0.00144 0.00053 4.11920 R9 4.11786 -0.00021 0.00202 -0.00155 0.00047 4.11833 R10 6.52510 0.00039 0.00603 -0.00073 0.00530 6.53040 A1 2.08316 0.00006 -0.00199 0.00191 -0.00009 2.08307 A2 2.03843 0.00001 -0.00230 0.00146 -0.00085 2.03758 A3 1.93110 0.00023 0.00013 0.00280 0.00292 1.93402 A4 1.90424 0.00023 0.00054 0.00260 0.00313 1.90737 A5 1.93279 -0.00022 -0.00348 -0.00018 -0.00368 1.92911 A6 2.16111 -0.00009 0.00417 -0.00349 0.00064 2.16175 A7 1.91071 -0.00013 -0.00307 0.00020 -0.00288 1.90783 A8 2.06678 0.00016 -0.00192 0.00232 0.00038 2.06716 A9 2.06168 0.00018 -0.00212 0.00223 0.00009 2.06178 A10 1.91840 0.00030 0.00017 0.00299 0.00315 1.92155 A11 1.92224 0.00034 0.00061 0.00305 0.00365 1.92589 A12 1.91908 -0.00016 -0.00343 0.00016 -0.00328 1.91580 A13 1.92075 -0.00002 -0.00289 0.00080 -0.00210 1.91865 A14 2.15389 -0.00036 0.00388 -0.00470 -0.00085 2.15304 D1 0.00167 -0.00001 -0.00003 -0.00012 -0.00015 0.00151 D2 3.10084 -0.00056 -0.00479 -0.00397 -0.00875 3.09209 D3 -3.10796 0.00057 0.00487 0.00393 0.00880 -3.09916 D4 -0.00878 0.00002 0.00011 0.00008 0.00019 -0.00859 D5 -0.00633 -0.00009 -0.00065 -0.00043 -0.00108 -0.00741 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.010683 0.001800 NO RMS Displacement 0.004451 0.001200 NO Predicted change in Energy=-1.431597D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.164202 4.521328 5.843442 2 13 0 2.721426 7.084540 5.823892 3 35 0 0.141604 7.124142 5.837155 4 35 0 -0.608143 3.689094 7.886489 5 17 0 2.580478 4.675901 5.848410 6 17 0 3.491275 7.797439 7.734542 7 17 0 3.479766 7.764749 3.897314 8 17 0 -0.508300 3.789900 3.899959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620750 0.000000 3 Br 2.602919 2.580160 0.000000 4 Br 2.337343 5.183569 4.069575 0.000000 5 Cl 2.421220 2.412884 3.455737 3.910865 0.000000 6 Cl 5.037715 2.179787 3.908158 5.805757 3.759127 7 Cl 5.029926 2.179327 3.913654 7.016800 3.762509 8 Cl 2.182744 4.998729 3.910533 3.989054 3.757926 6 7 8 6 Cl 0.000000 7 Cl 3.837384 0.000000 8 Cl 6.838200 5.630640 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 -1.402440 0.541274 -0.196750 2 13 0 2.132095 -0.242576 -0.246472 3 35 0 0.423155 0.219623 1.630525 4 35 0 -2.961082 -1.199185 -0.128841 5 17 0 0.329770 0.066987 -1.820576 6 17 0 2.731210 -2.338170 -0.214543 7 17 0 3.548156 1.406414 -0.404808 8 17 0 -1.941964 2.653099 -0.312842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194706 0.2455202 0.2149536 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.8133153419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000294 -0.000059 -0.000128 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4677090539 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000419970 0.000219987 -0.000186558 2 13 -0.000021388 0.000136535 -0.000059603 3 35 -0.000135143 -0.000104375 0.000005519 4 35 0.000055144 -0.000057463 -0.000085023 5 17 0.000335553 -0.000095738 0.000032994 6 17 0.000038789 -0.000071696 -0.000301826 7 17 0.000030938 -0.000048181 0.000327293 8 17 0.000116078 0.000020931 0.000267204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419970 RMS 0.000175747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293437 RMS 0.000148392 Search for a local minimum. Step number 22 out of a maximum of 39 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 14 15 16 17 18 19 20 21 22 DE= -1.80D-05 DEPred=-1.43D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 3.4578D+00 6.7547D-02 Trust test= 1.26D+00 RLast= 2.25D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.02327 0.03283 0.05362 0.06482 0.09034 Eigenvalues --- 0.09180 0.10319 0.11448 0.17088 0.17091 Eigenvalues --- 0.18141 0.20143 0.24898 0.25001 0.25004 Eigenvalues --- 0.25037 1.32063 2.82303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-1.79729250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78166 -1.08328 0.30162 Iteration 1 RMS(Cart)= 0.00284372 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.84223 -0.00002 0.00475 -0.00383 0.00092 6.84315 R2 4.91880 -0.00018 0.00046 -0.00102 -0.00056 4.91825 R3 4.41694 -0.00007 -0.00018 -0.00019 -0.00037 4.41657 R4 4.57544 0.00025 0.00279 0.00026 0.00306 4.57850 R5 4.12479 -0.00028 -0.00111 -0.00042 -0.00154 4.12325 R6 4.87580 0.00006 0.00046 -0.00086 -0.00040 4.87540 R7 4.55969 0.00001 0.00271 0.00016 0.00287 4.56256 R8 4.11920 -0.00027 -0.00101 -0.00042 -0.00143 4.11777 R9 4.11833 -0.00029 -0.00109 -0.00045 -0.00155 4.11679 R10 6.53040 0.00013 -0.00022 0.00303 0.00281 6.53321 A1 2.08307 0.00007 0.00137 -0.00007 0.00130 2.08437 A2 2.03758 0.00002 0.00099 -0.00020 0.00080 2.03838 A3 1.93402 0.00010 0.00219 -0.00016 0.00204 1.93605 A4 1.90737 0.00008 0.00206 -0.00019 0.00187 1.90924 A5 1.92911 -0.00006 -0.00036 -0.00041 -0.00076 1.92835 A6 2.16175 -0.00009 -0.00251 0.00026 -0.00224 2.15951 A7 1.90783 -0.00002 -0.00003 -0.00031 -0.00034 1.90749 A8 2.06716 0.00014 0.00169 0.00010 0.00179 2.06895 A9 2.06178 0.00014 0.00161 0.00003 0.00165 2.06342 A10 1.92155 0.00016 0.00234 -0.00008 0.00226 1.92381 A11 1.92589 0.00016 0.00241 -0.00010 0.00231 1.92820 A12 1.91580 -0.00002 -0.00008 -0.00025 -0.00033 1.91547 A13 1.91865 0.00007 0.00045 -0.00012 0.00033 1.91898 A14 2.15304 -0.00029 -0.00347 -0.00013 -0.00359 2.14945 D1 0.00151 -0.00001 -0.00010 -0.00007 -0.00016 0.00135 D2 3.09209 -0.00018 -0.00338 -0.00003 -0.00341 3.08868 D3 -3.09916 0.00019 0.00336 0.00005 0.00341 -3.09575 D4 -0.00859 0.00002 0.00007 0.00009 0.00016 -0.00842 D5 -0.00741 -0.00004 -0.00038 -0.00011 -0.00048 -0.00789 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.006004 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-2.844129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.162350 4.522457 5.843417 2 13 0 2.720103 7.085829 5.823679 3 35 0 0.140486 7.124981 5.837304 4 35 0 -0.609184 3.685930 7.884796 5 17 0 2.580335 4.675613 5.849234 6 17 0 3.494452 7.798699 7.731656 7 17 0 3.482493 7.765796 3.899539 8 17 0 -0.508726 3.787788 3.901578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.621239 0.000000 3 Br 2.602624 2.579950 0.000000 4 Br 2.337150 5.185718 4.072015 0.000000 5 Cl 2.422838 2.414401 3.457226 3.911013 0.000000 6 Cl 5.040051 2.179032 3.910442 5.811898 3.759361 7 Cl 5.032023 2.178510 3.915940 7.019216 3.763566 8 Cl 2.181930 4.999688 3.912207 3.985787 3.758177 6 7 8 6 Cl 0.000000 7 Cl 3.832277 0.000000 8 Cl 6.839762 5.635102 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 -1.402999 0.540146 -0.194691 2 13 0 2.132596 -0.241164 -0.244658 3 35 0 0.423324 0.220726 1.631826 4 35 0 -2.962518 -1.199355 -0.129067 5 17 0 0.329285 0.065052 -1.820613 6 17 0 2.736793 -2.334543 -0.214798 7 17 0 3.549478 1.405626 -0.407232 8 17 0 -1.945731 2.650055 -0.315302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198973 0.2451508 0.2148206 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7938512049 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 -0.000022 -0.000275 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4677127936 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 -0.000118200 0.000129970 -0.000022493 2 13 0.000044162 -0.000188654 -0.000025349 3 35 -0.000113689 -0.000120056 0.000001895 4 35 0.000030504 0.000001207 -0.000012153 5 17 0.000089713 0.000159779 0.000014154 6 17 0.000015818 -0.000009748 -0.000057214 7 17 0.000009550 0.000003192 0.000065967 8 17 0.000042143 0.000024312 0.000035194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188654 RMS 0.000077306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157529 RMS 0.000056009 Search for a local minimum. Step number 23 out of a maximum of 39 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 14 15 16 17 18 19 20 21 22 23 DE= -3.74D-06 DEPred=-2.84D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 3.4578D+00 3.0376D-02 Trust test= 1.31D+00 RLast= 1.01D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.02358 0.03305 0.05172 0.05883 0.09075 Eigenvalues --- 0.09389 0.10424 0.11451 0.16937 0.17088 Eigenvalues --- 0.17107 0.18198 0.24544 0.25001 0.25004 Eigenvalues --- 0.25029 1.31665 2.81921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-1.38425843D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26392 -0.38210 0.14828 -0.03010 Iteration 1 RMS(Cart)= 0.00050526 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.84315 -0.00006 -0.00061 -0.00035 -0.00097 6.84218 R2 4.91825 -0.00012 -0.00027 -0.00001 -0.00028 4.91797 R3 4.41657 -0.00002 -0.00010 -0.00001 -0.00011 4.41647 R4 4.57850 0.00008 0.00018 -0.00040 -0.00022 4.57828 R5 4.12325 -0.00005 -0.00031 -0.00002 -0.00032 4.12293 R6 4.87540 0.00011 -0.00022 0.00019 -0.00003 4.87537 R7 4.56256 -0.00016 0.00015 -0.00048 -0.00033 4.56223 R8 4.11777 -0.00005 -0.00030 0.00002 -0.00028 4.11749 R9 4.11679 -0.00005 -0.00032 0.00000 -0.00032 4.11647 R10 6.53321 0.00000 0.00055 -0.00017 0.00038 6.53359 A1 2.08437 0.00000 0.00021 -0.00007 0.00015 2.08452 A2 2.03838 -0.00004 0.00015 -0.00023 -0.00008 2.03830 A3 1.93605 0.00000 0.00020 0.00007 0.00028 1.93633 A4 1.90924 -0.00002 0.00016 0.00002 0.00018 1.90942 A5 1.92835 -0.00003 -0.00002 -0.00028 -0.00030 1.92805 A6 2.15951 0.00004 -0.00037 0.00027 -0.00010 2.15941 A7 1.90749 -0.00002 0.00003 -0.00021 -0.00018 1.90731 A8 2.06895 0.00004 0.00029 0.00009 0.00038 2.06933 A9 2.06342 0.00004 0.00027 0.00007 0.00034 2.06377 A10 1.92381 0.00004 0.00024 0.00016 0.00039 1.92421 A11 1.92820 0.00004 0.00022 0.00017 0.00039 1.92859 A12 1.91547 -0.00001 0.00005 -0.00015 -0.00010 1.91537 A13 1.91898 0.00003 0.00013 0.00006 0.00019 1.91917 A14 2.14945 -0.00008 -0.00057 -0.00018 -0.00075 2.14870 D1 0.00135 -0.00001 -0.00003 -0.00005 -0.00008 0.00128 D2 3.08868 -0.00004 -0.00021 -0.00043 -0.00064 3.08804 D3 -3.09575 0.00004 0.00021 0.00047 0.00068 -3.09507 D4 -0.00842 0.00002 0.00003 0.00009 0.00012 -0.00830 D5 -0.00789 -0.00002 -0.00005 -0.00013 -0.00017 -0.00807 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.574447D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.6212 -DE/DX = -0.0001 ! ! R2 R(1,3) 2.6026 -DE/DX = -0.0001 ! ! R3 R(1,4) 2.3372 -DE/DX = 0.0 ! ! R4 R(1,5) 2.4228 -DE/DX = 0.0001 ! ! R5 R(1,8) 2.1819 -DE/DX = -0.0001 ! ! R6 R(2,3) 2.58 -DE/DX = 0.0001 ! ! R7 R(2,5) 2.4144 -DE/DX = -0.0002 ! ! R8 R(2,6) 2.179 -DE/DX = 0.0 ! ! R9 R(2,7) 2.1785 -DE/DX = -0.0001 ! ! R10 R(3,5) 3.4572 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.4257 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.7905 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.9278 -DE/DX = 0.0 ! ! A4 A(3,1,8) 109.3913 -DE/DX = 0.0 ! ! A5 A(4,1,5) 110.4864 -DE/DX = 0.0 ! ! A6 A(4,1,8) 123.7307 -DE/DX = 0.0 ! ! A7 A(5,1,8) 109.291 -DE/DX = 0.0 ! ! A8 A(1,2,6) 118.5423 -DE/DX = 0.0 ! ! A9 A(1,2,7) 118.2254 -DE/DX = 0.0 ! ! A10 A(3,2,6) 110.2263 -DE/DX = 0.0 ! ! A11 A(3,2,7) 110.4776 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.7482 -DE/DX = 0.0 ! ! A13 A(5,2,7) 109.9495 -DE/DX = 0.0 ! ! A14 A(6,2,7) 123.1542 -DE/DX = -0.0001 ! ! D1 D(4,1,2,6) 0.0774 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 176.9681 -DE/DX = 0.0 ! ! D3 D(8,1,2,6) -177.3733 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -0.4826 -DE/DX = 0.0 ! ! D5 D(5,2,3,1) -0.4523 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.162350 4.522457 5.843417 2 13 0 2.720103 7.085829 5.823679 3 35 0 0.140486 7.124981 5.837304 4 35 0 -0.609184 3.685930 7.884796 5 17 0 2.580335 4.675613 5.849234 6 17 0 3.494452 7.798699 7.731656 7 17 0 3.482493 7.765796 3.899539 8 17 0 -0.508726 3.787788 3.901578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.621239 0.000000 3 Br 2.602624 2.579950 0.000000 4 Br 2.337150 5.185718 4.072015 0.000000 5 Cl 2.422838 2.414401 3.457226 3.911013 0.000000 6 Cl 5.040051 2.179032 3.910442 5.811898 3.759361 7 Cl 5.032023 2.178510 3.915940 7.019216 3.763566 8 Cl 2.181930 4.999688 3.912207 3.985787 3.758177 6 7 8 6 Cl 0.000000 7 Cl 3.832277 0.000000 8 Cl 6.839762 5.635102 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 -1.402999 0.540146 -0.194691 2 13 0 2.132596 -0.241164 -0.244658 3 35 0 0.423324 0.220726 1.631826 4 35 0 -2.962518 -1.199355 -0.129067 5 17 0 0.329285 0.065052 -1.820613 6 17 0 2.736793 -2.334543 -0.214798 7 17 0 3.549478 1.405626 -0.407232 8 17 0 -1.945731 2.650055 -0.315302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198973 0.2451508 0.2148206 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.89848 -0.85007 -0.84501 -0.83890 -0.83746 Alpha occ. eigenvalues -- -0.79856 -0.51676 -0.49574 -0.45107 -0.43698 Alpha occ. eigenvalues -- -0.43089 -0.41488 -0.40820 -0.39358 -0.39254 Alpha occ. eigenvalues -- -0.37310 -0.36624 -0.36209 -0.35818 -0.35611 Alpha occ. eigenvalues -- -0.35347 -0.35040 -0.33619 -0.33391 Alpha virt. eigenvalues -- -0.12314 -0.10639 -0.07057 -0.02027 -0.01031 Alpha virt. eigenvalues -- -0.00658 0.01199 0.02440 0.14425 0.14605 Alpha virt. eigenvalues -- 0.16005 0.16909 0.18856 0.19995 0.45191 Alpha virt. eigenvalues -- 0.46612 0.49831 0.51870 0.53707 0.55739 Alpha virt. eigenvalues -- 0.64888 0.65998 0.68177 0.69684 0.70219 Alpha virt. eigenvalues -- 0.70675 0.72450 0.73437 0.74563 0.76377 Alpha virt. eigenvalues -- 0.77188 0.80959 3.52648 6.18764 6.78069 Alpha virt. eigenvalues -- 7.61550 8.40705 8.61372 18.68448 19.12826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.307895 -0.072882 0.143476 0.347788 0.114008 -0.002926 2 Al -0.072882 1.263012 0.154767 -0.003511 0.122276 0.312015 3 Br 0.143476 0.154767 7.064840 -0.018203 -0.047411 -0.016103 4 Br 0.347788 -0.003511 -0.018203 6.939171 -0.014899 0.000008 5 Cl 0.114008 0.122276 -0.047411 -0.014899 7.213184 -0.012874 6 Cl -0.002926 0.312015 -0.016103 0.000008 -0.012874 7.043850 7 Cl -0.002883 0.312451 -0.015925 0.000000 -0.012766 -0.011893 8 Cl 0.310932 -0.002857 -0.015905 -0.013907 -0.012877 0.000000 7 8 1 Al -0.002883 0.310932 2 Al 0.312451 -0.002857 3 Br -0.015925 -0.015905 4 Br 0.000000 -0.013907 5 Cl -0.012766 -0.012877 6 Cl -0.011893 0.000000 7 Cl 7.041706 0.000003 8 Cl 0.000003 7.046537 Mulliken charges: 1 1 Al 0.854592 2 Al 0.914729 3 Br -0.249537 4 Br -0.236447 5 Cl -0.348641 6 Cl -0.312077 7 Cl -0.310694 8 Cl -0.311925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.854592 2 Al 0.914729 3 Br -0.249537 4 Br -0.236447 5 Cl -0.348641 6 Cl -0.312077 7 Cl -0.310694 8 Cl -0.311925 Electronic spatial extent (au): = 1705.0251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.3554 Z= 0.5086 Tot= 0.8266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3644 YY= -117.9536 ZZ= -104.2144 XY= 0.9939 XZ= 0.6175 YZ= 0.7464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8536 YY= -5.4428 ZZ= 8.2964 XY= 0.9939 XZ= 0.6175 YZ= 0.7464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.6662 YYY= -38.3560 ZZZ= 47.1695 XYY= -33.7466 XXY= -16.1819 XXZ= 20.7459 XZZ= -25.7484 YZZ= -10.1724 YYZ= 19.3021 XYZ= -0.0821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3367.0703 YYYY= -1433.7716 ZZZZ= -677.0896 XXXY= 96.3342 XXXZ= 47.4145 YYYX= 177.5284 YYYZ= 18.3141 ZZZX= 31.0973 ZZZY= 15.3488 XXYY= -847.1333 XXZZ= -619.6321 YYZZ= -340.9335 XXYZ= 11.8147 YYXZ= 11.4753 ZZXY= 30.6148 N-N= 1.387938512049D+02 E-N=-4.563486596363D+02 KE= 3.285030554497D+01 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\LANL2DZ\Al2Br2Cl4\SCAN-USER-1\06-Mar-2 014\0\\# B3LYP/LANL2DZ opt freq int=ultrafine\\Al2Br2Cl4 frequency\\0, 1\Al,0.1623500716,4.522456645,5.8434171032\Al,2.720102877,7.0858294626 ,5.8236786069\Br,0.1404857524,7.12498127,5.8373036159\Br,-0.6091844881 ,3.6859302404,7.8847962429\Cl,2.5803350306,4.6756125169,5.8492337621\C l,3.4944521057,7.7986993491,7.7316564401\Cl,3.4824925352,7.7657960028, 3.8995391738\Cl,-0.5087262544,3.7877882432,3.901578055\\Version=ES64L- G09RevD.01\State=1-A\HF=-90.4677128\RMSD=5.160e-09\RMSF=7.731e-05\Dipo le=-0.261794,0.00508,0.1928678\Quadrupole=1.5897658,2.0839294,-3.67369 52,-4.3789614,-0.6093592,-0.8924357\PG=C01 [X(Al2Br2Cl4)]\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 9 minutes 28.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 20:26:31 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Al2Br2Cl4 frequency ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.1623500716,4.522456645,5.8434171032 Al,0,2.720102877,7.0858294626,5.8236786069 Br,0,0.1404857524,7.12498127,5.8373036159 Br,0,-0.6091844881,3.6859302404,7.8847962429 Cl,0,2.5803350306,4.6756125169,5.8492337621 Cl,0,3.4944521057,7.7986993491,7.7316564401 Cl,0,3.4824925352,7.7657960028,3.8995391738 Cl,0,-0.5087262544,3.7877882432,3.901578055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.6212 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.6026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.3372 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.4228 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.1819 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.58 calculate D2E/DX2 analytically ! ! R7 R(2,5) 2.4144 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.179 calculate D2E/DX2 analytically ! ! R9 R(2,7) 2.1785 calculate D2E/DX2 analytically ! ! R10 R(3,5) 3.4572 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.4257 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.7905 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.9278 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 109.3913 calculate D2E/DX2 analytically ! ! A5 A(4,1,5) 110.4864 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 123.7307 calculate D2E/DX2 analytically ! ! A7 A(5,1,8) 109.291 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.5423 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 118.2254 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 110.2263 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 110.4776 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 109.7482 calculate D2E/DX2 analytically ! ! A13 A(5,2,7) 109.9495 calculate D2E/DX2 analytically ! ! A14 A(6,2,7) 123.1542 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 0.0774 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 176.9681 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,6) -177.3733 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -0.4826 calculate D2E/DX2 analytically ! ! D5 D(5,2,3,1) -0.4523 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.162350 4.522457 5.843417 2 13 0 2.720103 7.085829 5.823679 3 35 0 0.140486 7.124981 5.837304 4 35 0 -0.609184 3.685930 7.884796 5 17 0 2.580335 4.675613 5.849234 6 17 0 3.494452 7.798699 7.731656 7 17 0 3.482493 7.765796 3.899539 8 17 0 -0.508726 3.787788 3.901578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.621239 0.000000 3 Br 2.602624 2.579950 0.000000 4 Br 2.337150 5.185718 4.072015 0.000000 5 Cl 2.422838 2.414401 3.457226 3.911013 0.000000 6 Cl 5.040051 2.179032 3.910442 5.811898 3.759361 7 Cl 5.032023 2.178510 3.915940 7.019216 3.763566 8 Cl 2.181930 4.999688 3.912207 3.985787 3.758177 6 7 8 6 Cl 0.000000 7 Cl 3.832277 0.000000 8 Cl 6.839762 5.635102 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 -1.402999 0.540146 -0.194691 2 13 0 2.132596 -0.241164 -0.244658 3 35 0 0.423324 0.220726 1.631826 4 35 0 -2.962518 -1.199355 -0.129067 5 17 0 0.329285 0.065052 -1.820613 6 17 0 2.736793 -2.334543 -0.214798 7 17 0 3.549478 1.405626 -0.407232 8 17 0 -1.945731 2.650055 -0.315302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198973 0.2451508 0.2148206 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.7938512049 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3084272. 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) = -90.4677127936 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 3.7539 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3052312. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 1.24D+02 3.83D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 1.06D+01 1.03D+00. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 5.85D-02 5.64D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.12D-04 2.63D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 8.60D-08 6.33D-05. 14 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 5.78D-11 1.62D-06. 3 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 5.12D-14 5.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 137 with 27 vectors. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.89848 -0.85007 -0.84501 -0.83890 -0.83746 Alpha occ. eigenvalues -- -0.79856 -0.51676 -0.49574 -0.45107 -0.43698 Alpha occ. eigenvalues -- -0.43089 -0.41488 -0.40820 -0.39358 -0.39254 Alpha occ. eigenvalues -- -0.37310 -0.36624 -0.36209 -0.35818 -0.35611 Alpha occ. eigenvalues -- -0.35347 -0.35040 -0.33619 -0.33391 Alpha virt. eigenvalues -- -0.12314 -0.10639 -0.07057 -0.02027 -0.01031 Alpha virt. eigenvalues -- -0.00658 0.01199 0.02440 0.14425 0.14605 Alpha virt. eigenvalues -- 0.16005 0.16909 0.18856 0.19995 0.45191 Alpha virt. eigenvalues -- 0.46612 0.49831 0.51870 0.53707 0.55739 Alpha virt. eigenvalues -- 0.64888 0.65998 0.68177 0.69684 0.70219 Alpha virt. eigenvalues -- 0.70675 0.72450 0.73437 0.74563 0.76377 Alpha virt. eigenvalues -- 0.77188 0.80959 3.52648 6.18764 6.78069 Alpha virt. eigenvalues -- 7.61550 8.40705 8.61372 18.68448 19.12826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.307895 -0.072882 0.143476 0.347788 0.114008 -0.002926 2 Al -0.072882 1.263012 0.154767 -0.003511 0.122276 0.312015 3 Br 0.143476 0.154767 7.064841 -0.018203 -0.047411 -0.016103 4 Br 0.347788 -0.003511 -0.018203 6.939171 -0.014899 0.000008 5 Cl 0.114008 0.122276 -0.047411 -0.014899 7.213184 -0.012874 6 Cl -0.002926 0.312015 -0.016103 0.000008 -0.012874 7.043849 7 Cl -0.002883 0.312451 -0.015925 0.000000 -0.012766 -0.011893 8 Cl 0.310932 -0.002857 -0.015905 -0.013907 -0.012877 0.000000 7 8 1 Al -0.002883 0.310932 2 Al 0.312451 -0.002857 3 Br -0.015925 -0.015905 4 Br 0.000000 -0.013907 5 Cl -0.012766 -0.012877 6 Cl -0.011893 0.000000 7 Cl 7.041706 0.000003 8 Cl 0.000003 7.046537 Mulliken charges: 1 1 Al 0.854592 2 Al 0.914729 3 Br -0.249537 4 Br -0.236447 5 Cl -0.348641 6 Cl -0.312077 7 Cl -0.310694 8 Cl -0.311925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.854592 2 Al 0.914729 3 Br -0.249537 4 Br -0.236447 5 Cl -0.348641 6 Cl -0.312077 7 Cl -0.310694 8 Cl -0.311925 APT charges: 1 1 Al 1.742593 2 Al 1.765357 3 Br -0.696800 4 Br -0.464680 5 Cl -0.755965 6 Cl -0.527756 7 Cl -0.529424 8 Cl -0.533325 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.742593 2 Al 1.765357 3 Br -0.696800 4 Br -0.464680 5 Cl -0.755965 6 Cl -0.527756 7 Cl -0.529424 8 Cl -0.533325 Electronic spatial extent (au): = 1705.0251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.3554 Z= 0.5086 Tot= 0.8266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3644 YY= -117.9536 ZZ= -104.2144 XY= 0.9939 XZ= 0.6175 YZ= 0.7464 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8536 YY= -5.4428 ZZ= 8.2964 XY= 0.9939 XZ= 0.6175 YZ= 0.7464 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.6662 YYY= -38.3560 ZZZ= 47.1695 XYY= -33.7466 XXY= -16.1819 XXZ= 20.7459 XZZ= -25.7484 YZZ= -10.1724 YYZ= 19.3021 XYZ= -0.0821 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3367.0702 YYYY= -1433.7716 ZZZZ= -677.0896 XXXY= 96.3343 XXXZ= 47.4145 YYYX= 177.5283 YYYZ= 18.3141 ZZZX= 31.0973 ZZZY= 15.3488 XXYY= -847.1332 XXZZ= -619.6321 YYZZ= -340.9335 XXYZ= 11.8147 YYXZ= 11.4753 ZZXY= 30.6148 N-N= 1.387938512049D+02 E-N=-4.563486600951D+02 KE= 3.285030571596D+01 Exact polarizability: 128.737 3.204 112.808 -0.942 -1.501 73.055 Approx polarizability: 156.017 11.944 166.868 -1.143 -2.604 103.527 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5505 0.0000 0.0000 0.0000 1.9410 3.5107 Low frequencies --- 17.2119 46.5065 71.6764 Diagonal vibrational polarizability: 144.4075916 71.1375379 68.2913405 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 17.2107 46.5064 71.6764 Red. masses -- 42.7780 40.5370 43.8805 Frc consts -- 0.0075 0.0517 0.1328 IR Inten -- 0.3570 0.0076 0.1699 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.07 0.02 0.01 0.02 -0.13 0.07 0.18 -0.03 2 13 -0.05 -0.03 0.00 0.01 0.01 0.00 -0.23 -0.05 -0.01 3 35 0.02 0.26 -0.01 -0.08 -0.07 -0.07 -0.14 -0.13 0.07 4 35 0.26 -0.20 -0.04 0.03 0.01 0.34 0.41 -0.09 0.04 5 17 0.02 0.36 -0.01 0.08 0.10 -0.08 -0.09 0.03 -0.10 6 17 -0.53 -0.17 -0.05 -0.03 -0.01 -0.48 -0.32 -0.07 0.08 7 17 0.32 -0.34 0.05 0.05 0.03 0.57 -0.50 0.16 -0.14 8 17 -0.38 -0.02 0.10 -0.01 -0.01 -0.52 0.42 0.27 -0.07 4 5 6 A A A Frequencies -- 79.0644 90.2103 95.7817 Red. masses -- 44.4256 36.1624 43.4549 Frc consts -- 0.1636 0.1734 0.2349 IR Inten -- 0.6206 0.1205 8.4436 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 -0.11 0.12 0.00 0.30 0.00 0.03 0.03 0.26 2 13 -0.07 -0.07 0.02 -0.05 -0.36 0.02 0.03 0.03 0.15 3 35 0.13 0.39 0.11 -0.02 0.03 -0.03 0.10 -0.10 0.41 4 35 -0.04 -0.09 -0.18 0.21 0.15 -0.03 -0.01 0.05 -0.15 5 17 -0.16 -0.48 0.08 -0.07 -0.17 0.06 0.00 0.13 0.33 6 17 -0.10 -0.09 -0.46 0.47 -0.22 -0.07 -0.06 0.00 -0.29 7 17 -0.22 0.07 0.30 -0.28 -0.16 0.08 -0.01 0.01 -0.38 8 17 0.30 -0.04 0.11 -0.52 0.18 0.05 -0.17 -0.07 -0.55 7 8 9 A A A Frequencies -- 107.4320 131.5877 138.2479 Red. masses -- 41.1970 34.1949 37.1623 Frc consts -- 0.2801 0.3489 0.4185 IR Inten -- 12.5293 4.9977 12.9205 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 -0.09 -0.01 0.18 -0.11 -0.46 -0.03 -0.14 -0.03 2 13 0.11 -0.05 -0.09 0.15 -0.01 0.44 -0.05 -0.32 0.05 3 35 0.34 -0.08 -0.06 -0.21 0.06 0.06 0.06 0.17 0.00 4 35 -0.04 0.17 -0.02 0.01 0.10 0.08 -0.17 -0.11 0.02 5 17 0.15 -0.02 -0.13 0.42 -0.11 -0.02 0.18 0.64 -0.03 6 17 -0.43 -0.20 0.23 -0.10 -0.10 -0.27 0.28 -0.26 0.03 7 17 -0.35 0.36 0.19 -0.05 0.10 -0.28 -0.38 -0.08 -0.03 8 17 -0.31 -0.24 -0.03 -0.08 -0.16 0.25 0.23 -0.08 -0.04 10 11 12 A A A Frequencies -- 171.0397 179.2998 231.7844 Red. masses -- 36.4464 34.1619 39.9797 Frc consts -- 0.6282 0.6471 1.2655 IR Inten -- 3.2572 23.2241 11.9674 Atom AN X Y Z X Y Z X Y Z 1 13 0.35 -0.21 0.22 0.05 0.00 0.59 -0.15 0.22 -0.10 2 13 -0.27 0.02 -0.39 0.33 -0.10 -0.40 0.13 -0.04 -0.38 3 35 -0.16 0.06 0.21 -0.27 0.06 -0.15 0.02 0.00 0.31 4 35 0.08 0.18 0.00 0.01 0.01 0.00 -0.16 -0.19 0.03 5 17 0.02 0.03 -0.44 0.26 -0.03 0.28 0.35 -0.14 -0.44 6 17 0.11 0.17 0.02 -0.05 -0.24 -0.03 0.01 -0.14 0.02 7 17 -0.02 -0.21 0.04 0.04 0.24 -0.05 0.09 0.13 0.01 8 17 0.00 -0.40 0.03 0.03 -0.04 -0.01 -0.12 0.44 0.03 13 14 15 A A A Frequencies -- 258.6979 331.8225 392.0455 Red. masses -- 34.4875 29.9055 30.5187 Frc consts -- 1.3599 1.9401 2.7637 IR Inten -- 62.4252 143.3464 283.6827 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.07 0.26 0.14 0.06 0.56 0.85 0.07 -0.09 2 13 -0.39 0.09 0.03 0.05 0.02 0.61 0.20 -0.05 -0.07 3 35 0.09 -0.03 -0.13 -0.01 0.00 -0.10 -0.05 0.00 -0.02 4 35 -0.05 -0.05 0.00 -0.04 -0.05 -0.02 -0.14 -0.15 0.01 5 17 0.60 -0.13 0.13 -0.07 -0.02 -0.49 -0.16 0.03 0.14 6 17 -0.09 0.39 -0.05 0.02 -0.08 -0.05 -0.05 0.17 0.01 7 17 -0.24 -0.32 -0.01 0.05 0.06 -0.05 -0.10 -0.13 0.02 8 17 -0.04 0.11 0.00 -0.03 0.09 -0.05 -0.08 0.23 -0.01 16 17 18 A A A Frequencies -- 453.5620 534.0986 571.4859 Red. masses -- 29.6966 29.4086 29.0889 Frc consts -- 3.5994 4.9427 5.5974 IR Inten -- 75.7660 81.5740 140.2518 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 -0.05 0.04 0.02 0.86 -0.04 0.01 0.12 -0.01 2 13 0.75 -0.16 0.01 0.01 -0.11 0.01 0.18 0.83 -0.04 3 35 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 4 35 0.04 0.04 0.00 -0.07 -0.08 0.00 -0.01 -0.01 0.00 5 17 -0.05 0.01 -0.13 0.00 -0.02 -0.02 0.00 -0.02 0.00 6 17 -0.12 0.36 0.00 -0.02 0.06 0.00 0.09 -0.35 0.00 7 17 -0.26 -0.28 0.03 0.03 0.03 0.00 -0.23 -0.28 0.03 8 17 0.02 -0.03 0.00 0.11 -0.47 0.03 0.01 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3471.341477361.759058401.15449 X 0.99973 -0.02268 -0.00549 Y 0.02261 0.99967 -0.01240 Z 0.00577 0.01227 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02495 0.01177 0.01031 Rotational constants (GHZ): 0.51990 0.24515 0.21482 Zero-point vibrational energy 23336.5 (Joules/Mol) 5.57755 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.76 66.91 103.13 113.76 129.79 (Kelvin) 137.81 154.57 189.33 198.91 246.09 257.97 333.49 372.21 477.42 564.07 652.57 768.45 822.24 Zero-point correction= 0.008888 (Hartree/Particle) Thermal correction to Energy= 0.022116 Thermal correction to Enthalpy= 0.023060 Thermal correction to Gibbs Free Energy= -0.036698 Sum of electronic and zero-point Energies= -90.458824 Sum of electronic and thermal Energies= -90.445597 Sum of electronic and thermal Enthalpies= -90.444653 Sum of electronic and thermal Free Energies= -90.504411 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.878 37.552 125.772 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.728 Vibrational 12.100 31.590 48.577 Vibration 1 0.593 1.986 6.932 Vibration 2 0.595 1.979 4.961 Vibration 3 0.598 1.968 4.107 Vibration 4 0.600 1.963 3.914 Vibration 5 0.602 1.956 3.656 Vibration 6 0.603 1.952 3.538 Vibration 7 0.606 1.943 3.315 Vibration 8 0.612 1.922 2.923 Vibration 9 0.614 1.915 2.828 Vibration 10 0.626 1.878 2.424 Vibration 11 0.629 1.868 2.336 Vibration 12 0.653 1.792 1.865 Vibration 13 0.668 1.748 1.671 Vibration 14 0.714 1.612 1.251 Vibration 15 0.759 1.487 0.992 Vibration 16 0.812 1.353 0.785 Vibration 17 0.889 1.175 0.578 Vibration 18 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.758593D+17 16.880009 38.867657 Total V=0 0.929774D+21 20.968378 48.281474 Vib (Bot) 0.557938D+02 1.746586 4.021663 Vib (Bot) 1 0.120370D+02 1.080519 2.487987 Vib (Bot) 2 0.444650D+01 0.648018 1.492116 Vib (Bot) 3 0.287676D+01 0.458903 1.056663 Vib (Bot) 4 0.260513D+01 0.415830 0.957483 Vib (Bot) 5 0.227909D+01 0.357762 0.823777 Vib (Bot) 6 0.214437D+01 0.331300 0.762847 Vib (Bot) 7 0.190746D+01 0.280456 0.645773 Vib (Bot) 8 0.154865D+01 0.189954 0.437386 Vib (Bot) 9 0.147150D+01 0.167759 0.386279 Vib (Bot) 10 0.117784D+01 0.071087 0.163683 Vib (Bot) 11 0.112047D+01 0.049398 0.113744 Vib (Bot) 12 0.849083D+00 -0.071050 -0.163599 Vib (Bot) 13 0.751285D+00 -0.124195 -0.285970 Vib (Bot) 14 0.562459D+00 -0.249909 -0.575437 Vib (Bot) 15 0.457263D+00 -0.339834 -0.782496 Vib (Bot) 16 0.376995D+00 -0.423664 -0.975523 Vib (Bot) 17 0.298293D+00 -0.525357 -1.209680 Vib (Bot) 18 0.268912D+00 -0.570390 -1.313371 Vib (V=0) 0.683840D+06 5.834954 13.435479 Vib (V=0) 1 0.125474D+02 1.098554 2.529513 Vib (V=0) 2 0.497452D+01 0.696751 1.604329 Vib (V=0) 3 0.341988D+01 0.534011 1.229607 Vib (V=0) 4 0.315268D+01 0.498680 1.148253 Vib (V=0) 5 0.283329D+01 0.452292 1.041440 Vib (V=0) 6 0.270189D+01 0.431668 0.993953 Vib (V=0) 7 0.247190D+01 0.393032 0.904989 Vib (V=0) 8 0.212737D+01 0.327843 0.754886 Vib (V=0) 9 0.205412D+01 0.312627 0.719849 Vib (V=0) 10 0.177957D+01 0.250316 0.576374 Vib (V=0) 11 0.172696D+01 0.237283 0.546365 Vib (V=0) 12 0.148536D+01 0.171833 0.395660 Vib (V=0) 13 0.140246D+01 0.146890 0.338226 Vib (V=0) 14 0.125257D+01 0.097802 0.225197 Vib (V=0) 15 0.117756D+01 0.070984 0.163446 Vib (V=0) 16 0.112620D+01 0.051615 0.118848 Vib (V=0) 17 0.108222D+01 0.034315 0.079013 Vib (V=0) 18 0.106773D+01 0.028460 0.065532 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.524512D+07 6.719755 15.472809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000118206 0.000129950 -0.000022501 2 13 0.000044187 -0.000188645 -0.000025349 3 35 -0.000113701 -0.000120049 0.000001896 4 35 0.000030506 0.000001210 -0.000012153 5 17 0.000089707 0.000159779 0.000014154 6 17 0.000015814 -0.000009752 -0.000057217 7 17 0.000009546 0.000003189 0.000065970 8 17 0.000042146 0.000024317 0.000035201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188645 RMS 0.000077305 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157530 RMS 0.000056009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00787 0.00985 0.01330 0.02119 0.03121 Eigenvalues --- 0.03165 0.04238 0.04339 0.05448 0.05541 Eigenvalues --- 0.05715 0.05996 0.06273 0.06495 0.12187 Eigenvalues --- 0.14367 0.14524 0.14597 Angle between quadratic step and forces= 37.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309461 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.84315 -0.00006 0.00000 -0.00227 -0.00227 6.84087 R2 4.91825 -0.00012 0.00000 -0.00584 -0.00584 4.91241 R3 4.41657 -0.00002 0.00000 -0.00022 -0.00022 4.41635 R4 4.57850 0.00008 0.00000 0.00425 0.00425 4.58275 R5 4.12325 -0.00005 0.00000 -0.00031 -0.00031 4.12294 R6 4.87540 0.00011 0.00000 0.00476 0.00476 4.88016 R7 4.56256 -0.00016 0.00000 -0.00597 -0.00597 4.55659 R8 4.11777 -0.00005 0.00000 -0.00027 -0.00027 4.11751 R9 4.11679 -0.00005 0.00000 -0.00031 -0.00031 4.11647 R10 6.53321 0.00000 0.00000 0.00028 0.00028 6.53349 A1 2.08437 0.00000 0.00000 0.00119 0.00119 2.08556 A2 2.03838 -0.00004 0.00000 -0.00222 -0.00222 2.03616 A3 1.93605 0.00000 0.00000 0.00150 0.00149 1.93755 A4 1.90924 -0.00002 0.00000 0.00068 0.00068 1.90992 A5 1.92835 -0.00003 0.00000 -0.00167 -0.00167 1.92668 A6 2.15951 0.00004 0.00000 0.00079 0.00078 2.16029 A7 1.90749 -0.00002 0.00000 -0.00195 -0.00195 1.90553 A8 2.06895 0.00004 0.00000 0.00196 0.00196 2.07091 A9 2.06342 0.00004 0.00000 -0.00034 -0.00034 2.06308 A10 1.92381 0.00004 0.00000 -0.00031 -0.00031 1.92350 A11 1.92820 0.00004 0.00000 -0.00059 -0.00059 1.92760 A12 1.91547 -0.00001 0.00000 0.00099 0.00099 1.91646 A13 1.91898 0.00003 0.00000 0.00171 0.00172 1.92070 A14 2.14945 -0.00008 0.00000 -0.00143 -0.00143 2.14802 D1 0.00135 -0.00001 0.00000 -0.00462 -0.00462 -0.00327 D2 3.08868 -0.00004 0.00000 -0.00080 -0.00081 3.08787 D3 -3.09575 0.00004 0.00000 0.00099 0.00099 -3.09476 D4 -0.00842 0.00002 0.00000 0.00480 0.00480 -0.00362 D5 -0.00789 -0.00002 0.00000 -0.00186 -0.00186 -0.00975 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006659 0.001800 NO RMS Displacement 0.003094 0.001200 NO Predicted change in Energy=-1.653876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-9-4\Freq\RB3LYP\LANL2DZ\Al2Br2Cl4\SCAN-USER-1\06-Mar-2 014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Al2Br2Cl4 frequency\\0,1\Al,0.1623500716,4.522456645,5.843417103 2\Al,2.720102877,7.0858294626,5.8236786069\Br,0.1404857524,7.12498127, 5.8373036159\Br,-0.6091844881,3.6859302404,7.8847962429\Cl,2.580335030 6,4.6756125169,5.8492337621\Cl,3.4944521057,7.7986993491,7.7316564401\ Cl,3.4824925352,7.7657960028,3.8995391738\Cl,-0.5087262544,3.787788243 2,3.901578055\\Version=ES64L-G09RevD.01\State=1-A\HF=-90.4677128\RMSD= 3.037e-09\RMSF=7.731e-05\ZeroPoint=0.0088884\Thermal=0.0221158\Dipole= -0.2617935,0.0050796,0.1928677\DipoleDeriv=1.6473353,0.4490621,-0.0702 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,0.03958232,0.09460959,0.00005570,-0.00007439,0.00639951,-0.00010968,0 .00085907,0.22922753,-0.01192436,0.00845108,0.00000406,-0.03766948,-0. 00084661,0.00021161,0.05997046,-0.00085465,-0.03415428,0.00003945,0.00 915944,-0.01226750,-0.00005787,-0.01394277,0.05623282,0.00010295,0.000 35859,-0.00666458,-0.00000019,-0.00002045,-0.00685880,-0.00015582,-0.0 0002016,0.01105685,-0.01716858,-0.01189982,0.03072982,-0.00041658,0.00 271373,-0.00002786,0.00124310,-0.00040278,0.00062341,0.01851393,-0.012 30060,-0.01932855,0.03382344,0.00262844,-0.00049504,0.00003417,-0.0027 9215,-0.00377941,0.00316465,0.01456343,0.02093614,0.02948580,0.0316148 9,-0.08855205,-0.00138659,-0.00117974,-0.00123823,0.00151139,0.0013125 1,-0.00029832,-0.03299234,-0.03586370,0.09321686,-0.04377660,-0.004343 50,-0.00017895,-0.01341791,0.00976061,-0.00013373,-0.00513242,0.012289 71,-0.00002961,-0.00369215,-0.00053880,0.00102985,0.06670446,0.0090562 4,-0.01302670,0.00007507,-0.00439746,-0.04503338,0.00042520,0.01256366 ,-0.00524142,-0.00001191,-0.00348197,0.00122478,0.00161320,-0.00921748 ,0.06830054,0.00017903,0.00014837,-0.00812446,-0.00001633,0.00025498,- 0.00834744,-0.00011242,0.00008142,0.00335390,0.00334732,0.00083065,-0. 00010722,0.00028478,-0.00054547,0.01321386,-0.00057830,0.00288593,0.00 008853,-0.02303169,-0.01480437,-0.04075932,-0.00402725,-0.00300001,-0. 00338487,0.00000205,-0.00042820,0.00021483,0.00151444,-0.00048572,-0.0 0085907,0.02449789,0.00301435,-0.00053008,0.00014958,-0.01436501,-0.02 037345,-0.03702715,-0.00032991,0.00152670,-0.00063566,-0.00038184,0.00 000812,0.00014393,-0.00377448,-0.00391268,-0.00355574,0.01700692,0.021 56161,0.00113225,0.00130858,-0.00127880,-0.03789074,-0.03522855,-0.107 93421,-0.00127778,-0.00156865,-0.00015413,-0.00014509,-0.00020600,0.00 054906,-0.00167553,-0.00096804,0.00005778,0.04253803,0.03908927,0.1124 9417,-0.00056181,0.00287858,-0.00021136,-0.02255510,-0.01392543,0.0405 5797,-0.00395520,-0.00288719,0.00347977,0.00002665,-0.00044451,0.00028 050,0.00154314,-0.00045401,0.00086187,0.00156950,-0.00073022,-0.002449 13,0.02392611,0.00299555,-0.00052933,-0.00024581,-0.01352706,-0.019167 65,0.03566594,-0.00029033,0.00156996,0.00061356,-0.00041056,0.00003524 ,0.00024181,-0.00368164,-0.00380849,0.00366242,-0.00070137,0.00166739, -0.00215853,0.01604819,0.02022437,-0.00111742,-0.00126747,-0.00125494, 0.03771104,0.03389134,-0.10987308,0.00127558,0.00153512,-0.00022884,0. 00019442,0.00021883,0.00000628,0.00170856,0.00101581,-0.00004049,0.002 42741,0.00206922,-0.00376166,-0.04232744,-0.03766022,0.11454951,-0.018 39942,-0.01258101,-0.03466906,-0.00053865,0.00298367,0.00020530,0.0014 9515,-0.00036176,-0.00063563,0.00149158,-0.00068761,0.00185656,-0.0037 4295,-0.00358324,-0.00368518,0.00005337,-0.00043982,-0.00023202,0.0000 0670,-0.00043279,0.00012785,0.01963422,-0.01299271,-0.02089480,-0.0385 2999,0.00285633,-0.00059142,0.00017504,-0.00281297,-0.00388685,-0.0034 4863,-0.00070020,0.00139871,0.00211710,-0.00049442,0.00149735,-0.00087 664,-0.00047318,0.00005241,-0.00026807,-0.00048541,0.00000851,0.000197 36,0.01510256,0.02241609,-0.03361993,-0.03642177,-0.11009961,0.0012371 4,0.00106827,-0.00137528,-0.00145661,-0.00132181,-0.00020608,-0.001729 67,-0.00200205,-0.00357638,-0.00100537,-0.00160386,-0.00000594,-0.0002 6555,-0.00023344,0.00002779,-0.00019218,-0.00011916,0.00060322,0.03703 218,0.04063382,0.11463227\\0.00011821,-0.00012995,0.00002250,-0.000044 19,0.00018865,0.00002535,0.00011370,0.00012005,-0.00000190,-0.00003051 ,-0.00000121,0.00001215,-0.00008971,-0.00015978,-0.00001415,-0.0000158 1,0.00000975,0.00005722,-0.00000955,-0.00000319,-0.00006597,-0.0000421 5,-0.00002432,-0.00003520\\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 1 minutes 55.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 20:26:46 2014.