Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86356/Gau-4472.inp" -scrdir="/home/scan-user-1/run/86356/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4473. 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 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341752.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Al2Cl4Br2_3_321G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.96804 2.82567 0.00005 Cl 1.87069 -0.75848 -0.00003 Cl -0.19477 2.98038 0.00001 Cl 0.01331 -1.17071 0.00001 Al -0.76894 0.73803 0. Al 0.76812 0.95789 0. Cl -1.9796 2.62268 0. Br -2.06074 -1.27278 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.22 estimate D2E/DX2 ! ! R2 R(2,6) 2.04 estimate D2E/DX2 ! ! R3 R(3,5) 2.3147 estimate D2E/DX2 ! ! R4 R(3,6) 2.24 estimate D2E/DX2 ! ! R5 R(4,5) 2.0628 estimate D2E/DX2 ! ! R6 R(4,6) 2.2585 estimate D2E/DX2 ! ! R7 R(5,7) 2.24 estimate D2E/DX2 ! ! R8 R(5,8) 2.39 estimate D2E/DX2 ! ! A1 A(5,3,6) 39.8212 estimate D2E/DX2 ! ! A2 A(5,4,6) 41.8098 estimate D2E/DX2 ! ! A3 A(3,5,4) 143.3526 estimate D2E/DX2 ! ! A4 A(3,5,7) 47.0783 estimate D2E/DX2 ! ! A5 A(3,5,8) 161.6444 estimate D2E/DX2 ! ! A6 A(4,5,8) 55.003 estimate D2E/DX2 ! ! A7 A(7,5,8) 114.5661 estimate D2E/DX2 ! ! A8 A(1,6,2) 114.5661 estimate D2E/DX2 ! ! A9 A(1,6,3) 58.1768 estimate D2E/DX2 ! ! A10 A(2,6,4) 52.2407 estimate D2E/DX2 ! ! A11 A(3,6,4) 135.0164 estimate D2E/DX2 ! ! A12 L(4,5,7,3,-1) 190.431 estimate D2E/DX2 ! ! A13 L(1,6,4,3,-1) 193.1932 estimate D2E/DX2 ! ! A14 L(2,6,3,4,-1) 187.2572 estimate D2E/DX2 ! ! A15 L(4,5,7,3,-2) 180.0003 estimate D2E/DX2 ! ! A16 L(1,6,4,3,-2) 180.0018 estimate D2E/DX2 ! ! A17 L(2,6,3,4,-2) 180.001 estimate D2E/DX2 ! ! D1 D(6,3,5,4) 0.0005 estimate D2E/DX2 ! ! D2 D(6,3,5,7) -179.9998 estimate D2E/DX2 ! ! D3 D(6,3,5,8) -179.9967 estimate D2E/DX2 ! ! D4 D(5,3,6,1) -179.9985 estimate D2E/DX2 ! ! D5 D(5,3,6,4) -0.0004 estimate D2E/DX2 ! ! D6 D(6,4,5,3) -0.0005 estimate D2E/DX2 ! ! D7 D(6,4,5,8) 179.9985 estimate D2E/DX2 ! ! D8 D(5,4,6,2) -179.9986 estimate D2E/DX2 ! ! D9 D(5,4,6,3) 0.0004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.968040 2.825672 0.000053 2 17 0 1.870688 -0.758481 -0.000034 3 17 0 -0.194770 2.980379 0.000006 4 17 0 0.013306 -1.170707 0.000006 5 13 0 -0.768939 0.738029 0.000001 6 13 0 0.768120 0.957894 0.000001 7 17 0 -1.979602 2.622676 0.000001 8 35 0 -2.060744 -1.272777 -0.000047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.585475 0.000000 3 Cl 2.168336 4.271439 0.000000 4 Cl 4.448823 1.902576 4.156297 0.000000 5 Al 3.442282 3.034332 2.314693 2.062809 0.000000 6 Al 2.220000 2.040000 2.240000 2.258470 1.552704 7 Cl 3.952857 5.124154 1.820323 4.285025 2.240000 8 Br 5.747032 3.964929 4.644480 2.076561 2.390000 6 7 8 6 Al 0.000000 7 Cl 3.212705 0.000000 8 Br 3.602550 3.896298 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8151164 0.3417744 0.2408057 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1977.6844795299 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. Warning! Cl atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 7.94D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7436.83323791 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.9981 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.58437-479.55779-100.93244-100.91707-100.87084 Alpha occ. eigenvalues -- -100.86525 -62.14088 -62.11459 -55.74383 -55.74164 Alpha occ. eigenvalues -- -55.73998 -55.71672 -55.71574 -55.71402 -55.66794 Alpha occ. eigenvalues -- -55.66631 -9.51964 -9.50206 -9.45454 -9.44946 Alpha occ. eigenvalues -- -8.66145 -8.63562 -7.29540 -7.27863 -7.27815 Alpha occ. eigenvalues -- -7.27165 -7.26019 -7.25481 -7.22451 -7.21723 Alpha occ. eigenvalues -- -7.21544 -7.21163 -7.21053 -7.20593 -6.45403 Alpha occ. eigenvalues -- -6.44429 -6.43817 -6.42513 -6.42058 -6.41365 Alpha occ. eigenvalues -- -4.19260 -4.17094 -2.77118 -2.73627 -2.72580 Alpha occ. eigenvalues -- -2.71406 -2.70965 -2.70460 -2.54873 -2.54495 Alpha occ. eigenvalues -- -2.53972 -2.53226 -2.53207 -2.52037 -2.51865 Alpha occ. eigenvalues -- -2.51245 -2.50901 -2.50872 -1.10154 -1.09747 Alpha occ. eigenvalues -- -0.93871 -0.90082 -0.77964 -0.76075 -0.61697 Alpha occ. eigenvalues -- -0.57894 -0.56836 -0.55145 -0.51769 -0.50123 Alpha occ. eigenvalues -- -0.45846 -0.41599 -0.38522 -0.36761 -0.36424 Alpha occ. eigenvalues -- -0.33446 -0.31355 -0.30924 -0.29820 -0.29680 Alpha occ. eigenvalues -- -0.26766 -0.18198 Alpha virt. eigenvalues -- -0.07374 -0.04889 -0.02505 0.03328 0.03750 Alpha virt. eigenvalues -- 0.05162 0.11865 0.12934 0.14226 0.14784 Alpha virt. eigenvalues -- 0.15347 0.18645 0.23862 0.26305 0.26386 Alpha virt. eigenvalues -- 0.45320 0.48227 0.48760 0.50286 0.53520 Alpha virt. eigenvalues -- 0.54818 0.55965 0.56290 0.57184 0.57246 Alpha virt. eigenvalues -- 0.63123 0.63499 0.64100 0.65370 0.65993 Alpha virt. eigenvalues -- 0.68820 0.69156 0.73716 0.77531 0.81629 Alpha virt. eigenvalues -- 0.83640 0.89390 0.92172 0.99521 1.04958 Alpha virt. eigenvalues -- 24.88986 25.58459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 35.294416 -0.021780 -0.341940 0.005143 -0.151288 0.248776 2 Cl -0.021780 17.871273 0.010237 -0.716947 0.099882 -0.247886 3 Cl -0.341940 0.010237 18.787211 0.017637 -0.041691 -0.600965 4 Cl 0.005143 -0.716947 0.017637 18.879339 -0.610958 -0.171146 5 Al -0.151288 0.099882 -0.041691 -0.610958 13.392653 0.276256 6 Al 0.248776 -0.247886 -0.600965 -0.171146 0.276256 13.318745 7 Cl 0.054036 -0.000721 -0.794371 0.008745 -0.265302 0.137310 8 Br -0.000019 0.051973 0.002376 -0.365211 0.166922 -0.112277 7 8 1 Br 0.054036 -0.000019 2 Cl -0.000721 0.051973 3 Cl -0.794371 0.002376 4 Cl 0.008745 -0.365211 5 Al -0.265302 0.166922 6 Al 0.137310 -0.112277 7 Cl 17.921820 -0.011752 8 Br -0.011752 35.284463 Mulliken charges: 1 1 Br -0.087344 2 Cl -0.046032 3 Cl -0.038495 4 Cl -0.046602 5 Al 0.133525 6 Al 0.151187 7 Cl -0.049765 8 Br -0.016476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.087344 2 Cl -0.046032 3 Cl -0.038495 4 Cl -0.046602 5 Al 0.133525 6 Al 0.151187 7 Cl -0.049765 8 Br -0.016476 Electronic spatial extent (au): = 4120.8865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6349 Y= -0.7183 Z= 0.0000 Tot= 0.9586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.1295 YY= -110.9954 ZZ= -116.1843 XY= -1.4725 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6931 YY= 3.4410 ZZ= -1.7479 XY= -1.4725 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.3025 YYY= -286.7488 ZZZ= 0.0003 XYY= 0.6622 XXY= -103.1069 XXZ= -0.0001 XZZ= 6.3639 YZZ= -99.9039 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1683.9869 YYYY= -2593.1705 ZZZZ= -166.9917 XXXY= -170.5866 XXXZ= -0.0075 YYYX= -190.6260 YYYZ= -0.0125 ZZZX= -0.0085 ZZZY= -0.0131 XXYY= -756.0023 XXZZ= -311.7446 YYZZ= -466.7366 XXYZ= -0.0044 YYXZ= -0.0030 ZZXY= -60.8078 N-N= 1.977684479530D+03 E-N=-2.173755389682D+04 KE= 7.450782052864D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.198476293 0.040232584 0.000003421 2 17 0.331860054 -0.021666989 -0.000004061 3 17 0.156335303 0.220126580 0.000000219 4 17 -0.052262053 -0.271320358 0.000005824 5 13 -0.632119338 -0.050409924 -0.000000062 6 13 0.574472095 0.139090214 -0.000000159 7 17 -0.360135446 -0.028702437 -0.000002329 8 35 -0.216626909 -0.027349670 -0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.632119338 RMS 0.226433529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.795871939 RMS 0.364846407 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00503 0.00579 0.00777 0.00779 0.01350 Eigenvalues --- 0.08882 0.12887 0.13003 0.13325 0.14383 Eigenvalues --- 0.15168 0.16811 0.17088 0.21871 0.25000 Eigenvalues --- 0.25000 0.27253 0.30384 RFO step: Lambda=-2.01107730D+00 EMin= 5.03205735D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.12921316 RMS(Int)= 0.00222724 Iteration 2 RMS(Cart)= 0.00199903 RMS(Int)= 0.00021732 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00021732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19519 0.14113 0.00000 0.02092 0.02092 4.21611 R2 3.85504 0.19759 0.00000 0.02708 0.02708 3.88213 R3 4.37414 0.32281 0.00000 0.04759 0.04808 4.42221 R4 4.23299 0.25293 0.00000 0.03677 0.03631 4.26930 R5 3.89814 0.27466 0.00000 0.03801 0.03847 3.93662 R6 4.26789 0.40419 0.00000 0.05899 0.05852 4.32641 R7 4.23299 0.17049 0.00000 0.02479 0.02479 4.25778 R8 4.51645 0.14010 0.00000 0.02117 0.02117 4.53762 A1 0.69501 0.68734 0.00000 0.09668 0.09675 0.79176 A2 0.72972 0.72003 0.00000 0.10137 0.10134 0.83106 A3 2.50198 -0.76956 0.00000 -0.10775 -0.10735 2.39462 A4 0.82167 0.79587 0.00000 0.11173 0.11153 0.93320 A5 2.82123 0.26971 0.00000 0.03778 0.03758 2.85881 A6 0.95998 0.49985 0.00000 0.06997 0.06977 1.02975 A7 1.99956 -0.52616 0.00000 -0.07395 -0.07395 1.92561 A8 1.99956 -0.41013 0.00000 -0.05665 -0.05665 1.94290 A9 1.01538 0.41846 0.00000 0.05782 0.05805 1.07342 A10 0.91177 0.62949 0.00000 0.08912 0.08935 1.00112 A11 2.35648 -0.63781 0.00000 -0.09029 -0.09074 2.26574 A12 3.32365 0.02631 0.00000 0.00398 0.00417 3.32782 A13 3.37186 -0.21935 0.00000 -0.03247 -0.03269 3.33916 A14 3.26825 -0.00832 0.00000 -0.00117 -0.00139 3.26686 A15 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A16 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 A17 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14154 0.00001 0.00000 0.00000 0.00000 -3.14153 D4 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 3.14157 0.00002 0.00000 0.00000 0.00000 3.14157 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.795872 0.000450 NO RMS Force 0.364846 0.000300 NO Maximum Displacement 0.399480 0.001800 NO RMS Displacement 0.130146 0.001200 NO Predicted change in Energy=-6.273752D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.129262 2.813672 0.000057 2 17 0 2.053350 -0.725397 -0.000035 3 17 0 -0.161735 2.966129 0.000005 4 17 0 0.002014 -1.150049 0.000007 5 13 0 -0.877757 0.738228 -0.000001 6 13 0 0.883123 0.963049 0.000001 7 17 0 -2.190998 2.569062 -0.000002 8 35 0 -2.221160 -1.252009 -0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.539882 0.000000 3 Cl 2.296064 4.305108 0.000000 4 Cl 4.498473 2.094829 4.119433 0.000000 5 Al 3.653714 3.276215 2.340134 2.083168 0.000000 6 Al 2.231068 2.054332 2.259215 2.289440 1.775174 7 Cl 4.327179 5.372889 2.067745 4.317532 2.253120 8 Br 5.954488 4.306827 4.694030 2.225512 2.401203 6 7 8 6 Al 0.000000 7 Cl 3.468356 0.000000 8 Br 3.813536 3.821190 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7484972 0.3220185 0.2251531 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1900.0736147361 Hartrees. Warning! Cl atom 2 may be hypervalent but has no d functions. Warning! Cl atom 3 may be hypervalent but has no d functions. Warning! Cl atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 1.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.020949 0.000479 0.000001 Rot= 0.999979 0.000000 0.000000 0.006507 Ang= -0.75 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7437.27931243 A.U. after 26 cycles NFock= 26 Conv=0.67D-09 -V/T= 1.9986 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.109778565 0.047090251 0.000001962 2 17 0.176038912 -0.046618844 -0.000001639 3 17 0.035515956 0.185708976 0.000000888 4 17 -0.011330893 -0.246696646 0.000001453 5 13 -0.319510941 0.003302112 -0.000000237 6 13 0.262342267 0.076940224 -0.000000188 7 17 -0.144018493 0.001915215 -0.000001426 8 35 -0.108815372 -0.021641288 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.319510941 RMS 0.121460591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.325790357 RMS 0.167094258 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.46D-01 DEPred=-6.27D-01 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 7.11D-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)= 0.25030316 RMS(Int)= 0.00981024 Iteration 2 RMS(Cart)= 0.01326318 RMS(Int)= 0.00114168 Iteration 3 RMS(Cart)= 0.00010358 RMS(Int)= 0.00113984 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00113984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21611 0.10037 0.04183 0.00000 0.04183 4.25794 R2 3.88213 0.13860 0.05417 0.00000 0.05417 3.93629 R3 4.42221 0.19149 0.09615 0.00000 0.09838 4.52059 R4 4.26930 0.17810 0.07262 0.00000 0.07056 4.33986 R5 3.93662 0.21039 0.07695 0.00000 0.07904 4.01565 R6 4.32641 0.25724 0.11705 0.00000 0.11490 4.44132 R7 4.25778 0.08550 0.04959 0.00000 0.04959 4.30737 R8 4.53762 0.07881 0.04234 0.00000 0.04234 4.57996 A1 0.79176 0.30067 0.19350 0.00000 0.19386 0.98562 A2 0.83106 0.30794 0.20269 0.00000 0.20254 1.03360 A3 2.39462 -0.32579 -0.21471 0.00000 -0.21227 2.18235 A4 0.93320 0.30363 0.22305 0.00000 0.22184 1.15504 A5 2.85881 0.09166 0.07516 0.00000 0.07394 2.93275 A6 1.02975 0.23413 0.13954 0.00000 0.13833 1.16808 A7 1.92561 -0.21196 -0.14789 0.00000 -0.14789 1.77772 A8 1.94290 -0.18291 -0.11330 0.00000 -0.11330 1.82960 A9 1.07342 0.18652 0.11609 0.00000 0.11742 1.19084 A10 1.00112 0.27921 0.17869 0.00000 0.18002 1.18114 A11 2.26574 -0.28282 -0.18148 0.00000 -0.18413 2.08161 A12 3.32782 -0.02216 0.00835 0.00000 0.00957 3.33739 A13 3.33916 -0.09630 -0.06539 0.00000 -0.06671 3.27245 A14 3.26686 -0.00361 -0.00279 0.00000 -0.00411 3.26275 A15 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A16 3.14162 0.00000 0.00000 0.00000 0.00000 3.14163 A17 3.14161 0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D4 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 3.14157 0.00001 0.00001 0.00000 0.00000 3.14157 D8 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.325790 0.000450 NO RMS Force 0.167094 0.000300 NO Maximum Displacement 0.787844 0.001800 NO RMS Displacement 0.260103 0.001200 NO Predicted change in Energy=-1.241937D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.449070 2.783499 0.000063 2 17 0 2.418296 -0.654111 -0.000035 3 17 0 -0.099304 2.919689 0.000004 4 17 0 -0.021796 -1.088971 0.000007 5 13 0 -1.095520 0.744799 -0.000004 6 13 0 1.112982 0.969167 0.000002 7 17 0 -2.607907 2.450136 -0.000007 8 35 0 -2.539722 -1.201521 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.437748 0.000000 3 Cl 2.552010 4.371539 0.000000 4 Cl 4.593604 2.478538 4.009409 0.000000 5 Al 4.089060 3.782043 2.392194 2.124993 0.000000 6 Al 2.253205 2.082997 2.296557 2.350245 2.219870 7 Cl 5.067952 5.907543 2.552170 4.383291 2.279361 8 Br 6.385015 4.988146 4.789573 2.520440 2.423609 6 7 8 6 Al 0.000000 7 Cl 4.004783 0.000000 8 Br 4.249015 3.652294 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6910617 0.2751911 0.1968160 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1776.9064950943 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.038645 0.001826 0.000002 Rot= 0.999928 0.000000 0.000000 0.011964 Ang= -1.37 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7437.73053323 A.U. after 23 cycles NFock= 23 Conv=0.55D-08 -V/T= 1.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.090369385 0.022754553 0.000002756 2 17 0.106341157 -0.020039971 -0.000002451 3 17 -0.015249259 0.089452564 -0.000001150 4 17 0.004863723 -0.119715154 0.000003995 5 13 -0.129486651 0.020941709 -0.000001448 6 13 0.073359794 0.030717911 -0.000000112 7 17 -0.051763424 -0.021334547 -0.000000125 8 35 -0.078434725 -0.002777065 -0.000001463 ------------------------------------------------------------------- Cartesian Forces: Max 0.129486651 RMS 0.056202403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143157193 RMS 0.082935352 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00332 0.00554 0.00776 0.00779 0.01350 Eigenvalues --- 0.08907 0.12880 0.13044 0.13579 0.14282 Eigenvalues --- 0.15704 0.16897 0.17070 0.20701 0.24584 Eigenvalues --- 0.27337 0.30309 0.89632 RFO step: Lambda=-1.17094232D-01 EMin= 3.32271811D-03 Quartic linear search produced a step of 0.46244. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.814 Iteration 1 RMS(Cart)= 0.20172167 RMS(Int)= 0.01327806 Iteration 2 RMS(Cart)= 0.02406284 RMS(Int)= 0.00027711 Iteration 3 RMS(Cart)= 0.00026767 RMS(Int)= 0.00008136 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25794 0.07190 0.01934 0.14676 0.16610 4.42404 R2 3.93629 0.08227 0.02505 0.07603 0.10108 4.03737 R3 4.52059 0.09036 0.04549 0.05047 0.09612 4.61671 R4 4.33986 0.10199 0.03263 0.10911 0.14163 4.48149 R5 4.01565 0.11376 0.03655 0.10086 0.13753 4.15318 R6 4.44132 0.13443 0.05314 0.10198 0.15497 4.59629 R7 4.30737 0.01840 0.02293 -0.08092 -0.05799 4.24938 R8 4.57996 0.04896 0.01958 0.08154 0.10112 4.68108 A1 0.98562 0.13014 0.08965 -0.03603 0.05376 1.03938 A2 1.03360 0.12982 0.09366 -0.04570 0.04784 1.08144 A3 2.18235 -0.13238 -0.09816 0.05501 -0.04299 2.13936 A4 1.15504 0.11641 0.10259 -0.10373 -0.00123 1.15381 A5 2.93275 -0.01077 0.03419 -0.18399 -0.14987 2.78288 A6 1.16808 0.14316 0.06397 0.12897 0.19286 1.36094 A7 1.77772 -0.12718 -0.06839 -0.08025 -0.14865 1.62907 A8 1.82960 -0.13230 -0.05240 -0.19740 -0.24979 1.57981 A9 1.19084 0.12393 0.05430 0.16147 0.21586 1.40670 A10 1.18114 0.13595 0.08325 0.00920 0.09254 1.27368 A11 2.08161 -0.12758 -0.08515 0.02672 -0.05861 2.02300 A12 3.33739 -0.01598 0.00442 -0.04872 -0.04421 3.29318 A13 3.27245 -0.00365 -0.03085 0.18819 0.15725 3.42970 A14 3.26275 0.00837 -0.00190 0.03592 0.03393 3.29668 A15 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 A16 3.14163 0.00000 0.00000 0.00002 0.00002 3.14165 A17 3.14161 0.00000 0.00000 0.00003 0.00003 3.14164 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14153 0.00000 0.00000 -0.00001 0.00000 -3.14154 D4 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D8 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14153 D9 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.143157 0.000450 NO RMS Force 0.082935 0.000300 NO Maximum Displacement 0.697303 0.001800 NO RMS Displacement 0.218405 0.001200 NO Predicted change in Energy=-1.763138D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.799216 2.699786 0.000095 2 17 0 2.688337 -0.481904 -0.000071 3 17 0 -0.240364 2.927352 -0.000019 4 17 0 0.040446 -1.134886 0.000045 5 13 0 -1.198827 0.680160 -0.000004 6 13 0 1.168701 1.019851 0.000005 7 17 0 -2.732690 2.324483 -0.000018 8 35 0 -2.908719 -1.112157 -0.000045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.183622 0.000000 3 Cl 3.048087 4.494477 0.000000 4 Cl 4.723931 2.727218 4.071932 0.000000 5 Al 4.479201 4.057147 2.443056 2.197769 0.000000 6 Al 2.341103 2.136484 2.371502 2.432252 2.391773 7 Cl 5.544623 6.104371 2.564204 4.433679 2.248673 8 Br 6.863777 5.632429 4.841255 2.949252 2.477121 6 7 8 6 Al 0.000000 7 Cl 4.113747 0.000000 8 Br 4.601175 3.441145 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7115171 0.2330439 0.1755469 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1692.1244533065 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.045508 -0.000173 0.000003 Rot= 0.999907 -0.000001 0.000000 0.013631 Ang= -1.56 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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) = -7437.88131565 A.U. after 23 cycles NFock= 23 Conv=0.45D-08 -V/T= 1.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.016752919 0.014332466 0.000002646 2 17 0.053335037 -0.018920896 -0.000004854 3 17 0.059287938 0.020170893 -0.000001636 4 17 -0.008770916 -0.031941064 0.000005115 5 13 -0.126761033 -0.005212567 -0.000001774 6 13 0.084685657 0.035508716 0.000000814 7 17 -0.064688576 -0.022469315 0.000000650 8 35 -0.013841026 0.008531767 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.126761033 RMS 0.039890317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153285579 RMS 0.058584940 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.51D-01 DEPred=-1.76D-01 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 8.4853D-01 1.8031D+00 Trust test= 8.55D-01 RLast= 6.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.00567 0.00776 0.00779 0.01315 Eigenvalues --- 0.08987 0.13000 0.13069 0.13728 0.14532 Eigenvalues --- 0.15896 0.16914 0.17040 0.22933 0.27290 Eigenvalues --- 0.29907 0.45244 0.56819 RFO step: Lambda=-1.86141545D-01 EMin= 4.80008581D-03 Quartic linear search produced a step of 1.03110. Iteration 1 RMS(Cart)= 0.30135989 RMS(Int)= 0.03885055 Iteration 2 RMS(Cart)= 0.08927626 RMS(Int)= 0.00366670 Iteration 3 RMS(Cart)= 0.00306029 RMS(Int)= 0.00192224 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00192224 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00192224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42404 0.02196 0.17127 0.03718 0.20845 4.63250 R2 4.03737 0.05122 0.10422 0.09426 0.19848 4.23585 R3 4.61671 0.07542 0.09911 0.13532 0.23746 4.85417 R4 4.48149 0.02753 0.14603 -0.04660 0.09660 4.57809 R5 4.15318 0.05764 0.14180 0.03867 0.18330 4.33648 R6 4.59629 0.06167 0.15979 0.01923 0.17607 4.77236 R7 4.24938 0.02768 -0.05980 -0.01462 -0.07442 4.17496 R8 4.68108 0.00339 0.10427 -0.09221 0.01205 4.69313 A1 1.03938 0.10694 0.05543 0.11816 0.17384 1.21322 A2 1.08144 0.11071 0.04932 0.13041 0.17966 1.26109 A3 2.13936 -0.12539 -0.04432 -0.17200 -0.21162 1.92774 A4 1.15381 0.15329 -0.00126 0.34537 0.34175 1.49556 A5 2.78288 0.06815 -0.15453 0.13762 -0.01927 2.76361 A6 1.36094 0.05724 0.19886 0.03439 0.23089 1.59183 A7 1.62907 -0.08513 -0.15327 -0.20775 -0.36102 1.26805 A8 1.57981 -0.02650 -0.25756 0.01424 -0.24332 1.33648 A9 1.40670 0.03729 0.22257 0.01319 0.23820 1.64490 A10 1.27368 0.08148 0.09542 0.04914 0.14699 1.42067 A11 2.02300 -0.09226 -0.06043 -0.07657 -0.14187 1.88113 A12 3.29318 0.02790 -0.04559 0.17337 0.13013 3.42330 A13 3.42970 -0.05497 0.16214 -0.06338 0.09633 3.52603 A14 3.29668 -0.01078 0.03499 -0.02743 0.00512 3.30180 A15 3.14161 0.00000 0.00001 0.00003 0.00004 3.14165 A16 3.14165 0.00000 0.00002 0.00006 0.00009 3.14173 A17 3.14164 0.00001 0.00003 0.00007 0.00010 3.14174 D1 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 D2 3.14159 0.00000 -0.00001 -0.00002 -0.00003 3.14156 D3 -3.14154 0.00000 0.00000 0.00002 0.00002 -3.14152 D4 -3.14155 0.00000 0.00002 0.00006 0.00007 -3.14148 D5 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 D6 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 D7 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D8 -3.14153 0.00001 0.00003 0.00008 0.00012 -3.14142 D9 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.153286 0.000450 NO RMS Force 0.058585 0.000300 NO Maximum Displacement 1.049036 0.001800 NO RMS Displacement 0.378685 0.001200 NO Predicted change in Energy=-1.221089D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.351368 2.564980 0.000241 2 17 0 3.096331 -0.336267 -0.000224 3 17 0 -0.200514 2.941825 -0.000117 4 17 0 0.062672 -1.047448 0.000163 5 13 0 -1.436431 0.689979 -0.000016 6 13 0 1.380952 1.106597 0.000008 7 17 0 -3.287816 1.895526 -0.000038 8 35 0 -3.350462 -0.892506 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 2.912436 0.000000 3 Cl 3.571818 4.649203 0.000000 4 Cl 4.885198 3.115906 3.997946 0.000000 5 Al 5.141853 4.647485 2.568716 2.294768 0.000000 6 Al 2.451412 2.241514 2.422622 2.525426 2.848020 7 Cl 6.672851 6.763005 3.259781 4.459470 2.209292 8 Br 7.541136 6.470745 4.962284 3.416649 2.483500 6 7 8 6 Al 0.000000 7 Cl 4.734955 0.000000 8 Br 5.136408 2.788736 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.8174663 0.1794638 0.1471574 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1601.3939148913 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.034771 0.010692 0.000022 Rot= 0.999833 -0.000004 0.000002 0.018290 Ang= -2.10 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. 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. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -7437.96629867 A.U. after 32 cycles NFock= 32 Conv=0.19D-08 -V/T= 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.018121381 0.034049835 0.000009178 2 17 -0.007115683 -0.039495993 -0.000011874 3 17 0.005119862 -0.035005727 -0.000000997 4 17 0.002940938 0.022257481 0.000003358 5 13 -0.087727584 -0.014491732 -0.000000528 6 13 0.081154484 0.015488145 0.000001310 7 17 0.004980182 0.066544196 0.000000885 8 35 0.018769182 -0.049346205 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.087727584 RMS 0.033432977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119704914 RMS 0.041782703 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.50D-02 DEPred=-1.22D-01 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 1.4270D+00 2.7014D+00 Trust test= 6.96D-01 RLast= 9.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00571 0.00776 0.00779 0.01275 Eigenvalues --- 0.09124 0.11574 0.13029 0.13849 0.15667 Eigenvalues --- 0.16060 0.16976 0.18613 0.23526 0.27442 Eigenvalues --- 0.30165 0.48455 0.57455 RFO step: Lambda=-1.14402258D-01 EMin= 4.93227289D-03 Quartic linear search produced a step of -0.23648. Iteration 1 RMS(Cart)= 0.15375789 RMS(Int)= 0.01537479 Iteration 2 RMS(Cart)= 0.02525556 RMS(Int)= 0.00071915 Iteration 3 RMS(Cart)= 0.00046335 RMS(Int)= 0.00055073 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00055073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63250 0.00570 -0.04930 0.09324 0.04394 4.67644 R2 4.23585 0.01996 -0.04694 0.10966 0.06272 4.29857 R3 4.85417 -0.00084 -0.05616 0.06074 0.00396 4.85813 R4 4.57809 -0.00041 -0.02284 0.04857 0.02652 4.60461 R5 4.33648 0.01431 -0.04335 0.09444 0.05029 4.38678 R6 4.77236 0.01001 -0.04164 0.09541 0.05437 4.82673 R7 4.17496 0.03213 0.01760 0.04733 0.06493 4.23988 R8 4.69313 0.01699 -0.00285 0.08258 0.07973 4.77286 A1 1.21322 0.05100 -0.04111 0.18685 0.14634 1.35956 A2 1.26109 0.04982 -0.04249 0.18394 0.14082 1.40191 A3 1.92774 -0.05229 0.05005 -0.19219 -0.14350 1.78424 A4 1.49556 -0.03599 -0.08082 -0.03487 -0.11502 1.38055 A5 2.76361 0.08372 0.00456 0.11792 0.12315 2.88676 A6 1.59183 -0.03143 -0.05460 0.07427 0.02035 1.61218 A7 1.26805 0.11970 0.08537 0.15279 0.23816 1.50621 A8 1.33648 0.08105 0.05754 0.10891 0.16645 1.50294 A9 1.64490 -0.02369 -0.05633 0.03516 -0.02186 1.62303 A10 1.42067 -0.00883 -0.03476 0.03453 -0.00092 1.41975 A11 1.88113 -0.04853 0.03355 -0.17860 -0.14366 1.73747 A12 3.42330 -0.08828 -0.03077 -0.22706 -0.25851 3.16479 A13 3.52603 -0.07222 -0.02278 -0.14344 -0.16553 3.36050 A14 3.30180 -0.05736 -0.00121 -0.14407 -0.14459 3.15721 A15 3.14165 0.00000 -0.00001 0.00002 0.00001 3.14167 A16 3.14173 0.00002 -0.00002 0.00009 0.00007 3.14180 A17 3.14174 0.00002 -0.00002 0.00010 0.00007 3.14182 D1 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 3.14156 -0.00001 0.00001 -0.00003 -0.00002 3.14154 D3 -3.14152 0.00001 0.00000 0.00004 0.00004 -3.14148 D4 -3.14148 0.00002 -0.00002 0.00009 0.00007 -3.14141 D5 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D6 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D7 3.14155 0.00000 0.00000 -0.00001 0.00000 3.14155 D8 -3.14142 0.00002 -0.00003 0.00009 0.00007 -3.14135 D9 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.119705 0.000450 NO RMS Force 0.041783 0.000300 NO Maximum Displacement 0.518574 0.001800 NO RMS Displacement 0.165823 0.001200 NO Predicted change in Energy=-8.490103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.343941 2.772563 0.000368 2 17 0 3.169926 -0.468512 -0.000341 3 17 0 -0.218349 2.804887 -0.000169 4 17 0 0.060080 -0.996258 0.000189 5 13 0 -1.593632 0.632870 -0.000021 6 13 0 1.521259 1.098706 0.000003 7 17 0 -3.228063 2.169944 -0.000054 8 35 0 -3.439063 -1.091514 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.245743 0.000000 3 Cl 3.562436 4.711215 0.000000 4 Cl 4.998775 3.154308 3.811329 0.000000 5 Al 5.381255 4.889225 2.570810 2.321383 0.000000 6 Al 2.474665 2.274704 2.436655 2.554196 3.149531 7 Cl 6.599575 6.920673 3.075960 4.564725 2.243649 8 Br 7.806422 6.638287 5.055189 3.500439 2.525691 6 7 8 6 Al 0.000000 7 Cl 4.868635 0.000000 8 Br 5.422347 3.268276 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7332299 0.1718427 0.1392156 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1552.8177762873 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002985 0.005915 0.000032 Rot= 0.999977 -0.000001 0.000002 -0.006830 Ang= -0.78 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.05367251 A.U. after 17 cycles NFock= 17 Conv=0.15D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.020212489 0.000364947 0.000004272 2 17 -0.010402915 -0.005787176 -0.000006744 3 17 0.014609736 -0.037163530 -0.000001451 4 17 0.000318966 0.028361199 0.000002505 5 13 -0.075186404 -0.012012927 0.000000975 6 13 0.066056378 0.014597179 0.000001015 7 17 0.002559589 0.007437109 0.000000925 8 35 0.022257139 0.004203199 -0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.075186404 RMS 0.024064288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045302381 RMS 0.020598699 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.74D-02 DEPred=-8.49D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-01 DXNew= 2.4000D+00 1.7337D+00 Trust test= 1.03D+00 RLast= 5.78D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00555 0.00776 0.00779 0.01308 Eigenvalues --- 0.08772 0.11768 0.12735 0.14008 0.14164 Eigenvalues --- 0.16188 0.17051 0.19436 0.24203 0.26981 Eigenvalues --- 0.29346 0.39627 0.63902 RFO step: Lambda=-1.31219567D-01 EMin= 3.59906304D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18139976 RMS(Int)= 0.14615747 Iteration 2 RMS(Cart)= 0.15904849 RMS(Int)= 0.04109114 Iteration 3 RMS(Cart)= 0.06044545 RMS(Int)= 0.00353293 Iteration 4 RMS(Cart)= 0.00215594 RMS(Int)= 0.00291888 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00291888 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00291888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67644 -0.01464 0.08788 -0.09846 -0.01058 4.66586 R2 4.29857 -0.00356 0.12544 -0.01598 0.10946 4.40802 R3 4.85813 0.00211 0.00791 -0.03271 -0.02128 4.83684 R4 4.60461 -0.00730 0.05304 -0.02441 0.03154 4.63615 R5 4.38678 0.00647 0.10059 0.04157 0.13930 4.52608 R6 4.82673 0.00224 0.10874 0.01325 0.11844 4.94517 R7 4.23988 0.00323 0.12985 -0.12063 0.00922 4.24911 R8 4.77286 -0.01913 0.15946 -0.22291 -0.06345 4.70941 A1 1.35956 0.04267 0.29268 0.21357 0.51733 1.87689 A2 1.40191 0.04230 0.28164 0.20379 0.47437 1.87629 A3 1.78424 -0.04530 -0.28699 -0.21619 -0.50233 1.28191 A4 1.38055 0.01850 -0.23003 0.06794 -0.16252 1.21803 A5 2.88676 0.04057 0.24630 -0.01920 0.22668 3.11344 A6 1.61218 0.00473 0.04070 0.23538 0.27566 1.88784 A7 1.50621 0.02207 0.47633 -0.08713 0.38919 1.89541 A8 1.50294 0.02851 0.33290 0.00697 0.33988 1.84281 A9 1.62303 0.00147 -0.04373 0.13766 0.09437 1.71741 A10 1.41975 0.00969 -0.00185 0.05653 0.05512 1.47487 A11 1.73747 -0.03967 -0.28733 -0.20117 -0.48937 1.24809 A12 3.16479 -0.02680 -0.51702 -0.14825 -0.66485 2.49994 A13 3.36050 -0.03820 -0.33106 -0.06350 -0.39500 2.96550 A14 3.15721 -0.02998 -0.28917 -0.14464 -0.43425 2.72296 A15 3.14167 0.00000 0.00003 0.00003 0.00006 3.14173 A16 3.14180 0.00001 0.00013 0.00024 0.00038 3.14217 A17 3.14182 0.00001 0.00015 0.00025 0.00040 3.14221 D1 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 D2 3.14154 0.00000 -0.00004 -0.00005 -0.00009 3.14145 D3 -3.14148 0.00000 0.00007 0.00006 0.00014 -3.14135 D4 -3.14141 0.00001 0.00015 0.00026 0.00040 -3.14101 D5 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 D6 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 D7 3.14155 0.00000 0.00000 -0.00001 0.00004 3.14159 D8 -3.14135 0.00001 0.00013 0.00023 0.00037 -3.14098 D9 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.045302 0.000450 NO RMS Force 0.020599 0.000300 NO Maximum Displacement 1.006715 0.001800 NO RMS Displacement 0.382705 0.001200 NO Predicted change in Energy=-9.746776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.362670 3.172990 0.001011 2 17 0 3.402945 -0.652011 -0.000979 3 17 0 -0.253063 2.272157 -0.000369 4 17 0 0.068387 -0.675988 0.000314 5 13 0 -2.047261 0.446744 -0.000022 6 13 0 1.933506 1.159588 -0.000018 7 17 0 -3.007555 2.479901 -0.000233 8 35 0 -3.843530 -1.280694 0.000284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.825213 0.000000 3 Cl 3.726262 4.681576 0.000000 4 Cl 5.066255 3.334645 2.965618 0.000000 5 Al 6.058034 5.559857 2.559547 2.395098 0.000000 6 Al 2.469068 2.332626 2.453343 2.616870 4.044089 7 Cl 6.407819 7.134661 2.762315 4.406932 2.248531 8 Br 8.471400 7.273695 5.051158 3.958378 2.492112 6 7 8 6 Al 0.000000 7 Cl 5.114422 0.000000 8 Br 6.271293 3.852393 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6945242 0.1495434 0.1230488 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1490.4200000859 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.57D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.059046 0.050773 0.000143 Rot= 0.999983 -0.000015 0.000004 -0.005865 Ang= -0.67 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.10795742 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.015742553 -0.021596211 -0.000004960 2 17 -0.018422881 0.021413596 0.000006767 3 17 0.045428616 0.003403290 -0.000010657 4 17 -0.011647175 -0.014199235 0.000009636 5 13 -0.016033689 -0.007234794 0.000007065 6 13 0.017147184 0.008423349 -0.000005534 7 17 -0.027534118 -0.010789228 0.000002939 8 35 0.026804616 0.020579233 -0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.045428616 RMS 0.016602853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049625263 RMS 0.017418475 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.43D-02 DEPred=-9.75D-03 R= 5.57D+00 TightC=F SS= 1.41D+00 RLast= 1.50D+00 DXNew= 2.9157D+00 4.5049D+00 Trust test= 5.57D+00 RLast= 1.50D+00 DXMaxT set to 2.92D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00554 0.00776 0.00779 0.01388 Eigenvalues --- 0.08276 0.10137 0.12653 0.13956 0.14681 Eigenvalues --- 0.16558 0.17489 0.18475 0.23356 0.26582 Eigenvalues --- 0.28818 0.34508 0.63569 RFO step: Lambda=-1.85542661D-02 EMin= 2.31649209D-03 Quartic linear search produced a step of -0.24860. Iteration 1 RMS(Cart)= 0.13352412 RMS(Int)= 0.00658881 Iteration 2 RMS(Cart)= 0.00734847 RMS(Int)= 0.00065545 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00065518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66586 -0.02672 0.00263 -0.11628 -0.11365 4.55222 R2 4.40802 -0.02825 -0.02721 -0.06150 -0.08871 4.31931 R3 4.83684 0.02636 0.00529 0.06246 0.06688 4.90373 R4 4.63615 -0.01737 -0.00784 -0.03274 -0.04098 4.59517 R5 4.52608 -0.00523 -0.03463 -0.00379 -0.03803 4.48805 R6 4.94517 0.00185 -0.02944 0.03798 0.00941 4.95458 R7 4.24911 0.00199 -0.00229 0.00576 0.00347 4.25258 R8 4.70941 -0.03358 0.01577 -0.19150 -0.17572 4.53369 A1 1.87689 -0.00395 -0.12861 0.02600 -0.10498 1.77191 A2 1.87629 -0.00029 -0.11793 0.02478 -0.09081 1.78548 A3 1.28191 -0.00074 0.12488 -0.03001 0.09424 1.37615 A4 1.21803 0.04963 0.04040 0.04832 0.08904 1.30707 A5 3.11344 0.02271 -0.05635 0.07658 0.02055 3.13399 A6 1.88784 -0.02197 -0.06853 -0.04658 -0.11478 1.77305 A7 1.89541 -0.02692 -0.09675 0.02826 -0.06849 1.82691 A8 1.84281 0.00130 -0.08449 0.04146 -0.04303 1.79978 A9 1.71741 -0.00268 -0.02346 0.01866 -0.00513 1.71228 A10 1.47487 -0.00361 -0.01370 -0.03936 -0.05339 1.42148 A11 1.24809 0.00499 0.12166 -0.02077 0.10155 1.34964 A12 2.49994 0.04889 0.16528 0.01832 0.18328 2.68322 A13 2.96550 0.00231 0.09820 -0.00210 0.09642 3.06192 A14 2.72296 0.00138 0.10795 -0.06013 0.04816 2.77112 A15 3.14173 0.00000 -0.00002 0.00004 0.00003 3.14175 A16 3.14217 0.00001 -0.00009 0.00059 0.00049 3.14267 A17 3.14221 0.00001 -0.00010 0.00050 0.00040 3.14261 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 3.14145 0.00000 0.00002 -0.00004 -0.00002 3.14143 D3 -3.14135 0.00000 -0.00003 0.00008 0.00005 -3.14130 D4 -3.14101 0.00001 -0.00010 0.00058 0.00049 -3.14052 D5 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D6 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D7 3.14159 0.00001 -0.00001 0.00002 0.00000 3.14159 D8 -3.14098 0.00001 -0.00009 0.00050 0.00041 -3.14057 D9 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.049625 0.000450 NO RMS Force 0.017418 0.000300 NO Maximum Displacement 0.448993 0.001800 NO RMS Displacement 0.133071 0.001200 NO Predicted change in Energy=-1.794637D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.388664 3.035120 0.001704 2 17 0 3.267595 -0.640783 -0.001501 3 17 0 -0.215418 2.419901 -0.000791 4 17 0 0.057043 -0.729047 0.000657 5 13 0 -1.970185 0.508225 -0.000030 6 13 0 1.868346 1.166547 -0.000098 7 17 0 -3.174013 2.409527 -0.000616 8 35 0 -3.605933 -1.246804 0.000662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.677898 0.000000 3 Cl 3.656215 4.636720 0.000000 4 Cl 5.026795 3.211766 3.160714 0.000000 5 Al 5.924734 5.362329 2.594940 2.374973 0.000000 6 Al 2.408929 2.285682 2.431660 2.621850 3.894574 7 Cl 6.592428 7.127321 2.958613 4.504483 2.250366 8 Br 8.201175 6.900192 4.994029 3.699387 2.399124 6 7 8 6 Al 0.000000 7 Cl 5.193302 0.000000 8 Br 5.982641 3.681754 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7004840 0.1578616 0.1288287 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1515.1871178995 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.051840 -0.024950 0.000179 Rot= 1.000000 -0.000014 0.000002 0.000681 Ang= -0.08 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.12959059 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.012457770 -0.011974882 -0.000001611 2 17 -0.010637995 0.014228390 -0.000003418 3 17 0.025774155 -0.012750578 -0.000010142 4 17 -0.009573119 0.007038464 0.000010583 5 13 -0.016571082 -0.000410541 0.000008176 6 13 0.016737384 0.004131549 -0.000000733 7 17 -0.007343147 -0.010551195 0.000003807 8 35 0.014071574 0.010288793 -0.000006662 ------------------------------------------------------------------- Cartesian Forces: Max 0.025774155 RMS 0.010455011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026034704 RMS 0.009395482 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.16D-02 DEPred=-1.79D-02 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 4.9036D+00 1.2513D+00 Trust test= 1.21D+00 RLast= 4.17D-01 DXMaxT set to 2.92D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00554 0.00776 0.00779 0.01392 Eigenvalues --- 0.08139 0.10558 0.11747 0.14073 0.14655 Eigenvalues --- 0.16301 0.17337 0.19795 0.23359 0.24779 Eigenvalues --- 0.28269 0.33824 0.52430 RFO step: Lambda=-1.02014877D-02 EMin= 2.30111478D-03 Quartic linear search produced a step of 0.48514. Iteration 1 RMS(Cart)= 0.00782554 RMS(Int)= 0.54129991 Iteration 2 RMS(Cart)= 0.05606878 RMS(Int)= 0.53786496 Iteration 3 RMS(Cart)= 0.00118405 RMS(Int)= 0.50359309 Iteration 4 RMS(Cart)= 0.00110577 RMS(Int)= 0.46950198 Iteration 5 RMS(Cart)= 0.00136568 RMS(Int)= 0.43719331 Iteration 6 RMS(Cart)= 0.00132849 RMS(Int)= 0.41317958 Iteration 7 RMS(Cart)= 0.00053191 RMS(Int)= 0.40650593 Iteration 8 RMS(Cart)= 0.00030356 RMS(Int)= 0.40298229 Iteration 9 RMS(Cart)= 0.00026124 RMS(Int)= 0.39998652 Iteration 10 RMS(Cart)= 0.00024488 RMS(Int)= 0.39718418 Iteration 11 RMS(Cart)= 0.00023697 RMS(Int)= 0.39446610 Iteration 12 RMS(Cart)= 0.00023300 RMS(Int)= 0.39177723 Iteration 13 RMS(Cart)= 0.00023132 RMS(Int)= 0.38907787 Iteration 14 RMS(Cart)= 0.00023124 RMS(Int)= 0.38632674 Iteration 15 RMS(Cart)= 0.00023253 RMS(Int)= 0.38346316 Iteration 16 RMS(Cart)= 0.00023528 RMS(Int)= 0.38036419 Iteration 17 RMS(Cart)= 0.00024038 RMS(Int)= 0.37665378 Iteration 18 RMS(Cart)= 0.00025001 RMS(Int)= 0.36906283 Iteration 19 RMS(Cart)= 0.00028803 RMS(Int)= 0.17011619 Iteration 20 RMS(Cart)= 0.00194067 RMS(Int)= 0.36995002 Iteration 21 RMS(Cart)= 0.00039744 RMS(Int)= 0.36706494 Iteration 22 RMS(Cart)= 0.00039017 RMS(Int)= 0.36395383 Iteration 23 RMS(Cart)= 0.00038624 RMS(Int)= 0.36028406 Iteration 24 RMS(Cart)= 0.00038749 RMS(Int)= 0.35371125 Iteration 25 RMS(Cart)= 0.00041224 RMS(Int)= 0.18462285 Iteration 26 RMS(Cart)= 0.00184327 RMS(Int)= 0.35531592 Iteration 27 RMS(Cart)= 0.00049868 RMS(Int)= 0.35212077 Iteration 28 RMS(Cart)= 0.00048892 RMS(Int)= 0.34822708 Iteration 29 RMS(Cart)= 0.00048625 RMS(Int)= 0.33903563 Iteration 30 RMS(Cart)= 0.00052812 RMS(Int)= 0.20030857 Iteration 31 RMS(Cart)= 0.00173757 RMS(Int)= 0.33926021 Iteration 32 RMS(Cart)= 0.00060913 RMS(Int)= 0.33526727 Iteration 33 RMS(Cart)= 0.00060039 RMS(Int)= 0.32445284 Iteration 34 RMS(Cart)= 0.00065110 RMS(Int)= 0.21506273 Iteration 35 RMS(Cart)= 0.00162990 RMS(Int)= 0.32410102 Iteration 36 RMS(Cart)= 0.00072083 RMS(Int)= 0.31802372 Iteration 37 RMS(Cart)= 0.00072423 RMS(Int)= 0.21923026 Iteration 38 RMS(Cart)= 0.00158386 RMS(Int)= 0.32036049 Iteration 39 RMS(Cart)= 0.00076253 RMS(Int)= 0.31483756 Iteration 40 RMS(Cart)= 0.00075859 RMS(Int)= 0.22079445 Iteration 41 RMS(Cart)= 0.00156669 RMS(Int)= 0.31892014 Iteration 42 RMS(Cart)= 0.00077813 RMS(Int)= 0.31351770 Iteration 43 RMS(Cart)= 0.00077219 RMS(Int)= 0.22149258 Iteration 44 RMS(Cart)= 0.00155966 RMS(Int)= 0.31825230 Iteration 45 RMS(Cart)= 0.00078459 RMS(Int)= 0.31284208 Iteration 46 RMS(Cart)= 0.00077833 RMS(Int)= 0.22219810 Iteration 47 RMS(Cart)= 0.00155415 RMS(Int)= 0.31753809 Iteration 48 RMS(Cart)= 0.00079021 RMS(Int)= 0.31201895 Iteration 49 RMS(Cart)= 0.00078460 RMS(Int)= 0.22354796 Iteration 50 RMS(Cart)= 0.00154438 RMS(Int)= 0.31614143 Iteration 51 RMS(Cart)= 0.00080029 RMS(Int)= 0.31030393 Iteration 52 RMS(Cart)= 0.00079695 RMS(Int)= 0.22633155 Iteration 53 RMS(Cart)= 0.00152482 RMS(Int)= 0.31323057 Iteration 54 RMS(Cart)= 0.00082075 RMS(Int)= 0.30642946 Iteration 55 RMS(Cart)= 0.00082485 RMS(Int)= 0.23166859 Iteration 56 RMS(Cart)= 0.00148829 RMS(Int)= 0.30754717 Iteration 57 RMS(Cart)= 0.00085995 RMS(Int)= 0.29581575 Iteration 58 RMS(Cart)= 0.00090572 RMS(Int)= 0.24369012 Iteration 59 RMS(Cart)= 0.00140389 RMS(Int)= 0.29415270 Iteration 60 RMS(Cart)= 0.00095449 RMS(Int)= 0.23988160 Iteration 61 RMS(Cart)= 0.00140533 RMS(Int)= 0.29973496 Iteration 62 RMS(Cart)= 0.00093517 RMS(Int)= 0.28783707 Iteration 63 RMS(Cart)= 0.00097803 RMS(Int)= 0.25166296 Iteration 64 RMS(Cart)= 0.00133829 RMS(Int)= 0.28546300 Iteration 65 RMS(Cart)= 0.00102391 RMS(Int)= 0.25179518 Iteration 66 RMS(Cart)= 0.00131619 RMS(Int)= 0.28715315 Iteration 67 RMS(Cart)= 0.00102844 RMS(Int)= 0.24092278 Iteration 68 RMS(Cart)= 0.00138901 RMS(Int)= 0.29889787 Iteration 69 RMS(Cart)= 0.00094794 RMS(Int)= 0.28915420 Iteration 70 RMS(Cart)= 0.00097081 RMS(Int)= 0.25006991 Iteration 71 RMS(Cart)= 0.00134739 RMS(Int)= 0.28767625 Iteration 72 RMS(Cart)= 0.00100957 RMS(Int)= 0.24828756 Iteration 73 RMS(Cart)= 0.00134050 RMS(Int)= 0.29102180 Iteration 74 RMS(Cart)= 0.00100192 RMS(Int)= 0.12102433 Iteration 75 RMS(Cart)= 0.00223302 RMS(Int)= 0.41965002 Iteration 76 RMS(Cart)= 0.00060868 RMS(Int)= 0.40176573 Iteration 77 RMS(Cart)= 0.00018501 RMS(Int)= 0.39900235 Iteration 78 RMS(Cart)= 0.00018357 RMS(Int)= 0.39630444 Iteration 79 RMS(Cart)= 0.00018476 RMS(Int)= 0.39361175 Iteration 80 RMS(Cart)= 0.00018743 RMS(Int)= 0.39087580 Iteration 81 RMS(Cart)= 0.00019125 RMS(Int)= 0.38803415 Iteration 82 RMS(Cart)= 0.00019629 RMS(Int)= 0.38496677 Iteration 83 RMS(Cart)= 0.00020329 RMS(Int)= 0.38131725 Iteration 84 RMS(Cart)= 0.00021443 RMS(Int)= 0.37419955 Iteration 85 RMS(Cart)= 0.00025042 RMS(Int)= 0.16485407 Iteration 86 RMS(Cart)= 0.00197265 RMS(Int)= 0.37528701 Iteration 87 RMS(Cart)= 0.00036406 RMS(Int)= 0.37248307 Iteration 88 RMS(Cart)= 0.00035782 RMS(Int)= 0.36953236 Iteration 89 RMS(Cart)= 0.00035397 RMS(Int)= 0.36626949 Iteration 90 RMS(Cart)= 0.00035348 RMS(Int)= 0.36208198 Iteration 91 RMS(Cart)= 0.00036082 RMS(Int)= 0.33462863 Iteration 92 RMS(Cart)= 0.00055678 RMS(Int)= 0.20546973 Iteration 93 RMS(Cart)= 0.00170766 RMS(Int)= 0.33370570 Iteration 94 RMS(Cart)= 0.00064294 RMS(Int)= 0.32886985 Iteration 95 RMS(Cart)= 0.00063979 RMS(Int)= 0.19936371 Iteration 96 RMS(Cart)= 0.00172664 RMS(Int)= 0.34068523 Iteration 97 RMS(Cart)= 0.00061587 RMS(Int)= 0.33712783 Iteration 98 RMS(Cart)= 0.00060263 RMS(Int)= 0.33167440 Iteration 99 RMS(Cart)= 0.00060716 RMS(Int)= 0.20397306 Iteration100 RMS(Cart)= 0.00169777 RMS(Int)= 0.33590587 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00770620 RMS(Int)= 0.05005527 Iteration 2 RMS(Cart)= 0.00049749 RMS(Int)= 0.54086895 Iteration 3 RMS(Cart)= 0.05458894 RMS(Int)= 0.53761728 Iteration 4 RMS(Cart)= 0.00108508 RMS(Int)= 0.50334198 Iteration 5 RMS(Cart)= 0.00100469 RMS(Int)= 0.46924229 Iteration 6 RMS(Cart)= 0.00124032 RMS(Int)= 0.43693939 Iteration 7 RMS(Cart)= 0.00120189 RMS(Int)= 0.41300862 Iteration 8 RMS(Cart)= 0.00047774 RMS(Int)= 0.40640885 Iteration 9 RMS(Cart)= 0.00027489 RMS(Int)= 0.40288983 Iteration 10 RMS(Cart)= 0.00023684 RMS(Int)= 0.39989387 Iteration 11 RMS(Cart)= 0.00022207 RMS(Int)= 0.39709036 Iteration 12 RMS(Cart)= 0.00021493 RMS(Int)= 0.39437077 Iteration 13 RMS(Cart)= 0.00021134 RMS(Int)= 0.39168024 Iteration 14 RMS(Cart)= 0.00020981 RMS(Int)= 0.38897910 Iteration 15 RMS(Cart)= 0.00020974 RMS(Int)= 0.38622598 Iteration 16 RMS(Cart)= 0.00021091 RMS(Int)= 0.38335995 Iteration 17 RMS(Cart)= 0.00021341 RMS(Int)= 0.38025721 Iteration 18 RMS(Cart)= 0.00021782 RMS(Int)= 0.37653925 Iteration 19 RMS(Cart)= 0.00022676 RMS(Int)= 0.36884906 Iteration 20 RMS(Cart)= 0.00026212 RMS(Int)= 0.17007579 Iteration 21 RMS(Cart)= 0.00175709 RMS(Int)= 0.36969933 Iteration 22 RMS(Cart)= 0.00036123 RMS(Int)= 0.36680861 Iteration 23 RMS(Cart)= 0.00035461 RMS(Int)= 0.36368786 Iteration 24 RMS(Cart)= 0.00035106 RMS(Int)= 0.35999308 Iteration 25 RMS(Cart)= 0.00035231 RMS(Int)= 0.35318783 Iteration 26 RMS(Cart)= 0.00037636 RMS(Int)= 0.18505946 Iteration 27 RMS(Cart)= 0.00166663 RMS(Int)= 0.35458300 Iteration 28 RMS(Cart)= 0.00045577 RMS(Int)= 0.35136089 Iteration 29 RMS(Cart)= 0.00044691 RMS(Int)= 0.34738379 Iteration 30 RMS(Cart)= 0.00044492 RMS(Int)= 0.33643233 Iteration 31 RMS(Cart)= 0.00049597 RMS(Int)= 0.20289296 Iteration 32 RMS(Cart)= 0.00155808 RMS(Int)= 0.33628885 Iteration 33 RMS(Cart)= 0.00056985 RMS(Int)= 0.33199965 Iteration 34 RMS(Cart)= 0.00056326 RMS(Int)= 0.30016597 Iteration 35 RMS(Cart)= 0.00077543 RMS(Int)= 0.23960044 Iteration 36 RMS(Cart)= 0.00130921 RMS(Int)= 0.29740080 Iteration 37 RMS(Cart)= 0.00083454 RMS(Int)= 0.23753636 Iteration 38 RMS(Cart)= 0.00129267 RMS(Int)= 0.30176793 Iteration 39 RMS(Cart)= 0.00083040 RMS(Int)= 0.29049567 Iteration 40 RMS(Cart)= 0.00086549 RMS(Int)= 0.24869895 Iteration 41 RMS(Cart)= 0.00123302 RMS(Int)= 0.28856037 Iteration 42 RMS(Cart)= 0.00090589 RMS(Int)= 0.24750973 Iteration 43 RMS(Cart)= 0.00122059 RMS(Int)= 0.29150428 Iteration 44 RMS(Cart)= 0.00090327 RMS(Int)= 0.14746515 Iteration 45 RMS(Cart)= 0.00189017 RMS(Int)= 0.39263704 Iteration 46 RMS(Cart)= 0.00024319 RMS(Int)= 0.38994505 Iteration 47 RMS(Cart)= 0.00023899 RMS(Int)= 0.38725061 Iteration 48 RMS(Cart)= 0.00023661 RMS(Int)= 0.38451805 Iteration 49 RMS(Cart)= 0.00023564 RMS(Int)= 0.38169849 Iteration 50 RMS(Cart)= 0.00023609 RMS(Int)= 0.37870243 Iteration 51 RMS(Cart)= 0.00023840 RMS(Int)= 0.37530040 Iteration 52 RMS(Cart)= 0.00024376 RMS(Int)= 0.37039181 Iteration 53 RMS(Cart)= 0.00025940 RMS(Int)= 0.16272216 Iteration 54 RMS(Cart)= 0.00179693 RMS(Int)= 0.37724544 Iteration 55 RMS(Cart)= 0.00032366 RMS(Int)= 0.37447672 Iteration 56 RMS(Cart)= 0.00031793 RMS(Int)= 0.37159553 Iteration 57 RMS(Cart)= 0.00031400 RMS(Int)= 0.36848770 Iteration 58 RMS(Cart)= 0.00031255 RMS(Int)= 0.36481578 Iteration 59 RMS(Cart)= 0.00031578 RMS(Int)= 0.35812752 Iteration 60 RMS(Cart)= 0.00034060 RMS(Int)= 0.18009027 Iteration 61 RMS(Cart)= 0.00169787 RMS(Int)= 0.35961276 Iteration 62 RMS(Cart)= 0.00042443 RMS(Int)= 0.35652737 Iteration 63 RMS(Cart)= 0.00041627 RMS(Int)= 0.35295226 Iteration 64 RMS(Cart)= 0.00041280 RMS(Int)= 0.34725821 Iteration 65 RMS(Cart)= 0.00042576 RMS(Int)= 0.18929223 Iteration 66 RMS(Cart)= 0.00163576 RMS(Int)= 0.35040396 Iteration 67 RMS(Cart)= 0.00048662 RMS(Int)= 0.34709603 Iteration 68 RMS(Cart)= 0.00047668 RMS(Int)= 0.34282298 Iteration 69 RMS(Cart)= 0.00047533 RMS(Int)= 0.30944430 Iteration 70 RMS(Cart)= 0.00070123 RMS(Int)= 0.23035235 Iteration 71 RMS(Cart)= 0.00137595 RMS(Int)= 0.30740354 Iteration 72 RMS(Cart)= 0.00076316 RMS(Int)= 0.20379756 Iteration 73 RMS(Cart)= 0.00153080 RMS(Int)= 0.33602933 Iteration 74 RMS(Cart)= 0.00059283 RMS(Int)= 0.33233373 Iteration 75 RMS(Cart)= 0.00057989 RMS(Int)= 0.32591178 Iteration 76 RMS(Cart)= 0.00058974 RMS(Int)= 0.21168463 Iteration 77 RMS(Cart)= 0.00148929 RMS(Int)= 0.32767915 Iteration 78 RMS(Cart)= 0.00063759 RMS(Int)= 0.32298111 Iteration 79 RMS(Cart)= 0.00063036 RMS(Int)= 0.19750734 Iteration 80 RMS(Cart)= 0.00157451 RMS(Int)= 0.34232194 Iteration 81 RMS(Cart)= 0.00054830 RMS(Int)= 0.33884912 Iteration 82 RMS(Cart)= 0.00053610 RMS(Int)= 0.33387157 Iteration 83 RMS(Cart)= 0.00053696 RMS(Int)= 0.19756840 Iteration 84 RMS(Cart)= 0.00157682 RMS(Int)= 0.34218839 Iteration 85 RMS(Cart)= 0.00054624 RMS(Int)= 0.33866487 Iteration 86 RMS(Cart)= 0.00053462 RMS(Int)= 0.33341011 Iteration 87 RMS(Cart)= 0.00053775 RMS(Int)= 0.20090601 Iteration 88 RMS(Cart)= 0.00155652 RMS(Int)= 0.33877109 Iteration 89 RMS(Cart)= 0.00056738 RMS(Int)= 0.33506521 Iteration 90 RMS(Cart)= 0.00055606 RMS(Int)= 0.32852508 Iteration 91 RMS(Cart)= 0.00056811 RMS(Int)= 0.20923033 Iteration 92 RMS(Cart)= 0.00150688 RMS(Int)= 0.33014799 Iteration 93 RMS(Cart)= 0.00061989 RMS(Int)= 0.32566537 Iteration 94 RMS(Cart)= 0.00061194 RMS(Int)= 0.09637992 Iteration 95 RMS(Cart)= 0.00209762 RMS(Int)= 0.44425640 Iteration 96 RMS(Cart)= 0.00049736 RMS(Int)= 0.41533787 Iteration 97 RMS(Cart)= 0.00048339 RMS(Int)= 0.40589224 Iteration 98 RMS(Cart)= 0.00020612 RMS(Int)= 0.40268585 Iteration 99 RMS(Cart)= 0.00018832 RMS(Int)= 0.39982697 Iteration100 RMS(Cart)= 0.00018260 RMS(Int)= 0.39709175 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00748538 RMS(Int)= 0.04698242 Iteration 2 RMS(Cart)= 0.00044818 RMS(Int)= 0.04666955 Iteration 3 RMS(Cart)= 0.00043900 RMS(Int)= 0.04636307 Iteration 4 RMS(Cart)= 0.00043012 RMS(Int)= 0.54071243 Iteration 5 RMS(Cart)= 0.05316090 RMS(Int)= 0.53770227 Iteration 6 RMS(Cart)= 0.00102326 RMS(Int)= 0.50342586 Iteration 7 RMS(Cart)= 0.00090164 RMS(Int)= 0.46931217 Iteration 8 RMS(Cart)= 0.00111063 RMS(Int)= 0.43697305 Iteration 9 RMS(Cart)= 0.00107954 RMS(Int)= 0.41296055 Iteration 10 RMS(Cart)= 0.00043204 RMS(Int)= 0.40628648 Iteration 11 RMS(Cart)= 0.00024679 RMS(Int)= 0.40275963 Iteration 12 RMS(Cart)= 0.00021243 RMS(Int)= 0.39975969 Iteration 13 RMS(Cart)= 0.00019913 RMS(Int)= 0.39695354 Iteration 14 RMS(Cart)= 0.00019270 RMS(Int)= 0.39423196 Iteration 15 RMS(Cart)= 0.00018946 RMS(Int)= 0.39153986 Iteration 16 RMS(Cart)= 0.00018808 RMS(Int)= 0.38883750 Iteration 17 RMS(Cart)= 0.00018801 RMS(Int)= 0.38608354 Iteration 18 RMS(Cart)= 0.00018905 RMS(Int)= 0.38321723 Iteration 19 RMS(Cart)= 0.00019128 RMS(Int)= 0.38011530 Iteration 20 RMS(Cart)= 0.00019523 RMS(Int)= 0.37640175 Iteration 21 RMS(Cart)= 0.00020319 RMS(Int)= 0.36878049 Iteration 22 RMS(Cart)= 0.00023446 RMS(Int)= 0.16985635 Iteration 23 RMS(Cart)= 0.00157402 RMS(Int)= 0.36966486 Iteration 24 RMS(Cart)= 0.00032315 RMS(Int)= 0.36677458 Iteration 25 RMS(Cart)= 0.00031723 RMS(Int)= 0.36365653 Iteration 26 RMS(Cart)= 0.00031404 RMS(Int)= 0.35997184 Iteration 27 RMS(Cart)= 0.00031510 RMS(Int)= 0.35327072 Iteration 28 RMS(Cart)= 0.00033589 RMS(Int)= 0.18464523 Iteration 29 RMS(Cart)= 0.00149417 RMS(Int)= 0.35476131 Iteration 30 RMS(Cart)= 0.00040681 RMS(Int)= 0.35154946 Iteration 31 RMS(Cart)= 0.00039885 RMS(Int)= 0.34760858 Iteration 32 RMS(Cart)= 0.00039688 RMS(Int)= 0.33750954 Iteration 33 RMS(Cart)= 0.00043691 RMS(Int)= 0.20147343 Iteration 34 RMS(Cart)= 0.00140262 RMS(Int)= 0.33752898 Iteration 35 RMS(Cart)= 0.00050309 RMS(Int)= 0.33338450 Iteration 36 RMS(Cart)= 0.00049652 RMS(Int)= 0.31703904 Iteration 37 RMS(Cart)= 0.00057619 RMS(Int)= 0.22230686 Iteration 38 RMS(Cart)= 0.00127974 RMS(Int)= 0.31591352 Iteration 39 RMS(Cart)= 0.00063225 RMS(Int)= 0.30432221 Iteration 40 RMS(Cart)= 0.00067172 RMS(Int)= 0.23471548 Iteration 41 RMS(Cart)= 0.00119712 RMS(Int)= 0.30318897 Iteration 42 RMS(Cart)= 0.00071589 RMS(Int)= 0.20079942 Iteration 43 RMS(Cart)= 0.00138848 RMS(Int)= 0.33881014 Iteration 44 RMS(Cart)= 0.00051333 RMS(Int)= 0.33523530 Iteration 45 RMS(Cart)= 0.00050180 RMS(Int)= 0.32969173 Iteration 46 RMS(Cart)= 0.00050535 RMS(Int)= 0.20581341 Iteration 47 RMS(Cart)= 0.00136539 RMS(Int)= 0.33353280 Iteration 48 RMS(Cart)= 0.00053817 RMS(Int)= 0.32950485 Iteration 49 RMS(Cart)= 0.00052865 RMS(Int)= 0.31800835 Iteration 50 RMS(Cart)= 0.00057275 RMS(Int)= 0.22106169 Iteration 51 RMS(Cart)= 0.00128456 RMS(Int)= 0.31739477 Iteration 52 RMS(Cart)= 0.00062568 RMS(Int)= 0.30866167 Iteration 53 RMS(Cart)= 0.00064516 RMS(Int)= 0.22992911 Iteration 54 RMS(Cart)= 0.00122392 RMS(Int)= 0.30848890 Iteration 55 RMS(Cart)= 0.00068579 RMS(Int)= 0.29188648 Iteration 56 RMS(Cart)= 0.00075869 RMS(Int)= 0.24741004 Iteration 57 RMS(Cart)= 0.00111714 RMS(Int)= 0.28907182 Iteration 58 RMS(Cart)= 0.00080393 RMS(Int)= 0.24754122 Iteration 59 RMS(Cart)= 0.00109432 RMS(Int)= 0.29108697 Iteration 60 RMS(Cart)= 0.00080893 RMS(Int)= 0.21804539 Iteration 61 RMS(Cart)= 0.00127744 RMS(Int)= 0.32150843 Iteration 62 RMS(Cart)= 0.00062326 RMS(Int)= 0.31699654 Iteration 63 RMS(Cart)= 0.00061223 RMS(Int)= 0.13163284 Iteration 64 RMS(Cart)= 0.00175183 RMS(Int)= 0.40828567 Iteration 65 RMS(Cart)= 0.00019628 RMS(Int)= 0.40449789 Iteration 66 RMS(Cart)= 0.00016259 RMS(Int)= 0.40151640 Iteration 67 RMS(Cart)= 0.00015510 RMS(Int)= 0.39873965 Iteration 68 RMS(Cart)= 0.00015329 RMS(Int)= 0.39603526 Iteration 69 RMS(Cart)= 0.00015378 RMS(Int)= 0.39334189 Iteration 70 RMS(Cart)= 0.00015556 RMS(Int)= 0.39061231 Iteration 71 RMS(Cart)= 0.00015830 RMS(Int)= 0.38778859 Iteration 72 RMS(Cart)= 0.00016203 RMS(Int)= 0.38476510 Iteration 73 RMS(Cart)= 0.00016725 RMS(Int)= 0.38125162 Iteration 74 RMS(Cart)= 0.00017520 RMS(Int)= 0.37545487 Iteration 75 RMS(Cart)= 0.00019641 RMS(Int)= 0.16177398 Iteration 76 RMS(Cart)= 0.00161182 RMS(Int)= 0.37788344 Iteration 77 RMS(Cart)= 0.00028321 RMS(Int)= 0.37511461 Iteration 78 RMS(Cart)= 0.00027828 RMS(Int)= 0.37223444 Iteration 79 RMS(Cart)= 0.00027516 RMS(Int)= 0.36912910 Iteration 80 RMS(Cart)= 0.00027435 RMS(Int)= 0.36546298 Iteration 81 RMS(Cart)= 0.00027751 RMS(Int)= 0.35881853 Iteration 82 RMS(Cart)= 0.00029971 RMS(Int)= 0.17912002 Iteration 83 RMS(Cart)= 0.00152461 RMS(Int)= 0.36034470 Iteration 84 RMS(Cart)= 0.00037546 RMS(Int)= 0.35727866 Iteration 85 RMS(Cart)= 0.00036815 RMS(Int)= 0.35375654 Iteration 86 RMS(Cart)= 0.00036492 RMS(Int)= 0.34840502 Iteration 87 RMS(Cart)= 0.00037448 RMS(Int)= 0.18667129 Iteration 88 RMS(Cart)= 0.00147816 RMS(Int)= 0.35284279 Iteration 89 RMS(Cart)= 0.00042239 RMS(Int)= 0.34962715 Iteration 90 RMS(Cart)= 0.00041351 RMS(Int)= 0.34567895 Iteration 91 RMS(Cart)= 0.00041074 RMS(Int)= 0.33549764 Iteration 92 RMS(Cart)= 0.00045079 RMS(Int)= 0.20348762 Iteration 93 RMS(Cart)= 0.00139075 RMS(Int)= 0.33547262 Iteration 94 RMS(Cart)= 0.00051543 RMS(Int)= 0.33115133 Iteration 95 RMS(Cart)= 0.00050943 RMS(Int)= 0.29100108 Iteration 96 RMS(Cart)= 0.00076040 RMS(Int)= 0.24856394 Iteration 97 RMS(Cart)= 0.00111418 RMS(Int)= 0.28680058 Iteration 98 RMS(Cart)= 0.00081503 RMS(Int)= 0.25087107 Iteration 99 RMS(Cart)= 0.00107775 RMS(Int)= 0.28727012 Iteration100 RMS(Cart)= 0.00082935 RMS(Int)= 0.24452089 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00728086 RMS(Int)= 0.04406025 Iteration 2 RMS(Cart)= 0.00039031 RMS(Int)= 0.04379756 Iteration 3 RMS(Cart)= 0.00038319 RMS(Int)= 0.04353966 Iteration 4 RMS(Cart)= 0.00037628 RMS(Int)= 0.04328639 Iteration 5 RMS(Cart)= 0.00036958 RMS(Int)= 0.04303762 Iteration 6 RMS(Cart)= 0.00036306 RMS(Int)= 0.04279323 Iteration 7 RMS(Cart)= 0.00035670 RMS(Int)= 0.54044496 Iteration 8 RMS(Cart)= 0.05184509 RMS(Int)= 0.53779335 Iteration 9 RMS(Cart)= 0.00096566 RMS(Int)= 0.50351882 Iteration 10 RMS(Cart)= 0.00079811 RMS(Int)= 0.46939078 Iteration 11 RMS(Cart)= 0.00098456 RMS(Int)= 0.43702792 Iteration 12 RMS(Cart)= 0.00095676 RMS(Int)= 0.41289821 Iteration 13 RMS(Cart)= 0.00038529 RMS(Int)= 0.40615054 Iteration 14 RMS(Cart)= 0.00021858 RMS(Int)= 0.40261534 Iteration 15 RMS(Cart)= 0.00018795 RMS(Int)= 0.39961113 Iteration 16 RMS(Cart)= 0.00017611 RMS(Int)= 0.39680230 Iteration 17 RMS(Cart)= 0.00017039 RMS(Int)= 0.39407880 Iteration 18 RMS(Cart)= 0.00016750 RMS(Int)= 0.39138529 Iteration 19 RMS(Cart)= 0.00016627 RMS(Int)= 0.38868198 Iteration 20 RMS(Cart)= 0.00016619 RMS(Int)= 0.38592761 Iteration 21 RMS(Cart)= 0.00016709 RMS(Int)= 0.38306172 Iteration 22 RMS(Cart)= 0.00016905 RMS(Int)= 0.37996199 Iteration 23 RMS(Cart)= 0.00017253 RMS(Int)= 0.37625682 Iteration 24 RMS(Cart)= 0.00017950 RMS(Int)= 0.36875323 Iteration 25 RMS(Cart)= 0.00020649 RMS(Int)= 0.16960447 Iteration 26 RMS(Cart)= 0.00138994 RMS(Int)= 0.36969444 Iteration 27 RMS(Cart)= 0.00028464 RMS(Int)= 0.36680625 Iteration 28 RMS(Cart)= 0.00027937 RMS(Int)= 0.36369411 Iteration 29 RMS(Cart)= 0.00027659 RMS(Int)= 0.36002807 Iteration 30 RMS(Cart)= 0.00027744 RMS(Int)= 0.35350573 Iteration 31 RMS(Cart)= 0.00029528 RMS(Int)= 0.18403590 Iteration 32 RMS(Cart)= 0.00132118 RMS(Int)= 0.35516940 Iteration 33 RMS(Cart)= 0.00035681 RMS(Int)= 0.35197601 Iteration 34 RMS(Cart)= 0.00034977 RMS(Int)= 0.34809599 Iteration 35 RMS(Cart)= 0.00034777 RMS(Int)= 0.33915960 Iteration 36 RMS(Cart)= 0.00037628 RMS(Int)= 0.19940761 Iteration 37 RMS(Cart)= 0.00124737 RMS(Int)= 0.33947056 Iteration 38 RMS(Cart)= 0.00043440 RMS(Int)= 0.33552017 Iteration 39 RMS(Cart)= 0.00042789 RMS(Int)= 0.32565139 Iteration 40 RMS(Cart)= 0.00045852 RMS(Int)= 0.21303548 Iteration 41 RMS(Cart)= 0.00117623 RMS(Int)= 0.32552962 Iteration 42 RMS(Cart)= 0.00050877 RMS(Int)= 0.31994298 Iteration 43 RMS(Cart)= 0.00050808 RMS(Int)= 0.21536999 Iteration 44 RMS(Cart)= 0.00115218 RMS(Int)= 0.32368221 Iteration 45 RMS(Cart)= 0.00052914 RMS(Int)= 0.31886155 Iteration 46 RMS(Cart)= 0.00052267 RMS(Int)= 0.20748210 Iteration 47 RMS(Cart)= 0.00119044 RMS(Int)= 0.33182941 Iteration 48 RMS(Cart)= 0.00048913 RMS(Int)= 0.32789345 Iteration 49 RMS(Cart)= 0.00047923 RMS(Int)= 0.31851401 Iteration 50 RMS(Cart)= 0.00050435 RMS(Int)= 0.22005940 Iteration 51 RMS(Cart)= 0.00113703 RMS(Int)= 0.31836803 Iteration 52 RMS(Cart)= 0.00054883 RMS(Int)= 0.31092444 Iteration 53 RMS(Cart)= 0.00055768 RMS(Int)= 0.22697979 Iteration 54 RMS(Cart)= 0.00109414 RMS(Int)= 0.31151656 Iteration 55 RMS(Cart)= 0.00059057 RMS(Int)= 0.30195783 Iteration 56 RMS(Cart)= 0.00061084 RMS(Int)= 0.23659764 Iteration 57 RMS(Cart)= 0.00104312 RMS(Int)= 0.30125552 Iteration 58 RMS(Cart)= 0.00064480 RMS(Int)= 0.19985155 Iteration 59 RMS(Cart)= 0.00123081 RMS(Int)= 0.33955359 Iteration 60 RMS(Cart)= 0.00044861 RMS(Int)= 0.33601196 Iteration 61 RMS(Cart)= 0.00043851 RMS(Int)= 0.33067112 Iteration 62 RMS(Cart)= 0.00044061 RMS(Int)= 0.20370145 Iteration 63 RMS(Cart)= 0.00121523 RMS(Int)= 0.33549296 Iteration 64 RMS(Cart)= 0.00046495 RMS(Int)= 0.33162218 Iteration 65 RMS(Cart)= 0.00045606 RMS(Int)= 0.32323610 Iteration 66 RMS(Cart)= 0.00047617 RMS(Int)= 0.21511044 Iteration 67 RMS(Cart)= 0.00116281 RMS(Int)= 0.32352015 Iteration 68 RMS(Cart)= 0.00052181 RMS(Int)= 0.31780294 Iteration 69 RMS(Cart)= 0.00052113 RMS(Int)= 0.21792359 Iteration 70 RMS(Cart)= 0.00113850 RMS(Int)= 0.32107263 Iteration 71 RMS(Cart)= 0.00054314 RMS(Int)= 0.31588442 Iteration 72 RMS(Cart)= 0.00053821 RMS(Int)= 0.21702580 Iteration 73 RMS(Cart)= 0.00113986 RMS(Int)= 0.32212561 Iteration 74 RMS(Cart)= 0.00054070 RMS(Int)= 0.31734172 Iteration 75 RMS(Cart)= 0.00053329 RMS(Int)= 0.20736079 Iteration 76 RMS(Cart)= 0.00119071 RMS(Int)= 0.33196325 Iteration 77 RMS(Cart)= 0.00048878 RMS(Int)= 0.32804631 Iteration 78 RMS(Cart)= 0.00047877 RMS(Int)= 0.31900052 Iteration 79 RMS(Cart)= 0.00050184 RMS(Int)= 0.21950395 Iteration 80 RMS(Cart)= 0.00113962 RMS(Int)= 0.31896667 Iteration 81 RMS(Cart)= 0.00054567 RMS(Int)= 0.31187589 Iteration 82 RMS(Cart)= 0.00055276 RMS(Int)= 0.22581528 Iteration 83 RMS(Cart)= 0.00109973 RMS(Int)= 0.31276975 Iteration 84 RMS(Cart)= 0.00058448 RMS(Int)= 0.30439597 Iteration 85 RMS(Cart)= 0.00059756 RMS(Int)= 0.23387418 Iteration 86 RMS(Cart)= 0.00105667 RMS(Int)= 0.30427110 Iteration 87 RMS(Cart)= 0.00062963 RMS(Int)= 0.26716832 Iteration 88 RMS(Cart)= 0.00082450 RMS(Int)= 0.27215884 Iteration 89 RMS(Cart)= 0.00084294 RMS(Int)= 0.23762235 Iteration 90 RMS(Cart)= 0.00100936 RMS(Int)= 0.30167865 Iteration 91 RMS(Cart)= 0.00066494 RMS(Int)= 0.29430557 Iteration 92 RMS(Cart)= 0.00066676 RMS(Int)= 0.24348977 Iteration 93 RMS(Cart)= 0.00099757 RMS(Int)= 0.29456679 Iteration 94 RMS(Cart)= 0.00068758 RMS(Int)= 0.22568223 Iteration 95 RMS(Cart)= 0.00108490 RMS(Int)= 0.31360621 Iteration 96 RMS(Cart)= 0.00059392 RMS(Int)= 0.30826885 Iteration 97 RMS(Cart)= 0.00058690 RMS(Int)= 0.22562792 Iteration 98 RMS(Cart)= 0.00109174 RMS(Int)= 0.31341525 Iteration 99 RMS(Cart)= 0.00058901 RMS(Int)= 0.30733313 Iteration100 RMS(Cart)= 0.00058712 RMS(Int)= 0.22916752 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00709478 RMS(Int)= 0.04131935 Iteration 2 RMS(Cart)= 0.00033994 RMS(Int)= 0.04109919 Iteration 3 RMS(Cart)= 0.00033442 RMS(Int)= 0.04088260 Iteration 4 RMS(Cart)= 0.00032905 RMS(Int)= 0.04066947 Iteration 5 RMS(Cart)= 0.00032382 RMS(Int)= 0.04045973 Iteration 6 RMS(Cart)= 0.00031873 RMS(Int)= 0.04025327 Iteration 7 RMS(Cart)= 0.00031376 RMS(Int)= 0.04005003 Iteration 8 RMS(Cart)= 0.00030893 RMS(Int)= 0.03984990 Iteration 9 RMS(Cart)= 0.00030422 RMS(Int)= 0.03965282 Iteration 10 RMS(Cart)= 0.00029962 RMS(Int)= 0.03945872 Iteration 11 RMS(Cart)= 0.00029513 RMS(Int)= 0.54018558 Iteration 12 RMS(Cart)= 0.00000267 RMS(Int)= 0.03927015 Iteration 13 RMS(Cart)= 0.00024409 RMS(Int)= 0.53977500 Iteration 14 RMS(Cart)= 0.05050521 RMS(Int)= 0.53735757 Iteration 15 RMS(Cart)= 0.00091644 RMS(Int)= 0.50308947 Iteration 16 RMS(Cart)= 0.00069961 RMS(Int)= 0.46896373 Iteration 17 RMS(Cart)= 0.00085385 RMS(Int)= 0.43661250 Iteration 18 RMS(Cart)= 0.00082809 RMS(Int)= 0.41259807 Iteration 19 RMS(Cart)= 0.00033114 RMS(Int)= 0.40592471 Iteration 20 RMS(Cart)= 0.00018937 RMS(Int)= 0.40239367 Iteration 21 RMS(Cart)= 0.00016301 RMS(Int)= 0.39939030 Iteration 22 RMS(Cart)= 0.00015279 RMS(Int)= 0.39658110 Iteration 23 RMS(Cart)= 0.00014785 RMS(Int)= 0.39385678 Iteration 24 RMS(Cart)= 0.00014535 RMS(Int)= 0.39116221 Iteration 25 RMS(Cart)= 0.00014429 RMS(Int)= 0.38845764 Iteration 26 RMS(Cart)= 0.00014422 RMS(Int)= 0.38570175 Iteration 27 RMS(Cart)= 0.00014500 RMS(Int)= 0.38283382 Iteration 28 RMS(Cart)= 0.00014670 RMS(Int)= 0.37973070 Iteration 29 RMS(Cart)= 0.00014974 RMS(Int)= 0.37601650 Iteration 30 RMS(Cart)= 0.00015581 RMS(Int)= 0.36840127 Iteration 31 RMS(Cart)= 0.00017939 RMS(Int)= 0.16979391 Iteration 32 RMS(Cart)= 0.00120303 RMS(Int)= 0.36930306 Iteration 33 RMS(Cart)= 0.00024753 RMS(Int)= 0.36640925 Iteration 34 RMS(Cart)= 0.00024297 RMS(Int)= 0.36328671 Iteration 35 RMS(Cart)= 0.00024055 RMS(Int)= 0.35959240 Iteration 36 RMS(Cart)= 0.00024139 RMS(Int)= 0.35280421 Iteration 37 RMS(Cart)= 0.00025782 RMS(Int)= 0.18476765 Iteration 38 RMS(Cart)= 0.00114149 RMS(Int)= 0.35422483 Iteration 39 RMS(Cart)= 0.00031227 RMS(Int)= 0.35100098 Iteration 40 RMS(Cart)= 0.00030618 RMS(Int)= 0.34702496 Iteration 41 RMS(Cart)= 0.00030479 RMS(Int)= 0.33610515 Iteration 42 RMS(Cart)= 0.00033969 RMS(Int)= 0.20257769 Iteration 43 RMS(Cart)= 0.00106778 RMS(Int)= 0.33598244 Iteration 44 RMS(Cart)= 0.00039029 RMS(Int)= 0.33170039 Iteration 45 RMS(Cart)= 0.00038588 RMS(Int)= 0.30067428 Iteration 46 RMS(Cart)= 0.00052694 RMS(Int)= 0.23848156 Iteration 47 RMS(Cart)= 0.00090177 RMS(Int)= 0.29803928 Iteration 48 RMS(Cart)= 0.00056757 RMS(Int)= 0.23576008 Iteration 49 RMS(Cart)= 0.00089342 RMS(Int)= 0.30300884 Iteration 50 RMS(Cart)= 0.00056233 RMS(Int)= 0.29339570 Iteration 51 RMS(Cart)= 0.00057724 RMS(Int)= 0.24497618 Iteration 52 RMS(Cart)= 0.00086105 RMS(Int)= 0.29227011 Iteration 53 RMS(Cart)= 0.00060287 RMS(Int)= 0.24037500 Iteration 54 RMS(Cart)= 0.00086780 RMS(Int)= 0.29842180 Iteration 55 RMS(Cart)= 0.00058677 RMS(Int)= 0.28623817 Iteration 56 RMS(Cart)= 0.00061447 RMS(Int)= 0.25244217 Iteration 57 RMS(Cart)= 0.00082561 RMS(Int)= 0.28366141 Iteration 58 RMS(Cart)= 0.00064337 RMS(Int)= 0.25310391 Iteration 59 RMS(Cart)= 0.00080902 RMS(Int)= 0.28483523 Iteration 60 RMS(Cart)= 0.00064806 RMS(Int)= 0.24645735 Iteration 61 RMS(Cart)= 0.00083408 RMS(Int)= 0.29235488 Iteration 62 RMS(Cart)= 0.00061884 RMS(Int)= 0.27175686 Iteration 63 RMS(Cart)= 0.00069120 RMS(Int)= 0.26724414 Iteration 64 RMS(Cart)= 0.00075306 RMS(Int)= 0.26196804 Iteration 65 RMS(Cart)= 0.00074795 RMS(Int)= 0.27680197 Iteration 66 RMS(Cart)= 0.00069956 RMS(Int)= 0.24707329 Iteration 67 RMS(Cart)= 0.00082770 RMS(Int)= 0.29192598 Iteration 68 RMS(Cart)= 0.00062401 RMS(Int)= 0.27776204 Iteration 69 RMS(Cart)= 0.00066035 RMS(Int)= 0.26103867 Iteration 70 RMS(Cart)= 0.00078289 RMS(Int)= 0.27313587 Iteration 71 RMS(Cart)= 0.00069154 RMS(Int)= 0.26496625 Iteration 72 RMS(Cart)= 0.00075503 RMS(Int)= 0.27095691 Iteration 73 RMS(Cart)= 0.00071114 RMS(Int)= 0.26667351 Iteration 74 RMS(Cart)= 0.00074259 RMS(Int)= 0.26986053 Iteration 75 RMS(Cart)= 0.00071936 RMS(Int)= 0.26748898 Iteration 76 RMS(Cart)= 0.00073649 RMS(Int)= 0.26932737 Iteration 77 RMS(Cart)= 0.00072348 RMS(Int)= 0.26785230 Iteration 78 RMS(Cart)= 0.00073360 RMS(Int)= 0.26911380 Iteration 79 RMS(Cart)= 0.00072535 RMS(Int)= 0.26795648 Iteration 80 RMS(Cart)= 0.00073246 RMS(Int)= 0.26910443 Iteration 81 RMS(Cart)= 0.00072588 RMS(Int)= 0.26788101 Iteration 82 RMS(Cart)= 0.00073244 RMS(Int)= 0.26925789 Iteration 83 RMS(Cart)= 0.00072547 RMS(Int)= 0.26764059 Iteration 84 RMS(Cart)= 0.00073330 RMS(Int)= 0.26958259 Iteration 85 RMS(Cart)= 0.00072419 RMS(Int)= 0.26720184 Iteration 86 RMS(Cart)= 0.00073512 RMS(Int)= 0.27012971 Iteration 87 RMS(Cart)= 0.00072189 RMS(Int)= 0.26648095 Iteration 88 RMS(Cart)= 0.00073823 RMS(Int)= 0.27099963 Iteration 89 RMS(Cart)= 0.00071816 RMS(Int)= 0.26532082 Iteration 90 RMS(Cart)= 0.00074330 RMS(Int)= 0.27236566 Iteration 91 RMS(Cart)= 0.00071226 RMS(Int)= 0.26342430 Iteration 92 RMS(Cart)= 0.00074895 RMS(Int)= 0.27453149 Iteration 93 RMS(Cart)= 0.00070268 RMS(Int)= 0.26021244 Iteration 94 RMS(Cart)= 0.00076460 RMS(Int)= 0.27808775 Iteration 95 RMS(Cart)= 0.00068706 RMS(Int)= 0.25348799 Iteration 96 RMS(Cart)= 0.00079809 RMS(Int)= 0.28524530 Iteration 97 RMS(Cart)= 0.00065469 RMS(Int)= 0.13887168 Iteration 98 RMS(Cart)= 0.00132812 RMS(Int)= 0.40051742 Iteration 99 RMS(Cart)= 0.00014320 RMS(Int)= 0.39768922 Iteration100 RMS(Cart)= 0.00013865 RMS(Int)= 0.39495970 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 2.03D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00692863 RMS(Int)= 0.03879814 Iteration 2 RMS(Cart)= 0.00029759 RMS(Int)= 0.03861285 Iteration 3 RMS(Cart)= 0.00029328 RMS(Int)= 0.03843024 Iteration 4 RMS(Cart)= 0.00028907 RMS(Int)= 0.03825024 Iteration 5 RMS(Cart)= 0.00028496 RMS(Int)= 0.03807280 Iteration 6 RMS(Cart)= 0.00028095 RMS(Int)= 0.03789785 Iteration 7 RMS(Cart)= 0.00027703 RMS(Int)= 0.03772534 Iteration 8 RMS(Cart)= 0.00027320 RMS(Int)= 0.03755520 Iteration 9 RMS(Cart)= 0.00026945 RMS(Int)= 0.03738739 Iteration 10 RMS(Cart)= 0.00026580 RMS(Int)= 0.03722185 Iteration 11 RMS(Cart)= 0.00026222 RMS(Int)= 0.03705854 Iteration 12 RMS(Cart)= 0.00025872 RMS(Int)= 0.03689740 Iteration 13 RMS(Cart)= 0.00025530 RMS(Int)= 0.03673838 Iteration 14 RMS(Cart)= 0.00025196 RMS(Int)= 0.03658144 Iteration 15 RMS(Cart)= 0.00024868 RMS(Int)= 0.03642654 Iteration 16 RMS(Cart)= 0.00024548 RMS(Int)= 0.03627363 Iteration 17 RMS(Cart)= 0.00024234 RMS(Int)= 0.03612267 Iteration 18 RMS(Cart)= 0.00023927 RMS(Int)= 0.03597362 Iteration 19 RMS(Cart)= 0.00023625 RMS(Int)= 0.53996783 Iteration 20 RMS(Cart)= 0.04919313 RMS(Int)= 0.53817609 Iteration 21 RMS(Cart)= 0.00086514 RMS(Int)= 0.50391848 Iteration 22 RMS(Cart)= 0.00059426 RMS(Int)= 0.46977036 Iteration 23 RMS(Cart)= 0.00072150 RMS(Int)= 0.43731208 Iteration 24 RMS(Cart)= 0.00070809 RMS(Int)= 0.41284983 Iteration 25 RMS(Cart)= 0.00029264 RMS(Int)= 0.40582021 Iteration 26 RMS(Cart)= 0.00016161 RMS(Int)= 0.40225557 Iteration 27 RMS(Cart)= 0.00013842 RMS(Int)= 0.39924120 Iteration 28 RMS(Cart)= 0.00012954 RMS(Int)= 0.39642670 Iteration 29 RMS(Cart)= 0.00012526 RMS(Int)= 0.39369957 Iteration 30 RMS(Cart)= 0.00012310 RMS(Int)= 0.39100375 Iteration 31 RMS(Cart)= 0.00012216 RMS(Int)= 0.38829927 Iteration 32 RMS(Cart)= 0.00012207 RMS(Int)= 0.38554511 Iteration 33 RMS(Cart)= 0.00012271 RMS(Int)= 0.38268161 Iteration 34 RMS(Cart)= 0.00012412 RMS(Int)= 0.37958909 Iteration 35 RMS(Cart)= 0.00012666 RMS(Int)= 0.37590809 Iteration 36 RMS(Cart)= 0.00013164 RMS(Int)= 0.36871526 Iteration 37 RMS(Cart)= 0.00015019 RMS(Int)= 0.16912532 Iteration 38 RMS(Cart)= 0.00101810 RMS(Int)= 0.36982138 Iteration 39 RMS(Cart)= 0.00020703 RMS(Int)= 0.36694031 Iteration 40 RMS(Cart)= 0.00020325 RMS(Int)= 0.36384496 Iteration 41 RMS(Cart)= 0.00020116 RMS(Int)= 0.36022885 Iteration 42 RMS(Cart)= 0.00020165 RMS(Int)= 0.35413538 Iteration 43 RMS(Cart)= 0.00021273 RMS(Int)= 0.18253717 Iteration 44 RMS(Cart)= 0.00097097 RMS(Int)= 0.35636194 Iteration 45 RMS(Cart)= 0.00025643 RMS(Int)= 0.35321830 Iteration 46 RMS(Cart)= 0.00025129 RMS(Int)= 0.34949083 Iteration 47 RMS(Cart)= 0.00024949 RMS(Int)= 0.34254422 Iteration 48 RMS(Cart)= 0.00026184 RMS(Int)= 0.19489787 Iteration 49 RMS(Cart)= 0.00092738 RMS(Int)= 0.34382524 Iteration 50 RMS(Cart)= 0.00030240 RMS(Int)= 0.34021973 Iteration 51 RMS(Cart)= 0.00029687 RMS(Int)= 0.33443325 Iteration 52 RMS(Cart)= 0.00030178 RMS(Int)= 0.20138189 Iteration 53 RMS(Cart)= 0.00089997 RMS(Int)= 0.33741201 Iteration 54 RMS(Cart)= 0.00033004 RMS(Int)= 0.33358599 Iteration 55 RMS(Cart)= 0.00032394 RMS(Int)= 0.32576792 Iteration 56 RMS(Cart)= 0.00033661 RMS(Int)= 0.21205714 Iteration 57 RMS(Cart)= 0.00086239 RMS(Int)= 0.32635627 Iteration 58 RMS(Cart)= 0.00037027 RMS(Int)= 0.32126314 Iteration 59 RMS(Cart)= 0.00036763 RMS(Int)= 0.21055894 Iteration 60 RMS(Cart)= 0.00086024 RMS(Int)= 0.32832580 Iteration 61 RMS(Cart)= 0.00036978 RMS(Int)= 0.32410638 Iteration 62 RMS(Cart)= 0.00036319 RMS(Int)= 0.30324389 Iteration 63 RMS(Cart)= 0.00043432 RMS(Int)= 0.23565307 Iteration 64 RMS(Cart)= 0.00077246 RMS(Int)= 0.30118036 Iteration 65 RMS(Cart)= 0.00046710 RMS(Int)= 0.22817401 Iteration 66 RMS(Cart)= 0.00078480 RMS(Int)= 0.31067323 Iteration 67 RMS(Cart)= 0.00044475 RMS(Int)= 0.30460088 Iteration 68 RMS(Cart)= 0.00044246 RMS(Int)= 0.23156053 Iteration 69 RMS(Cart)= 0.00077696 RMS(Int)= 0.30684840 Iteration 70 RMS(Cart)= 0.00045515 RMS(Int)= 0.29712646 Iteration 71 RMS(Cart)= 0.00046919 RMS(Int)= 0.24112784 Iteration 72 RMS(Cart)= 0.00074408 RMS(Int)= 0.29616509 Iteration 73 RMS(Cart)= 0.00049250 RMS(Int)= 0.23219553 Iteration 74 RMS(Cart)= 0.00076691 RMS(Int)= 0.30665157 Iteration 75 RMS(Cart)= 0.00046230 RMS(Int)= 0.29982017 Iteration 76 RMS(Cart)= 0.00046254 RMS(Int)= 0.23729751 Iteration 77 RMS(Cart)= 0.00075501 RMS(Int)= 0.30077511 Iteration 78 RMS(Cart)= 0.00047826 RMS(Int)= 0.26890085 Iteration 79 RMS(Cart)= 0.00059544 RMS(Int)= 0.27008037 Iteration 80 RMS(Cart)= 0.00062534 RMS(Int)= 0.25012172 Iteration 81 RMS(Cart)= 0.00068329 RMS(Int)= 0.28876071 Iteration 82 RMS(Cart)= 0.00054127 RMS(Int)= 0.27090241 Iteration 83 RMS(Cart)= 0.00058847 RMS(Int)= 0.26788885 Iteration 84 RMS(Cart)= 0.00063270 RMS(Int)= 0.26182741 Iteration 85 RMS(Cart)= 0.00063300 RMS(Int)= 0.27676920 Iteration 86 RMS(Cart)= 0.00059095 RMS(Int)= 0.24797031 Iteration 87 RMS(Cart)= 0.00069523 RMS(Int)= 0.29086372 Iteration 88 RMS(Cart)= 0.00053163 RMS(Int)= 0.27479415 Iteration 89 RMS(Cart)= 0.00057111 RMS(Int)= 0.26394310 Iteration 90 RMS(Cart)= 0.00064911 RMS(Int)= 0.26854592 Iteration 91 RMS(Cart)= 0.00060424 RMS(Int)= 0.26975743 Iteration 92 RMS(Cart)= 0.00061879 RMS(Int)= 0.26384426 Iteration 93 RMS(Cart)= 0.00062789 RMS(Int)= 0.27440215 Iteration 94 RMS(Cart)= 0.00059757 RMS(Int)= 0.25793052 Iteration 95 RMS(Cart)= 0.00065387 RMS(Int)= 0.28054436 Iteration 96 RMS(Cart)= 0.00057244 RMS(Int)= 0.24152468 Iteration 97 RMS(Cart)= 0.00072417 RMS(Int)= 0.29737173 Iteration 98 RMS(Cart)= 0.00050359 RMS(Int)= 0.28797688 Iteration 99 RMS(Cart)= 0.00051340 RMS(Int)= 0.25019646 Iteration100 RMS(Cart)= 0.00070457 RMS(Int)= 0.28662048 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00678387 RMS(Int)= 0.03654211 Iteration 2 RMS(Cart)= 0.00026293 RMS(Int)= 0.03638464 Iteration 3 RMS(Cart)= 0.00025951 RMS(Int)= 0.03622922 Iteration 4 RMS(Cart)= 0.00025616 RMS(Int)= 0.03607581 Iteration 5 RMS(Cart)= 0.00025289 RMS(Int)= 0.03592435 Iteration 6 RMS(Cart)= 0.00024968 RMS(Int)= 0.03577480 Iteration 7 RMS(Cart)= 0.00024654 RMS(Int)= 0.03562714 Iteration 8 RMS(Cart)= 0.00024346 RMS(Int)= 0.03548131 Iteration 9 RMS(Cart)= 0.00024045 RMS(Int)= 0.03533729 Iteration 10 RMS(Cart)= 0.00023750 RMS(Int)= 0.03519502 Iteration 11 RMS(Cart)= 0.00023461 RMS(Int)= 0.03505449 Iteration 12 RMS(Cart)= 0.00023178 RMS(Int)= 0.03491565 Iteration 13 RMS(Cart)= 0.00022900 RMS(Int)= 0.03477847 Iteration 14 RMS(Cart)= 0.00022628 RMS(Int)= 0.03464292 Iteration 15 RMS(Cart)= 0.00022361 RMS(Int)= 0.03450896 Iteration 16 RMS(Cart)= 0.00022100 RMS(Int)= 0.03437656 Iteration 17 RMS(Cart)= 0.00021843 RMS(Int)= 0.03424570 Iteration 18 RMS(Cart)= 0.00021592 RMS(Int)= 0.03411635 Iteration 19 RMS(Cart)= 0.00021345 RMS(Int)= 0.03398847 Iteration 20 RMS(Cart)= 0.00021103 RMS(Int)= 0.03386204 Iteration 21 RMS(Cart)= 0.00020865 RMS(Int)= 0.03373703 Iteration 22 RMS(Cart)= 0.00020632 RMS(Int)= 0.03361341 Iteration 23 RMS(Cart)= 0.00020403 RMS(Int)= 0.03349116 Iteration 24 RMS(Cart)= 0.00020178 RMS(Int)= 0.03337026 Iteration 25 RMS(Cart)= 0.00019958 RMS(Int)= 0.03325068 Iteration 26 RMS(Cart)= 0.00019741 RMS(Int)= 0.03313239 Iteration 27 RMS(Cart)= 0.00019528 RMS(Int)= 0.03301538 Iteration 28 RMS(Cart)= 0.00019319 RMS(Int)= 0.03289962 Iteration 29 RMS(Cart)= 0.00019114 RMS(Int)= 0.03278508 Iteration 30 RMS(Cart)= 0.00018912 RMS(Int)= 0.03267175 Iteration 31 RMS(Cart)= 0.00018714 RMS(Int)= 0.03255961 Iteration 32 RMS(Cart)= 0.00018363 RMS(Int)= 0.53974123 Iteration 33 RMS(Cart)= 0.04741525 RMS(Int)= 0.53789043 Iteration 34 RMS(Cart)= 0.00081336 RMS(Int)= 0.50365063 Iteration 35 RMS(Cart)= 0.00048910 RMS(Int)= 0.46950437 Iteration 36 RMS(Cart)= 0.00059042 RMS(Int)= 0.43704392 Iteration 37 RMS(Cart)= 0.00057927 RMS(Int)= 0.41254578 Iteration 38 RMS(Cart)= 0.00023955 RMS(Int)= 0.40550371 Iteration 39 RMS(Cart)= 0.00013222 RMS(Int)= 0.40193600 Iteration 40 RMS(Cart)= 0.00011320 RMS(Int)= 0.39891980 Iteration 41 RMS(Cart)= 0.00010592 RMS(Int)= 0.39610403 Iteration 42 RMS(Cart)= 0.00010242 RMS(Int)= 0.39337591 Iteration 43 RMS(Cart)= 0.00010064 RMS(Int)= 0.39067930 Iteration 44 RMS(Cart)= 0.00009987 RMS(Int)= 0.38797425 Iteration 45 RMS(Cart)= 0.00009980 RMS(Int)= 0.38521977 Iteration 46 RMS(Cart)= 0.00010031 RMS(Int)= 0.38235633 Iteration 47 RMS(Cart)= 0.00010145 RMS(Int)= 0.37926472 Iteration 48 RMS(Cart)= 0.00010353 RMS(Int)= 0.37558734 Iteration 49 RMS(Cart)= 0.00010759 RMS(Int)= 0.36843849 Iteration 50 RMS(Cart)= 0.00012253 RMS(Int)= 0.16923518 Iteration 51 RMS(Cart)= 0.00082946 RMS(Int)= 0.36957499 Iteration 52 RMS(Cart)= 0.00016882 RMS(Int)= 0.36669310 Iteration 53 RMS(Cart)= 0.00016575 RMS(Int)= 0.36359675 Iteration 54 RMS(Cart)= 0.00016405 RMS(Int)= 0.35997853 Iteration 55 RMS(Cart)= 0.00016449 RMS(Int)= 0.35386734 Iteration 56 RMS(Cart)= 0.00017361 RMS(Int)= 0.18269792 Iteration 57 RMS(Cart)= 0.00079107 RMS(Int)= 0.35606693 Iteration 58 RMS(Cart)= 0.00020929 RMS(Int)= 0.35291981 Iteration 59 RMS(Cart)= 0.00020511 RMS(Int)= 0.34918291 Iteration 60 RMS(Cart)= 0.00020360 RMS(Int)= 0.34214254 Iteration 61 RMS(Cart)= 0.00021412 RMS(Int)= 0.19523435 Iteration 62 RMS(Cart)= 0.00075509 RMS(Int)= 0.34335023 Iteration 63 RMS(Cart)= 0.00024752 RMS(Int)= 0.33972449 Iteration 64 RMS(Cart)= 0.00024286 RMS(Int)= 0.33379787 Iteration 65 RMS(Cart)= 0.00024735 RMS(Int)= 0.20221010 Iteration 66 RMS(Cart)= 0.00073137 RMS(Int)= 0.33642956 Iteration 67 RMS(Cart)= 0.00027160 RMS(Int)= 0.33253847 Iteration 68 RMS(Cart)= 0.00026650 RMS(Int)= 0.32380447 Iteration 69 RMS(Cart)= 0.00028015 RMS(Int)= 0.21418727 Iteration 70 RMS(Cart)= 0.00069706 RMS(Int)= 0.32398142 Iteration 71 RMS(Cart)= 0.00030823 RMS(Int)= 0.31835790 Iteration 72 RMS(Cart)= 0.00030781 RMS(Int)= 0.21666734 Iteration 73 RMS(Cart)= 0.00068305 RMS(Int)= 0.32191223 Iteration 74 RMS(Cart)= 0.00032064 RMS(Int)= 0.31691726 Iteration 75 RMS(Cart)= 0.00031694 RMS(Int)= 0.21333586 Iteration 76 RMS(Cart)= 0.00069144 RMS(Int)= 0.32544220 Iteration 77 RMS(Cart)= 0.00031118 RMS(Int)= 0.32106896 Iteration 78 RMS(Cart)= 0.00030583 RMS(Int)= 0.26057460 Iteration 79 RMS(Cart)= 0.00051589 RMS(Int)= 0.27837472 Iteration 80 RMS(Cart)= 0.00048100 RMS(Int)= 0.23175448 Iteration 81 RMS(Cart)= 0.00062388 RMS(Int)= 0.30715520 Iteration 82 RMS(Cart)= 0.00037753 RMS(Int)= 0.30119893 Iteration 83 RMS(Cart)= 0.00037430 RMS(Int)= 0.23459389 Iteration 84 RMS(Cart)= 0.00062224 RMS(Int)= 0.30368731 Iteration 85 RMS(Cart)= 0.00038195 RMS(Int)= 0.29195531 Iteration 86 RMS(Cart)= 0.00040059 RMS(Int)= 0.24642912 Iteration 87 RMS(Cart)= 0.00058946 RMS(Int)= 0.29007216 Iteration 88 RMS(Cart)= 0.00042051 RMS(Int)= 0.24465682 Iteration 89 RMS(Cart)= 0.00058447 RMS(Int)= 0.29362259 Iteration 90 RMS(Cart)= 0.00041853 RMS(Int)= 0.25185162 Iteration 91 RMS(Cart)= 0.00054990 RMS(Int)= 0.28704874 Iteration 92 RMS(Cart)= 0.00044913 RMS(Int)= 0.27206323 Iteration 93 RMS(Cart)= 0.00047603 RMS(Int)= 0.26650787 Iteration 94 RMS(Cart)= 0.00051960 RMS(Int)= 0.26521777 Iteration 95 RMS(Cart)= 0.00050406 RMS(Int)= 0.27308147 Iteration 96 RMS(Cart)= 0.00049333 RMS(Int)= 0.25826205 Iteration 97 RMS(Cart)= 0.00053096 RMS(Int)= 0.28015443 Iteration 98 RMS(Cart)= 0.00046869 RMS(Int)= 0.23970359 Iteration 99 RMS(Cart)= 0.00059651 RMS(Int)= 0.29909797 Iteration100 RMS(Cart)= 0.00040465 RMS(Int)= 0.29066306 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 2.04D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00666191 RMS(Int)= 0.03460315 Iteration 2 RMS(Cart)= 0.00023554 RMS(Int)= 0.03446714 Iteration 3 RMS(Cart)= 0.00023276 RMS(Int)= 0.03433274 Iteration 4 RMS(Cart)= 0.00023003 RMS(Int)= 0.03419991 Iteration 5 RMS(Cart)= 0.00022736 RMS(Int)= 0.03406863 Iteration 6 RMS(Cart)= 0.00022473 RMS(Int)= 0.03393886 Iteration 7 RMS(Cart)= 0.00022216 RMS(Int)= 0.03381057 Iteration 8 RMS(Cart)= 0.00021963 RMS(Int)= 0.03368374 Iteration 9 RMS(Cart)= 0.00021716 RMS(Int)= 0.03355833 Iteration 10 RMS(Cart)= 0.00021472 RMS(Int)= 0.03343433 Iteration 11 RMS(Cart)= 0.00021234 RMS(Int)= 0.03331171 Iteration 12 RMS(Cart)= 0.00020999 RMS(Int)= 0.03319043 Iteration 13 RMS(Cart)= 0.00020769 RMS(Int)= 0.03307048 Iteration 14 RMS(Cart)= 0.00020544 RMS(Int)= 0.03295184 Iteration 15 RMS(Cart)= 0.00020322 RMS(Int)= 0.03283447 Iteration 16 RMS(Cart)= 0.00020104 RMS(Int)= 0.03271836 Iteration 17 RMS(Cart)= 0.00019890 RMS(Int)= 0.03260349 Iteration 18 RMS(Cart)= 0.00019680 RMS(Int)= 0.03248982 Iteration 19 RMS(Cart)= 0.00019473 RMS(Int)= 0.03237735 Iteration 20 RMS(Cart)= 0.00019270 RMS(Int)= 0.03226605 Iteration 21 RMS(Cart)= 0.00019071 RMS(Int)= 0.03215590 Iteration 22 RMS(Cart)= 0.00018875 RMS(Int)= 0.03204688 Iteration 23 RMS(Cart)= 0.00018682 RMS(Int)= 0.03193897 Iteration 24 RMS(Cart)= 0.00018493 RMS(Int)= 0.03183215 Iteration 25 RMS(Cart)= 0.00018306 RMS(Int)= 0.03172641 Iteration 26 RMS(Cart)= 0.00018123 RMS(Int)= 0.03162172 Iteration 27 RMS(Cart)= 0.00017943 RMS(Int)= 0.03151808 Iteration 28 RMS(Cart)= 0.00017766 RMS(Int)= 0.03141545 Iteration 29 RMS(Cart)= 0.00017591 RMS(Int)= 0.03131383 Iteration 30 RMS(Cart)= 0.00017420 RMS(Int)= 0.03121320 Iteration 31 RMS(Cart)= 0.00017251 RMS(Int)= 0.03111355 Iteration 32 RMS(Cart)= 0.00017085 RMS(Int)= 0.03101485 Iteration 33 RMS(Cart)= 0.00016922 RMS(Int)= 0.03091709 Iteration 34 RMS(Cart)= 0.00016761 RMS(Int)= 0.03082026 Iteration 35 RMS(Cart)= 0.00016603 RMS(Int)= 0.03072435 Iteration 36 RMS(Cart)= 0.00016447 RMS(Int)= 0.03062933 Iteration 37 RMS(Cart)= 0.00016294 RMS(Int)= 0.03053520 Iteration 38 RMS(Cart)= 0.00016143 RMS(Int)= 0.03044194 Iteration 39 RMS(Cart)= 0.00015994 RMS(Int)= 0.03034953 Iteration 40 RMS(Cart)= 0.00015848 RMS(Int)= 0.03025797 Iteration 41 RMS(Cart)= 0.00015703 RMS(Int)= 0.03016725 Iteration 42 RMS(Cart)= 0.00015561 RMS(Int)= 0.03007734 Iteration 43 RMS(Cart)= 0.00015421 RMS(Int)= 0.02998824 Iteration 44 RMS(Cart)= 0.00015284 RMS(Int)= 0.02989993 Iteration 45 RMS(Cart)= 0.00015148 RMS(Int)= 0.02981241 Iteration 46 RMS(Cart)= 0.00015014 RMS(Int)= 0.02972566 Iteration 47 RMS(Cart)= 0.00014882 RMS(Int)= 0.02963968 Iteration 48 RMS(Cart)= 0.00014752 RMS(Int)= 0.02955444 Iteration 49 RMS(Cart)= 0.00014624 RMS(Int)= 0.02946994 Iteration 50 RMS(Cart)= 0.00014498 RMS(Int)= 0.02938617 Iteration 51 RMS(Cart)= 0.00014374 RMS(Int)= 0.02930311 Iteration 52 RMS(Cart)= 0.00014251 RMS(Int)= 0.02922077 Iteration 53 RMS(Cart)= 0.00014130 RMS(Int)= 0.02913912 Iteration 54 RMS(Cart)= 0.00014010 RMS(Int)= 0.53955981 Iteration 55 RMS(Cart)= 0.04514328 RMS(Int)= 0.53863891 Iteration 56 RMS(Cart)= 0.00074588 RMS(Int)= 0.50442639 Iteration 57 RMS(Cart)= 0.00038381 RMS(Int)= 0.47026205 Iteration 58 RMS(Cart)= 0.00045775 RMS(Int)= 0.43769792 Iteration 59 RMS(Cart)= 0.00045513 RMS(Int)= 0.41263125 Iteration 60 RMS(Cart)= 0.00019658 RMS(Int)= 0.40509482 Iteration 61 RMS(Cart)= 0.00010362 RMS(Int)= 0.40147238 Iteration 62 RMS(Cart)= 0.00008818 RMS(Int)= 0.39844517 Iteration 63 RMS(Cart)= 0.00008237 RMS(Int)= 0.39562429 Iteration 64 RMS(Cart)= 0.00007957 RMS(Int)= 0.39289362 Iteration 65 RMS(Cart)= 0.00007815 RMS(Int)= 0.39019608 Iteration 66 RMS(Cart)= 0.00007752 RMS(Int)= 0.38749150 Iteration 67 RMS(Cart)= 0.00007744 RMS(Int)= 0.38473920 Iteration 68 RMS(Cart)= 0.00007782 RMS(Int)= 0.38188081 Iteration 69 RMS(Cart)= 0.00007868 RMS(Int)= 0.37880073 Iteration 70 RMS(Cart)= 0.00008039 RMS(Int)= 0.37515463 Iteration 71 RMS(Cart)= 0.00007420 RMS(Int)= 0.36962741 Iteration 72 RMS(Cart)= 0.00009152 RMS(Int)= 0.16681295 Iteration 73 RMS(Cart)= 0.00064485 RMS(Int)= 0.37195419 Iteration 74 RMS(Cart)= 0.00012510 RMS(Int)= 0.36912150 Iteration 75 RMS(Cart)= 0.00012284 RMS(Int)= 0.36612417 Iteration 76 RMS(Cart)= 0.00012152 RMS(Int)= 0.36276180 Iteration 77 RMS(Cart)= 0.00012142 RMS(Int)= 0.35818398 Iteration 78 RMS(Cart)= 0.00012469 RMS(Int)= 0.16106673 Iteration 79 RMS(Cart)= 0.00065439 RMS(Int)= 0.37781681 Iteration 80 RMS(Cart)= 0.00011433 RMS(Int)= 0.37506250 Iteration 81 RMS(Cart)= 0.00011229 RMS(Int)= 0.37221513 Iteration 82 RMS(Cart)= 0.00011095 RMS(Int)= 0.36918249 Iteration 83 RMS(Cart)= 0.00011045 RMS(Int)= 0.36572127 Iteration 84 RMS(Cart)= 0.00011130 RMS(Int)= 0.36060299 Iteration 85 RMS(Cart)= 0.00011653 RMS(Int)= 0.17276405 Iteration 86 RMS(Cart)= 0.00063137 RMS(Int)= 0.36603460 Iteration 87 RMS(Cart)= 0.00013915 RMS(Int)= 0.36312384 Iteration 88 RMS(Cart)= 0.00013637 RMS(Int)= 0.35997014 Iteration 89 RMS(Cart)= 0.00013478 RMS(Int)= 0.35619156 Iteration 90 RMS(Cart)= 0.00013512 RMS(Int)= 0.34849218 Iteration 91 RMS(Cart)= 0.00014610 RMS(Int)= 0.18916675 Iteration 92 RMS(Cart)= 0.00059770 RMS(Int)= 0.34934253 Iteration 93 RMS(Cart)= 0.00017528 RMS(Int)= 0.34595663 Iteration 94 RMS(Cart)= 0.00017196 RMS(Int)= 0.34136981 Iteration 95 RMS(Cart)= 0.00017249 RMS(Int)= 0.17260116 Iteration 96 RMS(Cart)= 0.00063042 RMS(Int)= 0.36626824 Iteration 97 RMS(Cart)= 0.00013987 RMS(Int)= 0.36337577 Iteration 98 RMS(Cart)= 0.00013695 RMS(Int)= 0.36026132 Iteration 99 RMS(Cart)= 0.00013523 RMS(Int)= 0.35659860 Iteration100 RMS(Cart)= 0.00013518 RMS(Int)= 0.35015617 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00656400 RMS(Int)= 0.03303712 Iteration 2 RMS(Cart)= 0.00021431 RMS(Int)= 0.03291723 Iteration 3 RMS(Cart)= 0.00021198 RMS(Int)= 0.03279864 Iteration 4 RMS(Cart)= 0.00020969 RMS(Int)= 0.03268133 Iteration 5 RMS(Cart)= 0.00020745 RMS(Int)= 0.03256527 Iteration 6 RMS(Cart)= 0.00020524 RMS(Int)= 0.03245045 Iteration 7 RMS(Cart)= 0.00020307 RMS(Int)= 0.03233684 Iteration 8 RMS(Cart)= 0.00020094 RMS(Int)= 0.03222442 Iteration 9 RMS(Cart)= 0.00019884 RMS(Int)= 0.03211317 Iteration 10 RMS(Cart)= 0.00019679 RMS(Int)= 0.03200307 Iteration 11 RMS(Cart)= 0.00019476 RMS(Int)= 0.03189411 Iteration 12 RMS(Cart)= 0.00019277 RMS(Int)= 0.03178625 Iteration 13 RMS(Cart)= 0.00019082 RMS(Int)= 0.03167949 Iteration 14 RMS(Cart)= 0.00018890 RMS(Int)= 0.03157380 Iteration 15 RMS(Cart)= 0.00018701 RMS(Int)= 0.03146916 Iteration 16 RMS(Cart)= 0.00018515 RMS(Int)= 0.03136557 Iteration 17 RMS(Cart)= 0.00018332 RMS(Int)= 0.03126299 Iteration 18 RMS(Cart)= 0.00018152 RMS(Int)= 0.03116143 Iteration 19 RMS(Cart)= 0.00017975 RMS(Int)= 0.03106085 Iteration 20 RMS(Cart)= 0.00017801 RMS(Int)= 0.03096124 Iteration 21 RMS(Cart)= 0.00017630 RMS(Int)= 0.03086259 Iteration 22 RMS(Cart)= 0.00017461 RMS(Int)= 0.03076488 Iteration 23 RMS(Cart)= 0.00017296 RMS(Int)= 0.03066810 Iteration 24 RMS(Cart)= 0.00017132 RMS(Int)= 0.03057224 Iteration 25 RMS(Cart)= 0.00016972 RMS(Int)= 0.03047727 Iteration 26 RMS(Cart)= 0.00016813 RMS(Int)= 0.03038318 Iteration 27 RMS(Cart)= 0.00016658 RMS(Int)= 0.03028997 Iteration 28 RMS(Cart)= 0.00016504 RMS(Int)= 0.03019761 Iteration 29 RMS(Cart)= 0.00016353 RMS(Int)= 0.03010610 Iteration 30 RMS(Cart)= 0.00016204 RMS(Int)= 0.03001542 Iteration 31 RMS(Cart)= 0.00016058 RMS(Int)= 0.02992556 Iteration 32 RMS(Cart)= 0.00015913 RMS(Int)= 0.02983651 Iteration 33 RMS(Cart)= 0.00015771 RMS(Int)= 0.02974825 Iteration 34 RMS(Cart)= 0.00015631 RMS(Int)= 0.02966077 Iteration 35 RMS(Cart)= 0.00015493 RMS(Int)= 0.02957407 Iteration 36 RMS(Cart)= 0.00015357 RMS(Int)= 0.02948813 Iteration 37 RMS(Cart)= 0.00015223 RMS(Int)= 0.02940293 Iteration 38 RMS(Cart)= 0.00015091 RMS(Int)= 0.02931848 Iteration 39 RMS(Cart)= 0.00014961 RMS(Int)= 0.02923475 Iteration 40 RMS(Cart)= 0.00014832 RMS(Int)= 0.02915174 Iteration 41 RMS(Cart)= 0.00014706 RMS(Int)= 0.02906943 Iteration 42 RMS(Cart)= 0.00014581 RMS(Int)= 0.02898783 Iteration 43 RMS(Cart)= 0.00014458 RMS(Int)= 0.02890691 Iteration 44 RMS(Cart)= 0.00014337 RMS(Int)= 0.02882667 Iteration 45 RMS(Cart)= 0.00014217 RMS(Int)= 0.02874710 Iteration 46 RMS(Cart)= 0.00014099 RMS(Int)= 0.02866819 Iteration 47 RMS(Cart)= 0.00013983 RMS(Int)= 0.02858993 Iteration 48 RMS(Cart)= 0.00013868 RMS(Int)= 0.02851231 Iteration 49 RMS(Cart)= 0.00013755 RMS(Int)= 0.02843532 Iteration 50 RMS(Cart)= 0.00013644 RMS(Int)= 0.02835895 Iteration 51 RMS(Cart)= 0.00013533 RMS(Int)= 0.02828321 Iteration 52 RMS(Cart)= 0.00013425 RMS(Int)= 0.02820807 Iteration 53 RMS(Cart)= 0.00013318 RMS(Int)= 0.02813353 Iteration 54 RMS(Cart)= 0.00013212 RMS(Int)= 0.02805958 Iteration 55 RMS(Cart)= 0.00013107 RMS(Int)= 0.02798621 Iteration 56 RMS(Cart)= 0.00013004 RMS(Int)= 0.02791342 Iteration 57 RMS(Cart)= 0.00012903 RMS(Int)= 0.02784120 Iteration 58 RMS(Cart)= 0.00012802 RMS(Int)= 0.02776954 Iteration 59 RMS(Cart)= 0.00012703 RMS(Int)= 0.02769844 Iteration 60 RMS(Cart)= 0.00012605 RMS(Int)= 0.02762788 Iteration 61 RMS(Cart)= 0.00012509 RMS(Int)= 0.02755786 Iteration 62 RMS(Cart)= 0.00012413 RMS(Int)= 0.02748838 Iteration 63 RMS(Cart)= 0.00012319 RMS(Int)= 0.02741942 Iteration 64 RMS(Cart)= 0.00012226 RMS(Int)= 0.02735098 Iteration 65 RMS(Cart)= 0.00012135 RMS(Int)= 0.02728305 Iteration 66 RMS(Cart)= 0.00012044 RMS(Int)= 0.02721564 Iteration 67 RMS(Cart)= 0.00011954 RMS(Int)= 0.02714872 Iteration 68 RMS(Cart)= 0.00011866 RMS(Int)= 0.02708230 Iteration 69 RMS(Cart)= 0.00011779 RMS(Int)= 0.02701636 Iteration 70 RMS(Cart)= 0.00011692 RMS(Int)= 0.02695091 Iteration 71 RMS(Cart)= 0.00011607 RMS(Int)= 0.02688593 Iteration 72 RMS(Cart)= 0.00011523 RMS(Int)= 0.02682143 Iteration 73 RMS(Cart)= 0.00011440 RMS(Int)= 0.02675739 Iteration 74 RMS(Cart)= 0.00011358 RMS(Int)= 0.02669381 Iteration 75 RMS(Cart)= 0.00011276 RMS(Int)= 0.02663068 Iteration 76 RMS(Cart)= 0.00011196 RMS(Int)= 0.02656801 Iteration 77 RMS(Cart)= 0.00011117 RMS(Int)= 0.02650577 Iteration 78 RMS(Cart)= 0.00011038 RMS(Int)= 0.02644398 Iteration 79 RMS(Cart)= 0.00010961 RMS(Int)= 0.02638262 Iteration 80 RMS(Cart)= 0.00010884 RMS(Int)= 0.02632169 Iteration 81 RMS(Cart)= 0.00010809 RMS(Int)= 0.02626118 Iteration 82 RMS(Cart)= 0.00010734 RMS(Int)= 0.02620108 Iteration 83 RMS(Cart)= 0.00010660 RMS(Int)= 0.02614141 Iteration 84 RMS(Cart)= 0.00010587 RMS(Int)= 0.02608214 Iteration 85 RMS(Cart)= 0.00010515 RMS(Int)= 0.02602327 Iteration 86 RMS(Cart)= 0.00010443 RMS(Int)= 0.02596481 Iteration 87 RMS(Cart)= 0.00010373 RMS(Int)= 0.02590674 Iteration 88 RMS(Cart)= 0.00010303 RMS(Int)= 0.02584906 Iteration 89 RMS(Cart)= 0.00010234 RMS(Int)= 0.02579176 Iteration 90 RMS(Cart)= 0.00010165 RMS(Int)= 0.02573485 Iteration 91 RMS(Cart)= 0.00010098 RMS(Int)= 0.02567832 Iteration 92 RMS(Cart)= 0.00010031 RMS(Int)= 0.02562216 Iteration 93 RMS(Cart)= 0.00009965 RMS(Int)= 0.02556637 Iteration 94 RMS(Cart)= 0.00009900 RMS(Int)= 0.02551095 Iteration 95 RMS(Cart)= 0.00009835 RMS(Int)= 0.02545588 Iteration 96 RMS(Cart)= 0.00009771 RMS(Int)= 0.02540118 Iteration 97 RMS(Cart)= 0.00009708 RMS(Int)= 0.02534683 Iteration 98 RMS(Cart)= 0.00009645 RMS(Int)= 0.02529282 Iteration 99 RMS(Cart)= 0.00009583 RMS(Int)= 0.02523917 Iteration100 RMS(Cart)= 0.00009522 RMS(Int)= 0.53936463 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 7.50D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00649125 RMS(Int)= 0.03189900 Iteration 2 RMS(Cart)= 0.00020022 RMS(Int)= 0.03178965 Iteration 3 RMS(Cart)= 0.00019817 RMS(Int)= 0.03168142 Iteration 4 RMS(Cart)= 0.00019616 RMS(Int)= 0.03157429 Iteration 5 RMS(Cart)= 0.00019418 RMS(Int)= 0.03146824 Iteration 6 RMS(Cart)= 0.00019223 RMS(Int)= 0.03136325 Iteration 7 RMS(Cart)= 0.00019031 RMS(Int)= 0.03125931 Iteration 8 RMS(Cart)= 0.00018843 RMS(Int)= 0.03115640 Iteration 9 RMS(Cart)= 0.00018657 RMS(Int)= 0.03105450 Iteration 10 RMS(Cart)= 0.00018475 RMS(Int)= 0.03095359 Iteration 11 RMS(Cart)= 0.00018295 RMS(Int)= 0.03085367 Iteration 12 RMS(Cart)= 0.00018119 RMS(Int)= 0.03075470 Iteration 13 RMS(Cart)= 0.00017945 RMS(Int)= 0.03065669 Iteration 14 RMS(Cart)= 0.00017774 RMS(Int)= 0.03055961 Iteration 15 RMS(Cart)= 0.00017606 RMS(Int)= 0.03046344 Iteration 16 RMS(Cart)= 0.00017440 RMS(Int)= 0.03036818 Iteration 17 RMS(Cart)= 0.00017277 RMS(Int)= 0.03027381 Iteration 18 RMS(Cart)= 0.00017117 RMS(Int)= 0.03018032 Iteration 19 RMS(Cart)= 0.00016959 RMS(Int)= 0.03008769 Iteration 20 RMS(Cart)= 0.00016803 RMS(Int)= 0.02999591 Iteration 21 RMS(Cart)= 0.00016650 RMS(Int)= 0.02990496 Iteration 22 RMS(Cart)= 0.00016499 RMS(Int)= 0.02981484 Iteration 23 RMS(Cart)= 0.00016350 RMS(Int)= 0.02972553 Iteration 24 RMS(Cart)= 0.00016204 RMS(Int)= 0.02963702 Iteration 25 RMS(Cart)= 0.00016060 RMS(Int)= 0.02954930 Iteration 26 RMS(Cart)= 0.00015917 RMS(Int)= 0.02946235 Iteration 27 RMS(Cart)= 0.00015777 RMS(Int)= 0.02937617 Iteration 28 RMS(Cart)= 0.00015639 RMS(Int)= 0.02929074 Iteration 29 RMS(Cart)= 0.00015503 RMS(Int)= 0.02920606 Iteration 30 RMS(Cart)= 0.00015369 RMS(Int)= 0.02912210 Iteration 31 RMS(Cart)= 0.00015237 RMS(Int)= 0.02903887 Iteration 32 RMS(Cart)= 0.00015107 RMS(Int)= 0.02895635 Iteration 33 RMS(Cart)= 0.00014978 RMS(Int)= 0.02887453 Iteration 34 RMS(Cart)= 0.00014852 RMS(Int)= 0.02879340 Iteration 35 RMS(Cart)= 0.00014727 RMS(Int)= 0.02871295 Iteration 36 RMS(Cart)= 0.00014604 RMS(Int)= 0.02863318 Iteration 37 RMS(Cart)= 0.00014482 RMS(Int)= 0.02855407 Iteration 38 RMS(Cart)= 0.00014363 RMS(Int)= 0.02847561 Iteration 39 RMS(Cart)= 0.00014244 RMS(Int)= 0.02839779 Iteration 40 RMS(Cart)= 0.00014128 RMS(Int)= 0.02832061 Iteration 41 RMS(Cart)= 0.00014013 RMS(Int)= 0.02824406 Iteration 42 RMS(Cart)= 0.00013900 RMS(Int)= 0.02816813 Iteration 43 RMS(Cart)= 0.00013788 RMS(Int)= 0.02809281 Iteration 44 RMS(Cart)= 0.00013677 RMS(Int)= 0.02801809 Iteration 45 RMS(Cart)= 0.00013569 RMS(Int)= 0.02794397 Iteration 46 RMS(Cart)= 0.00013461 RMS(Int)= 0.02787043 Iteration 47 RMS(Cart)= 0.00013355 RMS(Int)= 0.02779747 Iteration 48 RMS(Cart)= 0.00013250 RMS(Int)= 0.02772508 Iteration 49 RMS(Cart)= 0.00013147 RMS(Int)= 0.02765326 Iteration 50 RMS(Cart)= 0.00013045 RMS(Int)= 0.02758199 Iteration 51 RMS(Cart)= 0.00012945 RMS(Int)= 0.02751127 Iteration 52 RMS(Cart)= 0.00012845 RMS(Int)= 0.02744110 Iteration 53 RMS(Cart)= 0.00012747 RMS(Int)= 0.02737146 Iteration 54 RMS(Cart)= 0.00012650 RMS(Int)= 0.02730235 Iteration 55 RMS(Cart)= 0.00012555 RMS(Int)= 0.02723376 Iteration 56 RMS(Cart)= 0.00012460 RMS(Int)= 0.02716569 Iteration 57 RMS(Cart)= 0.00012367 RMS(Int)= 0.02709813 Iteration 58 RMS(Cart)= 0.00012275 RMS(Int)= 0.02703107 Iteration 59 RMS(Cart)= 0.00012184 RMS(Int)= 0.02696450 Iteration 60 RMS(Cart)= 0.00012094 RMS(Int)= 0.02689843 Iteration 61 RMS(Cart)= 0.00012005 RMS(Int)= 0.02683284 Iteration 62 RMS(Cart)= 0.00011917 RMS(Int)= 0.02676773 Iteration 63 RMS(Cart)= 0.00011831 RMS(Int)= 0.02670309 Iteration 64 RMS(Cart)= 0.00011745 RMS(Int)= 0.02663892 Iteration 65 RMS(Cart)= 0.00011661 RMS(Int)= 0.02657522 Iteration 66 RMS(Cart)= 0.00011577 RMS(Int)= 0.02651196 Iteration 67 RMS(Cart)= 0.00011495 RMS(Int)= 0.02644916 Iteration 68 RMS(Cart)= 0.00011413 RMS(Int)= 0.02638681 Iteration 69 RMS(Cart)= 0.00011332 RMS(Int)= 0.02632489 Iteration 70 RMS(Cart)= 0.00011253 RMS(Int)= 0.02626341 Iteration 71 RMS(Cart)= 0.00011174 RMS(Int)= 0.02620236 Iteration 72 RMS(Cart)= 0.00011096 RMS(Int)= 0.02614173 Iteration 73 RMS(Cart)= 0.00011019 RMS(Int)= 0.02608153 Iteration 74 RMS(Cart)= 0.00010943 RMS(Int)= 0.02602174 Iteration 75 RMS(Cart)= 0.00010868 RMS(Int)= 0.02596236 Iteration 76 RMS(Cart)= 0.00010794 RMS(Int)= 0.02590338 Iteration 77 RMS(Cart)= 0.00010720 RMS(Int)= 0.02584481 Iteration 78 RMS(Cart)= 0.00010648 RMS(Int)= 0.02578663 Iteration 79 RMS(Cart)= 0.00010576 RMS(Int)= 0.02572885 Iteration 80 RMS(Cart)= 0.00010505 RMS(Int)= 0.02567145 Iteration 81 RMS(Cart)= 0.00010435 RMS(Int)= 0.02561444 Iteration 82 RMS(Cart)= 0.00010365 RMS(Int)= 0.02555781 Iteration 83 RMS(Cart)= 0.00010296 RMS(Int)= 0.02550155 Iteration 84 RMS(Cart)= 0.00010228 RMS(Int)= 0.02544566 Iteration 85 RMS(Cart)= 0.00010161 RMS(Int)= 0.02539014 Iteration 86 RMS(Cart)= 0.00010095 RMS(Int)= 0.02533498 Iteration 87 RMS(Cart)= 0.00010029 RMS(Int)= 0.02528018 Iteration 88 RMS(Cart)= 0.00009964 RMS(Int)= 0.02522574 Iteration 89 RMS(Cart)= 0.00009900 RMS(Int)= 0.02517165 Iteration 90 RMS(Cart)= 0.00009836 RMS(Int)= 0.02511790 Iteration 91 RMS(Cart)= 0.00009773 RMS(Int)= 0.02506450 Iteration 92 RMS(Cart)= 0.00009711 RMS(Int)= 0.02501144 Iteration 93 RMS(Cart)= 0.00009649 RMS(Int)= 0.02495872 Iteration 94 RMS(Cart)= 0.00009588 RMS(Int)= 0.02490633 Iteration 95 RMS(Cart)= 0.00009528 RMS(Int)= 0.02485426 Iteration 96 RMS(Cart)= 0.00009468 RMS(Int)= 0.02480253 Iteration 97 RMS(Cart)= 0.00009409 RMS(Int)= 0.02475112 Iteration 98 RMS(Cart)= 0.00009351 RMS(Int)= 0.02470002 Iteration 99 RMS(Cart)= 0.00009293 RMS(Int)= 0.02464925 Iteration100 RMS(Cart)= 0.00009235 RMS(Int)= 0.02459878 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 6.97D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01588788 RMS(Int)= 0.54089737 XScale= 0.10977862 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00317758 RMS(Int)= 0.05679204 XScale= 25.01371990 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00317754 RMS(Int)= 0.05442962 XScale= 12.51332431 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00317745 RMS(Int)= 0.54127150 XScale= 0.10979576 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00292325 RMS(Int)= 0.54128491 XScale= 0.10979677 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00058465 RMS(Int)= 0.05399523 XScale= 11.45923220 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00058465 RMS(Int)= 0.54075930 XScale= 0.10993049 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00057997 RMS(Int)= 0.54070424 XScale= 0.10994187 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00011599 RMS(Int)= 0.05390908 XScale= 11.27031267 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00011599 RMS(Int)= 0.05382298 XScale= 11.08652706 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00011599 RMS(Int)= 0.05373710 XScale= 10.90451486 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00011599 RMS(Int)= 0.05365423 XScale= 10.67170474 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00011599 RMS(Int)= 0.54087318 XScale= 0.10990719 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00011525 RMS(Int)= 0.54086505 XScale= 0.10990887 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.05364274 XScale= 10.53631171 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.05367779 XScale= 9.68378440 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00002305 RMS(Int)= 0.53845622 XScale= 0.11040610 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.53845125 XScale= 0.11040713 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.05374569 XScale= 8.81635083 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.05412720 XScale= 6.35693616 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.46996799 XScale= 0.12669190 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.46986556 XScale= 0.12671988 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.05441440 XScale= 5.44902297 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.05505525 XScale= 4.31317959 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.05705185 XScale= 2.91424745 RedQX1 iteration 12 Try 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.07172315 XScale= 1.23308897 RedQX1 iteration 12 Try 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.48301627 XScale= 0.12322663 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.48300880 XScale= 0.12322856 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.08597459 XScale= 0.87708912 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.07367400 XScale= 1.16347324 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55222 -0.01715 -0.05514 -0.11714 -0.01618 4.53604 R2 4.31931 -0.01777 -0.04304 -0.06248 -0.00990 4.30941 R3 4.90373 0.00891 0.03245 0.01279 0.00426 4.90799 R4 4.59517 -0.01442 -0.01988 -0.06765 -0.00821 4.58697 R5 4.48805 -0.00616 -0.01845 -0.02286 -0.00389 4.48416 R6 4.95458 -0.00034 0.00457 0.01793 0.00212 4.95670 R7 4.25258 -0.00499 0.00168 -0.04397 -0.00394 4.24864 R8 4.53369 -0.01712 -0.08525 -0.12758 -0.01993 4.51376 A1 1.77191 0.00863 -0.05093 0.06105 0.00097 1.77289 A2 1.78548 0.00913 -0.04405 0.04906 0.00044 1.78592 A3 1.37615 -0.01052 0.04572 -0.05897 -0.00126 1.37488 A4 1.30707 0.02603 0.04320 0.02205 0.00614 1.31322 A5 3.13399 0.01716 0.00997 0.07065 0.00761 3.14159 A6 1.77305 -0.00664 -0.05569 -0.01169 -0.00634 1.76671 A7 1.82691 -0.00888 -0.03323 0.04860 0.00146 1.82838 A8 1.79978 0.00208 -0.02088 0.02808 0.00068 1.80046 A9 1.71228 -0.00016 -0.00249 0.01092 0.00079 1.71307 A10 1.42148 0.00533 -0.02590 0.01214 -0.00131 1.42017 A11 1.34964 -0.00725 0.04927 -0.05114 -0.00015 1.34949 A12 2.68322 0.01552 0.08892 -0.03691 0.00488 2.68810 A13 3.06192 -0.00741 0.04678 -0.04022 0.00063 3.06256 A14 2.77112 -0.00192 0.02336 -0.03900 -0.00146 2.76966 A15 3.14175 0.00000 0.00001 -0.00007 -0.00001 3.14175 A16 3.14267 0.00003 0.00024 0.00200 0.00021 3.14288 A17 3.14261 0.00003 0.00020 0.00241 0.00025 3.14286 D1 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00000 D2 3.14143 0.00000 -0.00001 0.00000 0.00000 3.14143 D3 -3.14130 0.00000 0.00002 -0.00001 0.29470 -2.84660 D4 -3.14052 0.00003 0.00024 0.00206 0.00022 -3.14030 D5 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 D6 0.00000 0.00000 0.00000 0.00007 0.00001 0.00000 D7 3.14159 0.00001 0.00000 0.00009 0.00001 -3.14159 D8 -3.14057 0.00003 0.00020 0.00234 0.00024 -3.14033 D9 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.026035 0.000450 NO RMS Force 0.009395 0.000300 NO Maximum Displacement 0.030735 0.001800 NO RMS Displacement 0.007463 0.001200 NO Predicted change in Energy=-1.242472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.386669 3.026675 0.002036 2 17 0 3.259550 -0.639153 -0.001835 3 17 0 -0.210441 2.421113 -0.000955 4 17 0 0.053679 -0.726430 0.000822 5 13 0 -1.970751 0.511472 -0.000014 6 13 0 1.868188 1.167648 -0.000096 7 17 0 -3.181126 2.406139 -0.000820 8 35 0 -3.589669 -1.244779 0.000851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.668033 0.000000 3 Cl 3.647727 4.626669 0.000000 4 Cl 5.019425 3.207061 3.158605 0.000000 5 Al 5.918463 5.355371 2.597195 2.372914 0.000000 6 Al 2.400369 2.280444 2.427317 2.622971 3.894614 7 Cl 6.597046 7.124333 2.970724 4.502994 2.248282 8 Br 8.180135 6.875943 4.985774 3.680036 2.388579 6 7 8 6 Al 0.000000 7 Cl 5.198984 0.000000 8 Br 5.967244 3.673705 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7021672 0.1585098 0.1293173 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1517.9493289243 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003050 -0.001528 0.000092 Rot= 1.000000 -0.000005 0.000002 -0.000017 Ang= 0.00 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.13094468 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.011574290 -0.010764785 0.000000348 2 17 -0.009926902 0.013442839 -0.000004422 3 17 0.024594466 -0.012414482 -0.000011128 4 17 -0.009259579 0.007048152 0.000013499 5 13 -0.015342265 0.000308401 0.000007778 6 13 0.015653290 0.003508591 -0.000003653 7 17 -0.006650189 -0.010130170 0.000004589 8 35 0.012505469 0.009001454 -0.000007011 ------------------------------------------------------------------- Cartesian Forces: Max 0.024594466 RMS 0.009790719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024060800 RMS 0.008757080 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.35D-03 DEPred=-1.24D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.9036D+00 8.8943D-01 Trust test= 1.09D+00 RLast= 2.96D-01 DXMaxT set to 2.92D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00554 0.00776 0.00779 0.01393 Eigenvalues --- 0.09415 0.11195 0.12597 0.14381 0.16086 Eigenvalues --- 0.16212 0.17588 0.19715 0.23098 0.24647 Eigenvalues --- 0.28538 0.34020 0.52149 RFO step: Lambda=-7.37162244D-03 EMin= 5.15824713D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00305940 RMS(Int)= 0.05057626 Iteration 2 RMS(Cart)= 0.00352467 RMS(Int)= 0.03716534 New curvilinear step failed, DQL= 3.08D+00 SP=-4.35D-01. ITry= 1 IFail=1 DXMaxC= 1.80D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00283846 RMS(Int)= 0.05138404 Iteration 2 RMS(Cart)= 0.00321399 RMS(Int)= 0.03628306 Iteration 3 RMS(Cart)= 0.00782993 RMS(Int)= 0.02804187 SLEqS3 Cycle: 167 Max:0.381055E-01 RMS:0.152530E-01 Conv:0.300259E-03 Iteration 4 RMS(Cart)= 0.00004545 RMS(Int)= 0.53937681 Iteration 5 RMS(Cart)= 0.01746891 RMS(Int)= 0.50384494 Iteration 6 RMS(Cart)= 0.00062236 RMS(Int)= 0.50108782 Iteration 7 RMS(Cart)= 0.00056195 RMS(Int)= 0.49818424 Iteration 8 RMS(Cart)= 0.00052132 RMS(Int)= 0.49475891 Iteration 9 RMS(Cart)= 0.00048874 RMS(Int)= 0.48828880 Iteration 10 RMS(Cart)= 0.00046638 RMS(Int)= 0.05206423 Iteration 11 RMS(Cart)= 0.00171386 RMS(Int)= 0.48947679 Iteration 12 RMS(Cart)= 0.00051551 RMS(Int)= 0.48676227 Iteration 13 RMS(Cart)= 0.00047721 RMS(Int)= 0.48405919 Iteration 14 RMS(Cart)= 0.00044566 RMS(Int)= 0.48133233 Iteration 15 RMS(Cart)= 0.00041910 RMS(Int)= 0.47853855 Iteration 16 RMS(Cart)= 0.00039647 RMS(Int)= 0.47560657 Iteration 17 RMS(Cart)= 0.00037733 RMS(Int)= 0.47237599 Iteration 18 RMS(Cart)= 0.00036178 RMS(Int)= 0.46826781 Iteration 19 RMS(Cart)= 0.00035168 RMS(Int)= 0.44709022 Iteration 20 RMS(Cart)= 0.00042318 RMS(Int)= 0.09313909 Iteration 21 RMS(Cart)= 0.00153913 RMS(Int)= 0.44666164 Iteration 22 RMS(Cart)= 0.00048943 RMS(Int)= 0.44330319 Iteration 23 RMS(Cart)= 0.00047276 RMS(Int)= 0.43884858 Iteration 24 RMS(Cart)= 0.00046417 RMS(Int)= 0.02164819 New curvilinear step failed, DQL= 3.14D+00 SP=-6.94D-01. ITry= 2 IFail=1 DXMaxC= 8.30D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00261909 RMS(Int)= 0.05262994 Iteration 2 RMS(Cart)= 0.00297565 RMS(Int)= 0.03588140 Iteration 3 RMS(Cart)= 0.00416949 RMS(Int)= 0.02784882 SLEqS3 Cycle: 30 Max:0.895539E-01 RMS: 4780.03 Conv:0.147312E-01 Iteration 4 RMS(Cart)= 0.01577320 RMS(Int)= 0.02181719 SLEqS3 Cycle: 135 Max:0.299069E-02 RMS:0.824821E-03 Conv:0.471931E-03 Iteration 5 RMS(Cart)= 0.00003088 RMS(Int)= 0.53916088 Iteration 6 RMS(Cart)= 0.01366577 RMS(Int)= 0.53475485 Iteration 7 RMS(Cart)= 0.00036120 RMS(Int)= 0.50056459 Iteration 8 RMS(Cart)= 0.00016090 RMS(Int)= 0.49777787 Iteration 9 RMS(Cart)= 0.00015720 RMS(Int)= 0.49506553 Iteration 10 RMS(Cart)= 0.00015591 RMS(Int)= 0.49237220 Iteration 11 RMS(Cart)= 0.00015604 RMS(Int)= 0.48965566 Iteration 12 RMS(Cart)= 0.00015718 RMS(Int)= 0.48686773 Iteration 13 RMS(Cart)= 0.00015927 RMS(Int)= 0.48392932 Iteration 14 RMS(Cart)= 0.00016250 RMS(Int)= 0.48065576 Iteration 15 RMS(Cart)= 0.00016812 RMS(Int)= 0.47629638 Iteration 16 RMS(Cart)= 0.00017899 RMS(Int)= 0.02055672 Iteration 17 RMS(Cart)= 0.00073474 RMS(Int)= 0.52421458 Iteration 18 RMS(Cart)= 0.00016341 RMS(Int)= 0.49439977 Iteration 19 RMS(Cart)= 0.00013507 RMS(Int)= 0.49167442 Iteration 20 RMS(Cart)= 0.00013778 RMS(Int)= 0.48886059 Iteration 21 RMS(Cart)= 0.00014129 RMS(Int)= 0.48585806 Iteration 22 RMS(Cart)= 0.00014604 RMS(Int)= 0.48240129 Iteration 23 RMS(Cart)= 0.00015329 RMS(Int)= 0.47700909 Iteration 24 RMS(Cart)= 0.00017070 RMS(Int)= 0.06018869 Iteration 25 RMS(Cart)= 0.00153940 RMS(Int)= 0.48037746 Iteration 26 RMS(Cart)= 0.00025238 RMS(Int)= 0.47764177 Iteration 27 RMS(Cart)= 0.00024755 RMS(Int)= 0.47482795 Iteration 28 RMS(Cart)= 0.00024426 RMS(Int)= 0.47186056 Iteration 29 RMS(Cart)= 0.00024261 RMS(Int)= 0.46856009 Iteration 30 RMS(Cart)= 0.00024362 RMS(Int)= 0.46421915 Iteration 31 RMS(Cart)= 0.00025079 RMS(Int)= 0.20465118 Iteration 32 RMS(Cart)= 0.00170454 RMS(Int)= 0.33489508 Iteration 33 RMS(Cart)= 0.00049584 RMS(Int)= 0.30868834 Iteration 34 RMS(Cart)= 0.00014629 RMS(Int)= 0.30595522 Iteration 35 RMS(Cart)= 0.00014508 RMS(Int)= 0.30326194 Iteration 36 RMS(Cart)= 0.00014539 RMS(Int)= 0.30056097 Iteration 37 RMS(Cart)= 0.00014674 RMS(Int)= 0.29780659 Iteration 38 RMS(Cart)= 0.00014896 RMS(Int)= 0.29493276 Iteration 39 RMS(Cart)= 0.00015217 RMS(Int)= 0.29180269 Iteration 40 RMS(Cart)= 0.00015716 RMS(Int)= 0.28796896 Iteration 41 RMS(Cart)= 0.00016546 RMS(Int)= 0.27798929 Iteration 42 RMS(Cart)= 0.00020643 RMS(Int)= 0.26091693 Iteration 43 RMS(Cart)= 0.00147560 RMS(Int)= 0.27830799 Iteration 44 RMS(Cart)= 0.00029406 RMS(Int)= 0.27543160 Iteration 45 RMS(Cart)= 0.00028851 RMS(Int)= 0.27234227 Iteration 46 RMS(Cart)= 0.00028496 RMS(Int)= 0.26874037 Iteration 47 RMS(Cart)= 0.00028478 RMS(Int)= 0.26276282 Iteration 48 RMS(Cart)= 0.00029921 RMS(Int)= 0.27407179 Iteration 49 RMS(Cart)= 0.00140763 RMS(Int)= 0.26518751 Iteration 50 RMS(Cart)= 0.00036349 RMS(Int)= 0.26208593 Iteration 51 RMS(Cart)= 0.00035559 RMS(Int)= 0.25847263 Iteration 52 RMS(Cart)= 0.00035183 RMS(Int)= 0.25252014 Iteration 53 RMS(Cart)= 0.00036291 RMS(Int)= 0.28414239 Iteration 54 RMS(Cart)= 0.00136159 RMS(Int)= 0.25506224 Iteration 55 RMS(Cart)= 0.00041702 RMS(Int)= 0.25168126 Iteration 56 RMS(Cart)= 0.00040802 RMS(Int)= 0.24711718 Iteration 57 RMS(Cart)= 0.00040746 RMS(Int)= 0.26213168 Iteration 58 RMS(Cart)= 0.00146478 RMS(Int)= 0.27731900 Iteration 59 RMS(Cart)= 0.00030841 RMS(Int)= 0.27447010 Iteration 60 RMS(Cart)= 0.00030145 RMS(Int)= 0.27143987 Iteration 61 RMS(Cart)= 0.00029686 RMS(Int)= 0.26799839 Iteration 62 RMS(Cart)= 0.00029537 RMS(Int)= 0.26305282 Iteration 63 RMS(Cart)= 0.00030319 RMS(Int)= 0.26876379 Iteration 64 RMS(Cart)= 0.00143471 RMS(Int)= 0.27062029 Iteration 65 RMS(Cart)= 0.00033973 RMS(Int)= 0.26765892 Iteration 66 RMS(Cart)= 0.00033191 RMS(Int)= 0.26439302 Iteration 67 RMS(Cart)= 0.00032733 RMS(Int)= 0.26024404 Iteration 68 RMS(Cart)= 0.00032861 RMS(Int)= 0.24068357 Iteration 69 RMS(Cart)= 0.00042386 RMS(Int)= 0.29861916 Iteration 70 RMS(Cart)= 0.00129703 RMS(Int)= 0.23994994 Iteration 71 RMS(Cart)= 0.00048873 RMS(Int)= 0.23522272 Iteration 72 RMS(Cart)= 0.00048442 RMS(Int)= 0.28810764 Iteration 73 RMS(Cart)= 0.00133401 RMS(Int)= 0.25128750 Iteration 74 RMS(Cart)= 0.00044450 RMS(Int)= 0.24789484 Iteration 75 RMS(Cart)= 0.00043392 RMS(Int)= 0.24329316 Iteration 76 RMS(Cart)= 0.00043216 RMS(Int)= 0.27066089 Iteration 77 RMS(Cart)= 0.00142340 RMS(Int)= 0.26877672 Iteration 78 RMS(Cart)= 0.00035148 RMS(Int)= 0.26579842 Iteration 79 RMS(Cart)= 0.00034325 RMS(Int)= 0.26249502 Iteration 80 RMS(Cart)= 0.00033809 RMS(Int)= 0.25821185 Iteration 81 RMS(Cart)= 0.00033962 RMS(Int)= 0.21483308 Iteration 82 RMS(Cart)= 0.00058853 RMS(Int)= 0.32465262 Iteration 83 RMS(Cart)= 0.00115614 RMS(Int)= 0.21270323 Iteration 84 RMS(Cart)= 0.00064096 RMS(Int)= 0.30310462 Iteration 85 RMS(Cart)= 0.00125102 RMS(Int)= 0.23629916 Iteration 86 RMS(Cart)= 0.00053077 RMS(Int)= 0.23233065 Iteration 87 RMS(Cart)= 0.00051910 RMS(Int)= 0.22231492 Iteration 88 RMS(Cart)= 0.00054793 RMS(Int)= 0.31643264 Iteration 89 RMS(Cart)= 0.00119468 RMS(Int)= 0.22195400 Iteration 90 RMS(Cart)= 0.00059483 RMS(Int)= 0.21314569 Iteration 91 RMS(Cart)= 0.00061158 RMS(Int)= 0.32534916 Iteration 92 RMS(Cart)= 0.00114139 RMS(Int)= 0.21291406 Iteration 93 RMS(Cart)= 0.00064957 RMS(Int)= 0.19266716 Iteration 94 RMS(Cart)= 0.00074007 RMS(Int)= 0.34664830 Iteration 95 RMS(Cart)= 0.00102408 RMS(Int)= 0.18885555 Iteration 96 RMS(Cart)= 0.00078512 RMS(Int)= 0.34881705 Iteration 97 RMS(Cart)= 0.00099416 RMS(Int)= 0.18911257 Iteration 98 RMS(Cart)= 0.00079802 RMS(Int)= 0.34482560 Iteration 99 RMS(Cart)= 0.00100639 RMS(Int)= 0.19409670 Iteration100 RMS(Cart)= 0.00077857 RMS(Int)= 0.03905478 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 8.38D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00240149 RMS(Int)= 0.05428326 Iteration 2 RMS(Cart)= 0.00274420 RMS(Int)= 0.03624661 Iteration 3 RMS(Cart)= 0.00324432 RMS(Int)= 0.02598285 SLEqS3 Cycle: 41 Max:0.320797E-01 RMS: 10020.5 Conv:0.305854E-01 New curvilinear step failed, DQL= 2.81D+00 SP=-1.58D-01. ITry= 4 IFail=1 DXMaxC= 2.33D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00218597 RMS(Int)= 0.05630762 Iteration 2 RMS(Cart)= 0.00251638 RMS(Int)= 0.03712237 Iteration 3 RMS(Cart)= 0.00255159 RMS(Int)= 0.02436086 New curvilinear step failed, DQL= 2.88D+00 SP=-3.67D-01. ITry= 5 IFail=1 DXMaxC= 2.00D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00197298 RMS(Int)= 0.05866409 Iteration 2 RMS(Cart)= 0.00229533 RMS(Int)= 0.03856197 Iteration 3 RMS(Cart)= 0.00198440 RMS(Int)= 0.02332604 Iteration 4 RMS(Cart)= 0.00358437 RMS(Int)= 0.01956168 SLEqS3 Cycle: 41 Max:0.664661E-01 RMS:0.261197E-01 Conv:0.341112E-03 Iteration 5 RMS(Cart)= 0.00014298 RMS(Int)= 0.01950509 SLEqS3 Cycle: 241 Max:0.768823E-01 RMS:0.261214E-01 Conv:0.816987E-07 SLEqS3 Cycle: 241 Max:0.777202E-01 RMS:0.261331E-01 Conv:0.816987E-07 Iteration 6 RMS(Cart)= 0.00949876 RMS(Int)= 0.01649085 SLEqS3 Cycle: 241 Max:0.240039E-01 RMS:0.884476E-02 Conv:0.563215E-05 SLEqS3 Cycle: 241 Max:0.815905E-01 RMS:0.259153E-01 Conv:0.563215E-05 Iteration 7 RMS(Cart)= 0.00255923 RMS(Int)= 0.01633428 SLEqS3 Cycle: 241 Max:0.221921E-01 RMS:0.852648E-02 Conv:0.957199E-06 SLEqS3 Cycle: 241 Max:0.819196E-01 RMS:0.257647E-01 Conv:0.957199E-06 Iteration 8 RMS(Cart)= 0.00102367 RMS(Int)= 0.01630762 SLEqS3 Cycle: 241 Max:0.741170E-01 RMS:0.239936E-01 Conv:0.209182E-06 SLEqS3 Cycle: 241 Max:0.817094E-01 RMS:0.256791E-01 Conv:0.209182E-06 Iteration 9 RMS(Cart)= 0.00044688 RMS(Int)= 0.01630124 SLEqS3 Cycle: 241 Max:0.219136E-01 RMS:0.846063E-02 Conv:0.763622E-06 SLEqS3 Cycle: 241 Max:0.815267E-01 RMS:0.256194E-01 Conv:0.763622E-06 Iteration 10 RMS(Cart)= 0.00036776 RMS(Int)= 0.01629798 SLEqS3 Cycle: 241 Max:0.813710E-01 RMS:0.255820E-01 Conv:0.107965E-06 SLEqS3 Cycle: 241 Max:0.642987E-01 RMS:0.230326E-01 Conv:0.107965E-06 Iteration 11 RMS(Cart)= 0.02595650 RMS(Int)= 0.01991080 SLEqS3 Cycle: 241 Max:0.226944E-01 RMS:0.758949E-02 Conv:0.530227E-03 SLEqS3 Cycle: 30 Max:0.644976E-01 RMS: 184.682 Conv:0.530227E-03 Iteration 12 RMS(Cart)= 0.00020092 RMS(Int)= 0.01988114 SLEqS3 Cycle: 241 Max:0.656955E-01 RMS:0.222043E-01 Conv:0.764318E-06 SLEqS3 Cycle: 241 Max:0.656955E-01 RMS:0.222043E-01 Conv:0.764318E-06 Iteration 13 RMS(Cart)= 0.00563109 RMS(Int)= 0.02142299 SLEqS3 Cycle: 241 Max:0.666187E-01 RMS:0.221639E-01 Conv:0.400564E-05 SLEqS3 Cycle: 241 Max:0.658286E-01 RMS:0.230058E-01 Conv:0.400564E-05 Iteration 14 RMS(Cart)= 0.01289533 RMS(Int)= 0.01823537 SLEqS3 Cycle: 241 Max:0.716757E-01 RMS:0.238042E-01 Conv:0.206206E-04 SLEqS3 Cycle: 241 Max:0.230174E-01 RMS:0.847115E-02 Conv:0.206206E-04 Iteration 15 RMS(Cart)= 0.00000613 RMS(Int)= 0.53908296 Iteration 16 RMS(Cart)= 0.01509826 RMS(Int)= 0.53546291 Iteration 17 RMS(Cart)= 0.00490879 RMS(Int)= 0.51479070 Iteration 18 RMS(Cart)= 0.00636324 RMS(Int)= 0.48570017 Iteration 19 RMS(Cart)= 0.00087204 RMS(Int)= 0.46296322 Iteration 20 RMS(Cart)= 0.00059124 RMS(Int)= 0.43349518 Iteration 21 RMS(Cart)= 0.00052827 RMS(Int)= 0.40156756 Iteration 22 RMS(Cart)= 0.00053729 RMS(Int)= 0.36734067 Iteration 23 RMS(Cart)= 0.00067104 RMS(Int)= 0.33448710 Iteration 24 RMS(Cart)= 0.00071370 RMS(Int)= 0.30864025 Iteration 25 RMS(Cart)= 0.00033545 RMS(Int)= 0.30022728 Iteration 26 RMS(Cart)= 0.00016424 RMS(Int)= 0.29656935 Iteration 27 RMS(Cart)= 0.00013870 RMS(Int)= 0.29352826 Iteration 28 RMS(Cart)= 0.00012932 RMS(Int)= 0.29070344 Iteration 29 RMS(Cart)= 0.00012490 RMS(Int)= 0.28797264 Iteration 30 RMS(Cart)= 0.00012271 RMS(Int)= 0.28527693 Iteration 31 RMS(Cart)= 0.00012178 RMS(Int)= 0.28257560 Iteration 32 RMS(Cart)= 0.00012172 RMS(Int)= 0.27982807 Iteration 33 RMS(Cart)= 0.00012239 RMS(Int)= 0.27697676 Iteration 34 RMS(Cart)= 0.00012382 RMS(Int)= 0.27390890 Iteration 35 RMS(Cart)= 0.00012631 RMS(Int)= 0.27029800 Iteration 36 RMS(Cart)= 0.00013117 RMS(Int)= 0.26381638 Iteration 37 RMS(Cart)= 0.00014718 RMS(Int)= 0.27353988 Iteration 38 RMS(Cart)= 0.00109065 RMS(Int)= 0.26543257 Iteration 39 RMS(Cart)= 0.00020768 RMS(Int)= 0.26260864 Iteration 40 RMS(Cart)= 0.00020353 RMS(Int)= 0.25962769 Iteration 41 RMS(Cart)= 0.00020080 RMS(Int)= 0.25630518 Iteration 42 RMS(Cart)= 0.00020018 RMS(Int)= 0.25190032 Iteration 43 RMS(Cart)= 0.00020439 RMS(Int)= 0.20366909 Iteration 44 RMS(Cart)= 0.00127427 RMS(Int)= 0.33550676 Iteration 45 RMS(Cart)= 0.00023323 RMS(Int)= 0.30358063 Iteration 46 RMS(Cart)= 0.00017455 RMS(Int)= 0.29872999 Iteration 47 RMS(Cart)= 0.00012260 RMS(Int)= 0.29555189 Iteration 48 RMS(Cart)= 0.00011256 RMS(Int)= 0.29269431 Iteration 49 RMS(Cart)= 0.00010910 RMS(Int)= 0.28995600 Iteration 50 RMS(Cart)= 0.00010801 RMS(Int)= 0.28725962 Iteration 51 RMS(Cart)= 0.00010812 RMS(Int)= 0.28455768 Iteration 52 RMS(Cart)= 0.00010901 RMS(Int)= 0.28180516 Iteration 53 RMS(Cart)= 0.00011055 RMS(Int)= 0.27893810 Iteration 54 RMS(Cart)= 0.00011281 RMS(Int)= 0.27582668 Iteration 55 RMS(Cart)= 0.00011628 RMS(Int)= 0.27206077 Iteration 56 RMS(Cart)= 0.00012216 RMS(Int)= 0.26346819 Iteration 57 RMS(Cart)= 0.00014684 RMS(Int)= 0.27484707 Iteration 58 RMS(Cart)= 0.00108736 RMS(Int)= 0.26406414 Iteration 59 RMS(Cart)= 0.00021089 RMS(Int)= 0.26121292 Iteration 60 RMS(Cart)= 0.00020675 RMS(Int)= 0.25817796 Iteration 61 RMS(Cart)= 0.00020415 RMS(Int)= 0.25472269 Iteration 62 RMS(Cart)= 0.00020399 RMS(Int)= 0.24968531 Iteration 63 RMS(Cart)= 0.00021074 RMS(Int)= 0.28298200 Iteration 64 RMS(Cart)= 0.00105530 RMS(Int)= 0.25604898 Iteration 65 RMS(Cart)= 0.00024393 RMS(Int)= 0.25310334 Iteration 66 RMS(Cart)= 0.00023838 RMS(Int)= 0.24987516 Iteration 67 RMS(Cart)= 0.00023509 RMS(Int)= 0.24586188 Iteration 68 RMS(Cart)= 0.00023566 RMS(Int)= 0.23339929 Iteration 69 RMS(Cart)= 0.00027362 RMS(Int)= 0.30529364 Iteration 70 RMS(Cart)= 0.00098168 RMS(Int)= 0.23320610 Iteration 71 RMS(Cart)= 0.00032358 RMS(Int)= 0.22936090 Iteration 72 RMS(Cart)= 0.00031809 RMS(Int)= 0.22120560 Iteration 73 RMS(Cart)= 0.00033333 RMS(Int)= 0.31679260 Iteration 74 RMS(Cart)= 0.00093425 RMS(Int)= 0.22169851 Iteration 75 RMS(Cart)= 0.00037269 RMS(Int)= 0.21712137 Iteration 76 RMS(Cart)= 0.00036789 RMS(Int)= 0.28791688 Iteration 77 RMS(Cart)= 0.00103592 RMS(Int)= 0.25118239 Iteration 78 RMS(Cart)= 0.00026454 RMS(Int)= 0.24817232 Iteration 79 RMS(Cart)= 0.00025811 RMS(Int)= 0.24479967 Iteration 80 RMS(Cart)= 0.00025442 RMS(Int)= 0.24023853 Iteration 81 RMS(Cart)= 0.00025643 RMS(Int)= 0.27240676 Iteration 82 RMS(Cart)= 0.00109035 RMS(Int)= 0.26670017 Iteration 83 RMS(Cart)= 0.00020729 RMS(Int)= 0.26390950 Iteration 84 RMS(Cart)= 0.00020285 RMS(Int)= 0.26099348 Iteration 85 RMS(Cart)= 0.00019975 RMS(Int)= 0.25781943 Iteration 86 RMS(Cart)= 0.00019844 RMS(Int)= 0.25395897 Iteration 87 RMS(Cart)= 0.00020035 RMS(Int)= 0.24484257 Iteration 88 RMS(Cart)= 0.00022475 RMS(Int)= 0.29348196 Iteration 89 RMS(Cart)= 0.00102385 RMS(Int)= 0.24525305 Iteration 90 RMS(Cart)= 0.00027858 RMS(Int)= 0.24198413 Iteration 91 RMS(Cart)= 0.00027296 RMS(Int)= 0.23785327 Iteration 92 RMS(Cart)= 0.00027195 RMS(Int)= 0.22071004 Iteration 93 RMS(Cart)= 0.00033034 RMS(Int)= 0.31817823 Iteration 94 RMS(Cart)= 0.00093329 RMS(Int)= 0.21997783 Iteration 95 RMS(Cart)= 0.00037531 RMS(Int)= 0.21469276 Iteration 96 RMS(Cart)= 0.00037388 RMS(Int)= 0.31893331 Iteration 97 RMS(Cart)= 0.00091790 RMS(Int)= 0.21993838 Iteration 98 RMS(Cart)= 0.00038712 RMS(Int)= 0.21572535 Iteration 99 RMS(Cart)= 0.00037985 RMS(Int)= 0.19520971 Iteration100 RMS(Cart)= 0.00045151 RMS(Int)= 0.34374523 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 6.34D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00176321 RMS(Int)= 0.06131391 Iteration 2 RMS(Cart)= 0.00208033 RMS(Int)= 0.04063208 Iteration 3 RMS(Cart)= 0.00156565 RMS(Int)= 0.02322545 Iteration 4 RMS(Cart)= 0.00292088 RMS(Int)= 0.01753502 SLEqS3 Cycle: 30 Max:0.527308E-01 RMS: 1503.25 Conv:0.422656E-02 Iteration 5 RMS(Cart)= 0.00266430 RMS(Int)= 0.01787165 SLEqS3 Cycle: 171 Max:0.218580E-01 RMS:0.849898E-02 Conv:0.245744E-04 Iteration 6 RMS(Cart)= 0.00000919 RMS(Int)= 0.01786367 SLEqS3 Cycle: 241 Max:0.219610E-02 RMS:0.566614E-03 Conv:0.925888E-03 SLEqS3 Cycle: 30 Max:0.605856E-01 RMS: 330.221 Conv:0.925888E-03 Iteration 7 RMS(Cart)= 0.00094036 RMS(Int)= 0.01737077 SLEqS3 Cycle: 241 Max:0.206652E-01 RMS:0.773920E-02 Conv:0.124395E-04 SLEqS3 Cycle: 241 Max:0.685597E-01 RMS:0.232256E-01 Conv:0.124395E-04 Iteration 8 RMS(Cart)= 0.00839429 RMS(Int)= 0.01470522 SLEqS3 Cycle: 15 Max:0.718238E-01 RMS: 54.8320 Conv:0.153815E-03 Iteration 9 RMS(Cart)= 0.00168358 RMS(Int)= 0.01462232 SLEqS3 Cycle: 241 Max:0.721577E-01 RMS:0.231091E-01 Conv:0.873054E-06 SLEqS3 Cycle: 241 Max:0.722350E-01 RMS:0.230899E-01 Conv:0.873054E-06 Iteration 10 RMS(Cart)= 0.00070842 RMS(Int)= 0.01460805 SLEqS3 Cycle: 241 Max:0.728486E-01 RMS:0.231454E-01 Conv:0.662390E-06 SLEqS3 Cycle: 241 Max:0.728340E-01 RMS:0.231372E-01 Conv:0.662390E-06 Iteration 11 RMS(Cart)= 0.00033820 RMS(Int)= 0.01460486 SLEqS3 Cycle: 241 Max:0.721089E-01 RMS:0.230060E-01 Conv:0.170776E-06 SLEqS3 Cycle: 241 Max:0.721011E-01 RMS:0.230034E-01 Conv:0.170776E-06 Iteration 12 RMS(Cart)= 0.00019429 RMS(Int)= 0.01460385 SLEqS3 Cycle: 241 Max:0.572770E-01 RMS:0.207686E-01 Conv:0.763438E-07 SLEqS3 Cycle: 241 Max:0.721140E-01 RMS:0.230109E-01 Conv:0.763438E-07 Iteration 13 RMS(Cart)= 0.00003966 RMS(Int)= 0.01460401 SLEqS3 Cycle: 241 Max:0.720923E-01 RMS:0.230036E-01 Conv:0.844442E-07 SLEqS3 Cycle: 241 Max:0.576259E-01 RMS:0.208029E-01 Conv:0.844442E-07 Iteration 14 RMS(Cart)= 0.02270968 RMS(Int)= 0.01774532 SLEqS3 Cycle: 241 Max:0.315709E-01 RMS:0.860222E-02 Conv:0.653327E-03 SLEqS3 Cycle: 201 Max:0.216189E-01 RMS:0.910157E-02 Conv:0.653327E-03 Iteration 15 RMS(Cart)= 0.00000731 RMS(Int)= 0.53904131 Iteration 16 RMS(Cart)= 0.01567135 RMS(Int)= 0.53395048 Iteration 17 RMS(Cart)= 0.00513476 RMS(Int)= 0.51624053 Iteration 18 RMS(Cart)= 0.00836599 RMS(Int)= 0.48468000 Iteration 19 RMS(Cart)= 0.00087342 RMS(Int)= 0.46469285 Iteration 20 RMS(Cart)= 0.00052137 RMS(Int)= 0.43547593 Iteration 21 RMS(Cart)= 0.00048158 RMS(Int)= 0.40450627 Iteration 22 RMS(Cart)= 0.00046192 RMS(Int)= 0.37022086 Iteration 23 RMS(Cart)= 0.00056150 RMS(Int)= 0.33675825 Iteration 24 RMS(Cart)= 0.00064559 RMS(Int)= 0.30798493 Iteration 25 RMS(Cart)= 0.00040863 RMS(Int)= 0.29503320 Iteration 26 RMS(Cart)= 0.00015368 RMS(Int)= 0.29111585 Iteration 27 RMS(Cart)= 0.00012464 RMS(Int)= 0.28800501 Iteration 28 RMS(Cart)= 0.00011492 RMS(Int)= 0.28515112 Iteration 29 RMS(Cart)= 0.00011047 RMS(Int)= 0.28240723 Iteration 30 RMS(Cart)= 0.00010826 RMS(Int)= 0.27970753 Iteration 31 RMS(Cart)= 0.00010726 RMS(Int)= 0.27700954 Iteration 32 RMS(Cart)= 0.00010708 RMS(Int)= 0.27427376 Iteration 33 RMS(Cart)= 0.00010754 RMS(Int)= 0.27144768 Iteration 34 RMS(Cart)= 0.00010866 RMS(Int)= 0.26843449 Iteration 35 RMS(Cart)= 0.00011063 RMS(Int)= 0.26497800 Iteration 36 RMS(Cart)= 0.00011435 RMS(Int)= 0.25969897 Iteration 37 RMS(Cart)= 0.00012427 RMS(Int)= 0.27524681 Iteration 38 RMS(Cart)= 0.00096755 RMS(Int)= 0.26370862 Iteration 39 RMS(Cart)= 0.00017091 RMS(Int)= 0.26093988 Iteration 40 RMS(Cart)= 0.00016752 RMS(Int)= 0.25806485 Iteration 41 RMS(Cart)= 0.00016523 RMS(Int)= 0.25497599 Iteration 42 RMS(Cart)= 0.00016423 RMS(Int)= 0.25136570 Iteration 43 RMS(Cart)= 0.00016553 RMS(Int)= 0.24524555 Iteration 44 RMS(Cart)= 0.00017618 RMS(Int)= 0.29142753 Iteration 45 RMS(Cart)= 0.00092061 RMS(Int)= 0.24740995 Iteration 46 RMS(Cart)= 0.00022052 RMS(Int)= 0.24439060 Iteration 47 RMS(Cart)= 0.00021565 RMS(Int)= 0.24099243 Iteration 48 RMS(Cart)= 0.00021317 RMS(Int)= 0.23630425 Iteration 49 RMS(Cart)= 0.00021599 RMS(Int)= 0.28792521 Iteration 50 RMS(Cart)= 0.00092798 RMS(Int)= 0.25106470 Iteration 51 RMS(Cart)= 0.00021208 RMS(Int)= 0.24814518 Iteration 52 RMS(Cart)= 0.00020718 RMS(Int)= 0.24497471 Iteration 53 RMS(Cart)= 0.00020414 RMS(Int)= 0.24115012 Iteration 54 RMS(Cart)= 0.00020400 RMS(Int)= 0.23288151 Iteration 55 RMS(Cart)= 0.00022116 RMS(Int)= 0.30511820 Iteration 56 RMS(Cart)= 0.00087946 RMS(Int)= 0.23349684 Iteration 57 RMS(Cart)= 0.00026483 RMS(Int)= 0.23003544 Iteration 58 RMS(Cart)= 0.00025925 RMS(Int)= 0.22510002 Iteration 59 RMS(Cart)= 0.00026057 RMS(Int)= 0.30523494 Iteration 60 RMS(Cart)= 0.00087257 RMS(Int)= 0.23368599 Iteration 61 RMS(Cart)= 0.00027003 RMS(Int)= 0.23038685 Iteration 62 RMS(Cart)= 0.00026369 RMS(Int)= 0.22616207 Iteration 63 RMS(Cart)= 0.00026183 RMS(Int)= 0.20146082 Iteration 64 RMS(Cart)= 0.00034395 RMS(Int)= 0.33746364 Iteration 65 RMS(Cart)= 0.00077240 RMS(Int)= 0.20005700 Iteration 66 RMS(Cart)= 0.00037930 RMS(Int)= 0.18673868 Iteration 67 RMS(Cart)= 0.00040943 RMS(Int)= 0.35187548 Iteration 68 RMS(Cart)= 0.00071666 RMS(Int)= 0.18527185 Iteration 69 RMS(Cart)= 0.00043683 RMS(Int)= 0.33838249 Iteration 70 RMS(Cart)= 0.00075136 RMS(Int)= 0.20052346 Iteration 71 RMS(Cart)= 0.00039403 RMS(Int)= 0.19545040 Iteration 72 RMS(Cart)= 0.00038814 RMS(Int)= 0.33584021 Iteration 73 RMS(Cart)= 0.00076315 RMS(Int)= 0.20295820 Iteration 74 RMS(Cart)= 0.00038259 RMS(Int)= 0.19789957 Iteration 75 RMS(Cart)= 0.00037733 RMS(Int)= 0.33326918 Iteration 76 RMS(Cart)= 0.00077278 RMS(Int)= 0.20554354 Iteration 77 RMS(Cart)= 0.00037280 RMS(Int)= 0.20075721 Iteration 78 RMS(Cart)= 0.00036694 RMS(Int)= 0.32399043 Iteration 79 RMS(Cart)= 0.00080553 RMS(Int)= 0.21493658 Iteration 80 RMS(Cart)= 0.00033906 RMS(Int)= 0.21094041 Iteration 81 RMS(Cart)= 0.00033174 RMS(Int)= 0.20028751 Iteration 82 RMS(Cart)= 0.00035301 RMS(Int)= 0.33810356 Iteration 83 RMS(Cart)= 0.00076645 RMS(Int)= 0.19978979 Iteration 84 RMS(Cart)= 0.00038357 RMS(Int)= 0.19033758 Iteration 85 RMS(Cart)= 0.00039701 RMS(Int)= 0.34785550 Iteration 86 RMS(Cart)= 0.00072910 RMS(Int)= 0.18984215 Iteration 87 RMS(Cart)= 0.00042201 RMS(Int)= 0.15333431 Iteration 88 RMS(Cart)= 0.00055068 RMS(Int)= 0.38568834 Iteration 89 RMS(Cart)= 0.00058945 RMS(Int)= 0.13586434 Iteration 90 RMS(Cart)= 0.00062131 RMS(Int)= 0.40303523 Iteration 91 RMS(Cart)= 0.00051794 RMS(Int)= 0.37035193 Iteration 92 RMS(Cart)= 0.00062082 RMS(Int)= 0.16861951 Iteration 93 RMS(Cart)= 0.00052232 RMS(Int)= 0.14753707 Iteration 94 RMS(Cart)= 0.00057825 RMS(Int)= 0.39134601 Iteration 95 RMS(Cart)= 0.00056506 RMS(Int)= 0.12398378 Iteration 96 RMS(Cart)= 0.00067757 RMS(Int)= 0.41503300 Iteration 97 RMS(Cart)= 0.00047204 RMS(Int)= 0.40619453 Iteration 98 RMS(Cart)= 0.00047737 RMS(Int)= 0.13189663 Iteration 99 RMS(Cart)= 0.00066295 RMS(Int)= 0.40520719 Iteration100 RMS(Cart)= 0.00049427 RMS(Int)= 0.12893870 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 5.61D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00155774 RMS(Int)= 0.06422028 Iteration 2 RMS(Cart)= 0.00187647 RMS(Int)= 0.04304911 Iteration 3 RMS(Cart)= 0.00136718 RMS(Int)= 0.02398382 Iteration 4 RMS(Cart)= 0.00225352 RMS(Int)= 0.01549800 SLEqS3 Cycle: 29 Max:0.500427E-01 RMS: 4542.91 Conv:0.125399E-01 Iteration 5 RMS(Cart)= 0.00438808 RMS(Int)= 0.01419812 SLEqS3 Cycle: 29 Max:0.590895E-01 RMS:0.207830E-01 Conv:0.296469E-03 Iteration 6 RMS(Cart)= 0.00367874 RMS(Int)= 0.01315751 SLEqS3 Cycle: 241 Max:0.634805E-01 RMS:0.207357E-01 Conv:0.682210E-05 SLEqS3 Cycle: 241 Max:0.628863E-01 RMS:0.207122E-01 Conv:0.682210E-05 Iteration 7 RMS(Cart)= 0.00203445 RMS(Int)= 0.01295834 SLEqS3 Cycle: 241 Max:0.166977E-01 RMS:0.628432E-02 Conv:0.561363E-06 SLEqS3 Cycle: 30 Max:0.627399E-01 RMS:0.213093 Conv:0.561363E-06 Iteration 8 RMS(Cart)= 0.00006306 RMS(Int)= 0.01295590 SLEqS3 Cycle: 241 Max:0.636005E-01 RMS:0.206736E-01 Conv:0.611198E-07 SLEqS3 Cycle: 241 Max:0.648362E-01 RMS:0.204629E-01 Conv:0.611198E-07 Iteration 9 RMS(Cart)= 0.00492375 RMS(Int)= 0.01309112 SLEqS3 Cycle: 130 Max:0.107235E-01 RMS:0.443240E-02 Conv:0.177384E-03 Iteration 10 RMS(Cart)= 0.00000519 RMS(Int)= 0.53891874 Iteration 11 RMS(Cart)= 0.00922634 RMS(Int)= 0.53835204 Iteration 12 RMS(Cart)= 0.00039938 RMS(Int)= 0.53341006 Iteration 13 RMS(Cart)= 0.00042560 RMS(Int)= 0.52693006 Iteration 14 RMS(Cart)= 0.00050326 RMS(Int)= 0.51663470 Iteration 15 RMS(Cart)= 0.00063636 RMS(Int)= 0.49612022 Iteration 16 RMS(Cart)= 0.00080803 RMS(Int)= 0.46181972 Iteration 17 RMS(Cart)= 0.00068801 RMS(Int)= 0.43820279 Iteration 18 RMS(Cart)= 0.00042233 RMS(Int)= 0.40742647 Iteration 19 RMS(Cart)= 0.00039229 RMS(Int)= 0.37394838 Iteration 20 RMS(Cart)= 0.00044657 RMS(Int)= 0.33999770 Iteration 21 RMS(Cart)= 0.00055513 RMS(Int)= 0.30898644 Iteration 22 RMS(Cart)= 0.00045803 RMS(Int)= 0.29010319 Iteration 23 RMS(Cart)= 0.00015556 RMS(Int)= 0.28544382 Iteration 24 RMS(Cart)= 0.00011323 RMS(Int)= 0.28216836 Iteration 25 RMS(Cart)= 0.00010166 RMS(Int)= 0.27925077 Iteration 26 RMS(Cart)= 0.00009671 RMS(Int)= 0.27647834 Iteration 27 RMS(Cart)= 0.00009426 RMS(Int)= 0.27376833 Iteration 28 RMS(Cart)= 0.00009308 RMS(Int)= 0.27107346 Iteration 29 RMS(Cart)= 0.00009269 RMS(Int)= 0.26835490 Iteration 30 RMS(Cart)= 0.00009290 RMS(Int)= 0.26556681 Iteration 31 RMS(Cart)= 0.00009365 RMS(Int)= 0.26263350 Iteration 32 RMS(Cart)= 0.00009506 RMS(Int)= 0.25938024 Iteration 33 RMS(Cart)= 0.00009762 RMS(Int)= 0.25513206 Iteration 34 RMS(Cart)= 0.00010308 RMS(Int)= 0.14010405 Iteration 35 RMS(Cart)= 0.00000053 RMS(Int)= 0.10801481 ITry= 8 IFail=0 DXMaxC= 4.93D-02 DCOld= 1.00D+10 DXMaxT= 2.92D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.53604 -0.01565 -0.03235 -0.08103 -0.05666 4.47938 R2 4.30941 -0.01671 -0.01980 -0.06155 -0.03826 4.27115 R3 4.90799 0.00833 0.00852 0.03279 0.01556 4.92355 R4 4.58697 -0.01378 -0.01641 -0.06771 -0.03425 4.55272 R5 4.48416 -0.00600 -0.00778 -0.02527 -0.01787 4.46629 R6 4.95670 -0.00007 0.00424 0.02201 0.01359 4.97029 R7 4.24864 -0.00496 -0.00788 -0.03861 -0.01946 4.22918 R8 4.51376 -0.01509 -0.03985 -0.05927 -0.05763 4.45613 A1 1.77289 0.00831 0.00195 0.02752 0.00451 1.77739 A2 1.78592 0.00869 0.00088 0.01984 0.00082 1.78675 A3 1.37488 -0.01001 -0.00252 -0.02841 -0.00420 1.37069 A4 1.31322 0.02406 0.01228 0.03751 0.01142 1.32464 A5 3.14159 0.01583 0.01521 0.04973 0.00000 3.14159 A6 1.76671 -0.00514 -0.01269 -0.01916 0.00420 1.77091 A7 1.82838 -0.00891 0.00293 0.01006 -0.01142 1.81696 A8 1.80046 0.00208 0.00135 0.01783 0.00670 1.80716 A9 1.71307 -0.00038 0.00157 -0.00301 -0.00175 1.71131 A10 1.42017 0.00529 -0.00262 0.00414 -0.00381 1.41636 A11 1.34949 -0.00700 -0.00031 -0.01895 -0.00114 1.34836 A12 2.68810 0.01405 0.00976 0.00910 0.00722 2.69532 A13 3.06256 -0.00737 0.00127 -0.02196 -0.00289 3.05967 A14 2.76966 -0.00171 -0.00293 -0.01481 -0.00494 2.76472 A15 3.14175 0.00036 -0.00001 0.00152 0.00010 3.14185 A16 3.14288 0.00036 0.00042 0.00727 0.00229 3.14516 A17 3.14286 -0.00033 0.00049 0.00290 0.00171 3.14456 D1 0.00000 0.00073 -0.00001 0.00431 0.00059 0.00059 D2 3.14143 0.00037 0.00000 0.00279 0.00049 -3.14127 D3 -2.84660 0.00000 0.58941 -0.22993 1.14859 -1.69801 D4 -3.14030 -0.00030 0.00043 0.00334 0.00175 -3.13855 D5 0.00000 -0.00066 0.00001 -0.00392 -0.00053 -0.00053 D6 0.00000 -0.00068 0.00001 -0.00400 -0.00054 -0.00054 D7 -3.14159 0.00402 0.00002 0.01074 -0.00055 3.14105 D8 -3.14033 0.00040 0.00048 0.00720 0.00229 -3.13804 D9 0.00000 0.00073 -0.00001 0.00431 0.00059 0.00058 Item Value Threshold Converged? Maximum Force 0.024061 0.000450 NO RMS Force 0.008757 0.000300 NO Maximum Displacement 0.049280 0.001800 NO RMS Displacement 0.017848 0.001200 NO Predicted change in Energy=-3.119281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.367485 3.010588 0.004676 2 17 0 3.241668 -0.625407 -0.004748 3 17 0 -0.191858 2.415932 -0.001871 4 17 0 0.049906 -0.725352 0.002871 5 13 0 -1.966189 0.508053 0.000159 6 13 0 1.871367 1.172020 -0.000504 7 17 0 -3.184204 2.385553 -0.002585 8 35 0 -3.572075 -1.218701 0.001988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.638183 0.000000 3 Cl 3.608682 4.586813 0.000000 4 Cl 4.996357 3.193336 3.150577 0.000000 5 Al 5.891586 5.329778 2.605428 2.363458 0.000000 6 Al 2.370386 2.260196 2.409195 2.630162 3.894572 7 Cl 6.581440 7.096318 2.992500 4.487453 2.237985 8 Br 8.126770 6.839528 4.963510 3.655426 2.358082 6 7 8 6 Al 0.000000 7 Cl 5.199180 0.000000 8 Br 5.945302 3.625067 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7132001 0.1600742 0.1307323 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1527.2124247215 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001889 0.001947 0.000653 Rot= 1.000000 -0.000045 0.000026 0.000365 Ang= -0.04 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.13420123 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.007765172 -0.006428034 0.000009952 2 17 -0.007392380 0.010283109 -0.000027946 3 17 0.021717323 -0.011264601 -0.000040095 4 17 -0.009031496 0.006359810 0.000027175 5 13 -0.011696156 0.002484037 0.000013051 6 13 0.011507769 0.002145491 0.000016833 7 17 -0.005878755 -0.007492319 0.000008533 8 35 0.008538867 0.003912508 -0.000007503 ------------------------------------------------------------------- Cartesian Forces: Max 0.021717323 RMS 0.007749937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014869763 RMS 0.006116754 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.26D-03 DEPred=-3.12D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 4.9036D+00 3.4598D+00 Trust test= 1.04D+00 RLast= 1.15D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00553 0.00776 0.00779 0.01370 Eigenvalues --- 0.08257 0.10350 0.11714 0.14385 0.15050 Eigenvalues --- 0.16329 0.17519 0.19836 0.21990 0.27795 Eigenvalues --- 0.30754 0.33162 0.55406 RFO step: Lambda=-5.79033742D-03 EMin= 2.04399379D-04 Quartic linear search produced a step of 2.00000. SLEqS3 Cycle: 31 Max:0.166406 RMS: 6084.33 Conv:0.176703E-01 Iteration 1 RMS(Cart)= 0.00755090 RMS(Int)= 0.39711290 Iteration 2 RMS(Cart)= 0.06247747 RMS(Int)= 0.39991592 Iteration 3 RMS(Cart)= 0.01319160 RMS(Int)= 0.36933148 Iteration 4 RMS(Cart)= 0.01092254 RMS(Int)= 0.33653400 Iteration 5 RMS(Cart)= 0.01019854 RMS(Int)= 0.30423885 Iteration 6 RMS(Cart)= 0.00938050 RMS(Int)= 0.27227933 Iteration 7 RMS(Cart)= 0.00859249 RMS(Int)= 0.24050316 Iteration 8 RMS(Cart)= 0.00786772 RMS(Int)= 0.20880521 Iteration 9 RMS(Cart)= 0.00720480 RMS(Int)= 0.17714581 Iteration 10 RMS(Cart)= 0.00658922 RMS(Int)= 0.14556347 Iteration 11 RMS(Cart)= 0.00600177 RMS(Int)= 0.11420522 Iteration 12 RMS(Cart)= 0.00542116 RMS(Int)= 0.08343090 Iteration 13 RMS(Cart)= 0.00482553 RMS(Int)= 0.05424062 Iteration 14 RMS(Cart)= 0.00419663 RMS(Int)= 0.03077302 Iteration 15 RMS(Cart)= 0.00305772 RMS(Int)= 0.02606955 Iteration 16 RMS(Cart)= 0.00201439 RMS(Int)= 0.02593809 Iteration 17 RMS(Cart)= 0.00078631 RMS(Int)= 0.02593457 Iteration 18 RMS(Cart)= 0.00002841 RMS(Int)= 0.02593456 Iteration 19 RMS(Cart)= 0.00000092 RMS(Int)= 0.02593456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47938 -0.00988 -0.11332 -0.05352 -0.16684 4.31254 R2 4.27115 -0.01266 -0.07653 -0.05531 -0.13184 4.13931 R3 4.92355 0.00637 0.03112 0.03662 0.07024 4.99378 R4 4.55272 -0.01062 -0.06849 -0.07312 -0.14388 4.40884 R5 4.46629 -0.00664 -0.03574 -0.03856 -0.07219 4.39410 R6 4.97029 0.00216 0.02718 0.03504 0.05988 5.03017 R7 4.22918 -0.00309 -0.03892 -0.02686 -0.06578 4.16340 R8 4.45613 -0.00868 -0.11526 -0.01884 -0.13411 4.32202 A1 1.77739 0.00531 0.00902 0.02383 0.03765 1.81505 A2 1.78675 0.00547 0.00165 0.01550 0.02185 1.80860 A3 1.37069 -0.00616 -0.00839 -0.02279 -0.03655 1.33414 A4 1.32464 0.01487 0.02284 0.02156 0.05434 1.37898 A5 3.14159 0.00245 -0.00001 -0.11088 -0.01400 3.12759 A6 1.77091 0.00585 0.00839 0.03693 0.02618 1.79709 A7 1.81696 -0.01456 -0.02284 -0.03566 -0.04397 1.77299 A8 1.80716 0.00182 0.01340 0.02867 0.04211 1.84927 A9 1.71131 -0.00120 -0.00350 -0.01491 -0.01620 1.69511 A10 1.41636 0.00400 -0.00762 0.00283 -0.00258 1.41378 A11 1.34836 -0.00462 -0.00227 -0.01650 -0.02315 1.32521 A12 2.69532 0.00871 0.01445 -0.00124 0.01779 2.71312 A13 3.05967 -0.00583 -0.00578 -0.03141 -0.03935 3.02032 A14 2.76472 -0.00062 -0.00989 -0.01367 -0.02573 2.73899 A15 3.14185 0.00019 0.00021 -0.01218 -0.00276 3.13909 A16 3.14516 0.00024 0.00457 -0.00771 0.00532 3.15049 A17 3.14456 -0.00008 0.00341 0.03068 0.02494 3.16951 D1 0.00059 0.00037 0.00118 -0.03507 -0.01561 -0.01502 D2 -3.14127 0.00019 0.00097 -0.02289 -0.01285 3.12907 D3 -1.69801 0.00000 2.29717 0.12467 2.42104 0.72303 D4 -3.13855 -0.00010 0.00351 0.02396 0.01901 -3.11955 D5 -0.00053 -0.00034 -0.00107 0.03167 0.01368 0.01315 D6 -0.00054 -0.00034 -0.00108 0.03220 0.01369 0.01315 D7 3.14105 0.00214 -0.00109 -0.08002 0.02335 -3.11878 D8 -3.13804 0.00029 0.00459 -0.00430 0.00943 -3.12860 D9 0.00058 0.00037 0.00118 -0.03498 -0.01551 -0.01492 Item Value Threshold Converged? Maximum Force 0.014870 0.000450 NO RMS Force 0.006117 0.000300 NO Maximum Displacement 0.170857 0.001800 NO RMS Displacement 0.060268 0.001200 NO Predicted change in Energy=-3.190834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.303780 2.984866 0.036453 2 17 0 3.197878 -0.584268 -0.028701 3 17 0 -0.101445 2.374675 -0.023514 4 17 0 0.028551 -0.706184 -0.007467 5 13 0 -1.961067 0.497243 -0.004308 6 13 0 1.903942 1.182768 0.007199 7 17 0 -3.202096 2.317616 -0.013540 8 35 0 -3.553444 -1.144029 0.033863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.571299 0.000000 3 Cl 3.459983 4.431806 0.000000 4 Cl 4.934867 3.171743 3.083642 0.000000 5 Al 5.823104 5.271146 2.642596 2.325258 0.000000 6 Al 2.282095 2.190428 2.333058 2.661851 3.925350 7 Cl 6.540194 7.027149 3.101192 4.424984 2.203178 8 Br 8.004331 6.774777 4.929591 3.608893 2.287116 6 7 8 6 Al 0.000000 7 Cl 5.230672 0.000000 8 Br 5.932770 3.479752 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7513891 0.1632908 0.1341558 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1553.2550768300 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014172 0.009948 0.011720 Rot= 0.999999 -0.000383 -0.000312 0.000935 Ang= -0.12 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.13851893 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.007458186 0.009407439 0.000619973 2 17 0.001867141 -0.002239617 -0.000060423 3 17 0.007482013 -0.003022809 0.000074713 4 17 -0.007599232 -0.000292785 0.000350115 5 13 -0.000127689 0.007448785 0.000048179 6 13 -0.003726175 -0.002454371 -0.000984546 7 17 -0.002500801 0.002741617 -0.000220569 8 35 -0.002853443 -0.011588260 0.000172557 ------------------------------------------------------------------- Cartesian Forces: Max 0.011588260 RMS 0.004604138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012010922 RMS 0.004146273 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.32D-03 DEPred=-3.19D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.45D+00 DXNew= 5.0454D+00 7.3363D+00 Trust test= 1.35D+00 RLast= 2.45D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00555 0.00777 0.00783 0.01352 Eigenvalues --- 0.08358 0.10244 0.12309 0.14524 0.14698 Eigenvalues --- 0.16568 0.18513 0.19654 0.21282 0.25796 Eigenvalues --- 0.30181 0.31847 0.46480 RFO step: Lambda=-2.11958954D-03 EMin= 6.57101150D-04 Quartic linear search produced a step of -0.17168. Iteration 1 RMS(Cart)= 0.05999747 RMS(Int)= 0.05772939 Iteration 2 RMS(Cart)= 0.00532051 RMS(Int)= 0.02365692 Iteration 3 RMS(Cart)= 0.00337979 RMS(Int)= 0.00360477 Iteration 4 RMS(Cart)= 0.00075123 RMS(Int)= 0.00358535 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00358535 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00358535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31254 0.01201 0.02864 0.02072 0.04936 4.36189 R2 4.13931 0.00291 0.02263 -0.01950 0.00314 4.14245 R3 4.99378 0.00514 -0.01206 0.03972 0.02836 5.02214 R4 4.40884 -0.00100 0.02470 -0.03900 -0.01490 4.39395 R5 4.39410 -0.00299 0.01239 -0.02273 -0.00974 4.38436 R6 5.03017 0.00528 -0.01028 0.03131 0.02034 5.05051 R7 4.16340 0.00368 0.01129 -0.00123 0.01006 4.17347 R8 4.32202 0.01030 0.02302 0.02182 0.04485 4.36687 A1 1.81505 0.00321 -0.00646 0.01874 0.01356 1.82860 A2 1.80860 0.00367 -0.00375 0.01671 0.01439 1.82299 A3 1.33414 -0.00328 0.00627 -0.01952 -0.01505 1.31909 A4 1.37898 0.00427 -0.00933 0.03311 0.02696 1.40594 A5 3.12759 -0.00994 0.00240 -0.04230 -0.03611 3.09149 A6 1.79709 -0.00410 -0.00449 -0.01163 -0.02175 1.77534 A7 1.77299 0.00310 0.00755 -0.00165 0.01045 1.78344 A8 1.84927 -0.00031 -0.00723 0.01521 0.00681 1.85608 A9 1.69511 0.00191 0.00278 0.00259 0.00542 1.70054 A10 1.41378 0.00201 0.00044 -0.00019 0.00030 1.41408 A11 1.32521 -0.00358 0.00397 -0.01543 -0.01273 1.31248 A12 2.71312 0.00099 -0.00305 0.01360 0.01191 2.72503 A13 3.02032 -0.00167 0.00676 -0.01283 -0.00730 3.01302 A14 2.73899 -0.00156 0.00442 -0.01562 -0.01242 2.72656 A15 3.13909 0.00021 0.00047 -0.03884 -0.03991 3.09918 A16 3.15049 0.00156 -0.00091 0.08950 0.08710 3.23758 A17 3.16951 -0.00059 -0.00428 -0.00540 -0.00807 3.16144 D1 -0.01502 0.00124 0.00268 0.01960 0.01913 0.00411 D2 3.12907 0.00103 0.00221 0.05844 0.05904 -3.09508 D3 0.72303 -0.00024 -0.41564 0.04206 -0.37259 0.35044 D4 -3.11955 0.00045 -0.00326 0.07217 0.07037 -3.04917 D5 0.01315 -0.00111 -0.00235 -0.01732 -0.01673 -0.00357 D6 0.01315 -0.00110 -0.00235 -0.01736 -0.01672 -0.00357 D7 -3.11878 0.00574 -0.00401 0.01205 -0.00902 -3.12780 D8 -3.12860 0.00065 -0.00162 0.01407 0.01094 -3.11766 D9 -0.01492 0.00123 0.00266 0.01947 0.01901 0.00409 Item Value Threshold Converged? Maximum Force 0.012011 0.000450 NO RMS Force 0.004146 0.000300 NO Maximum Displacement 0.174385 0.001800 NO RMS Displacement 0.056926 0.001200 NO Predicted change in Energy=-1.392163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.342596 2.994300 0.128734 2 17 0 3.189426 -0.598969 -0.085859 3 17 0 -0.080096 2.375140 -0.028871 4 17 0 0.010889 -0.685049 0.008341 5 13 0 -1.975852 0.513151 0.015364 6 13 0 1.918165 1.186391 -0.045378 7 17 0 -3.243562 2.318759 -0.085531 8 35 0 -3.545466 -1.181037 0.093187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.602929 0.000000 3 Cl 3.481813 4.420221 0.000000 4 Cl 4.965116 3.181098 3.061767 0.000000 5 Al 5.869825 5.284615 2.657602 2.320102 0.000000 6 Al 2.308215 2.192089 2.325176 2.672616 3.952253 7 Cl 6.624178 7.063744 3.164475 4.429800 2.208504 8 Br 8.054819 6.762369 4.966898 3.591777 2.310848 6 7 8 6 Al 0.000000 7 Cl 5.284628 0.000000 8 Br 5.956104 3.517337 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7438179 0.1613121 0.1327231 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1545.1080209777 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.011524 -0.006452 0.029698 Rot= 0.999999 -0.001033 0.000671 -0.000533 Ang= -0.15 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.14048203 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.003016671 0.003493459 0.000037620 2 17 0.001333779 -0.001064989 -0.001756444 3 17 0.004700325 -0.000036176 -0.001145852 4 17 -0.006384490 -0.002001506 0.000262960 5 13 -0.004381654 0.003541865 -0.001103749 6 13 0.000246182 0.001397818 0.002993721 7 17 0.000860738 0.000737079 -0.000162635 8 35 0.000608450 -0.006067550 0.000874380 ------------------------------------------------------------------- Cartesian Forces: Max 0.006384490 RMS 0.002729070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007745989 RMS 0.002828225 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.96D-03 DEPred=-1.39D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 5.0454D+00 1.2293D+00 Trust test= 1.41D+00 RLast= 4.10D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00467 0.00648 0.01151 0.01874 Eigenvalues --- 0.06397 0.09724 0.11609 0.14351 0.14809 Eigenvalues --- 0.15981 0.17678 0.18983 0.22015 0.25193 Eigenvalues --- 0.28841 0.31039 0.47469 RFO step: Lambda=-6.67559172D-03 EMin= 7.86920253D-04 Quartic linear search produced a step of 0.56932. Iteration 1 RMS(Cart)= 0.17483198 RMS(Int)= 0.04482747 Iteration 2 RMS(Cart)= 0.07199656 RMS(Int)= 0.00740401 Iteration 3 RMS(Cart)= 0.00435090 RMS(Int)= 0.00620881 Iteration 4 RMS(Cart)= 0.00001162 RMS(Int)= 0.00620881 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00620881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36189 0.00460 0.02810 0.10480 0.13290 4.49480 R2 4.14245 0.00167 0.00179 -0.00798 -0.00619 4.13626 R3 5.02214 0.00429 0.01614 0.11069 0.12739 5.14953 R4 4.39395 -0.00048 -0.00848 -0.06205 -0.07093 4.32302 R5 4.38436 -0.00199 -0.00555 -0.04190 -0.04701 4.33735 R6 5.05051 0.00499 0.01158 0.08712 0.09810 5.14861 R7 4.17347 0.00012 0.00573 0.01096 0.01669 4.19015 R8 4.36687 0.00406 0.02553 0.09088 0.11641 4.48328 A1 1.82860 0.00165 0.00772 0.04130 0.04981 1.87841 A2 1.82299 0.00184 0.00819 0.04245 0.05173 1.87473 A3 1.31909 -0.00157 -0.00857 -0.04553 -0.05518 1.26392 A4 1.40594 0.00142 0.01535 0.07873 0.09583 1.50177 A5 3.09149 -0.00775 -0.02056 -0.12685 -0.14498 2.94651 A6 1.77534 -0.00572 -0.01238 -0.07376 -0.09070 1.68463 A7 1.78344 0.00597 0.00595 0.04309 0.05146 1.83490 A8 1.85608 -0.00057 0.00388 0.03584 0.04144 1.89752 A9 1.70054 0.00113 0.00309 0.01950 0.02401 1.72455 A10 1.41408 0.00173 0.00017 0.01657 0.01821 1.43230 A11 1.31248 -0.00191 -0.00725 -0.03807 -0.04653 1.26595 A12 2.72503 -0.00016 0.00678 0.03320 0.04065 2.76568 A13 3.01302 -0.00078 -0.00416 -0.01857 -0.02252 2.99050 A14 2.72656 -0.00018 -0.00707 -0.02149 -0.02831 2.69825 A15 3.09918 -0.00045 -0.02272 -0.07001 -0.09624 3.00295 A16 3.23758 -0.00083 0.04959 -0.00344 0.04305 3.28063 A17 3.16144 0.00374 -0.00459 0.35570 0.35456 3.51600 D1 0.00411 -0.00040 0.01089 -0.02276 -0.01888 -0.01477 D2 -3.09508 0.00005 0.03361 0.04725 0.07736 -3.01772 D3 0.35044 -0.00015 -0.21213 -0.01110 -0.21700 0.13344 D4 -3.04917 -0.00048 0.04006 0.01645 0.05906 -2.99012 D5 -0.00357 0.00035 -0.00952 0.01989 0.01601 0.01244 D6 -0.00357 0.00035 -0.00952 0.01988 0.01596 0.01239 D7 -3.12780 0.00302 -0.00513 0.06410 0.02741 -3.10039 D8 -3.11766 0.00334 0.00623 0.33308 0.33572 -2.78194 D9 0.00409 -0.00040 0.01082 -0.02262 -0.01884 -0.01475 Item Value Threshold Converged? Maximum Force 0.007746 0.000450 NO RMS Force 0.002828 0.000300 NO Maximum Displacement 0.788901 0.001800 NO RMS Displacement 0.228120 0.001200 NO Predicted change in Energy=-5.076018D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.479208 3.009909 0.337799 2 17 0 3.101949 -0.587362 -0.503327 3 17 0 0.017086 2.360983 -0.049511 4 17 0 -0.073728 -0.613738 0.190748 5 13 0 -2.035013 0.571532 0.062045 6 13 0 1.972078 1.183855 0.110745 7 17 0 -3.355818 2.289908 -0.406172 8 35 0 -3.489662 -1.292401 0.257660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.713513 0.000000 3 Cl 3.543642 4.291278 0.000000 4 Cl 5.076987 3.250748 2.985789 0.000000 5 Al 6.035591 5.296325 2.725012 2.295227 0.000000 6 Al 2.378544 2.188813 2.287642 2.724529 4.053897 7 Cl 6.912994 7.070423 3.392454 4.422623 2.217334 8 Br 8.190326 6.672745 5.073348 3.483342 2.372449 6 7 8 6 Al 0.000000 7 Cl 5.465989 0.000000 8 Br 5.998669 3.645754 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.7242835 0.1551249 0.1296496 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1523.9170902583 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.53D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.045282 -0.021914 0.062954 Rot= 0.999998 -0.001568 0.000053 -0.001550 Ang= -0.25 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.14127811 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.007153298 -0.010683399 0.003611942 2 17 0.000183849 0.000756592 0.000119278 3 17 -0.003136812 0.011564674 -0.000780219 4 17 0.000474269 -0.008980576 0.005150670 5 13 -0.012260191 -0.007922987 -0.004284645 6 13 0.008846070 0.010847345 -0.007169824 7 17 0.008447035 -0.003346282 0.002007958 8 35 0.004599078 0.007764633 0.001344840 ------------------------------------------------------------------- Cartesian Forces: Max 0.012260191 RMS 0.006705614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012392848 RMS 0.005489960 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.96D-04 DEPred=-5.08D-03 R= 1.57D-01 Trust test= 1.57D-01 RLast= 6.56D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00487 0.00592 0.01346 0.04287 Eigenvalues --- 0.07605 0.09844 0.11764 0.14445 0.15104 Eigenvalues --- 0.15854 0.18014 0.21421 0.23475 0.25275 Eigenvalues --- 0.30030 0.31008 0.48005 RFO step: Lambda=-4.82930758D-03 EMin= 3.15093863D-03 Quartic linear search produced a step of -0.43790. Iteration 1 RMS(Cart)= 0.13327402 RMS(Int)= 0.02422593 Iteration 2 RMS(Cart)= 0.04872229 RMS(Int)= 0.00326592 Iteration 3 RMS(Cart)= 0.00162360 RMS(Int)= 0.00279625 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00279625 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00279625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49480 -0.01239 -0.05820 0.03549 -0.02271 4.47209 R2 4.13626 -0.00055 0.00271 -0.01032 -0.00761 4.12865 R3 5.14953 0.00279 -0.05578 0.10645 0.05020 5.19972 R4 4.32302 0.00355 0.03106 -0.04745 -0.01600 4.30701 R5 4.33735 0.00272 0.02058 -0.03200 -0.01179 4.32556 R6 5.14861 0.00460 -0.04296 0.08172 0.03922 5.18783 R7 4.19015 -0.00805 -0.00731 -0.00787 -0.01518 4.17498 R8 4.48328 -0.00881 -0.05098 0.03173 -0.01925 4.46403 A1 1.87841 -0.00633 -0.02181 0.01798 -0.00465 1.87377 A2 1.87473 -0.00662 -0.02265 0.02117 -0.00244 1.87229 A3 1.26392 0.00670 0.02416 -0.02263 0.00234 1.26626 A4 1.50177 -0.01103 -0.04196 0.04064 -0.00306 1.49871 A5 2.94651 0.00689 0.06349 -0.08542 -0.02346 2.92305 A6 1.68463 0.00015 0.03972 -0.05877 -0.01568 1.66895 A7 1.83490 0.00414 -0.02253 0.04455 0.01935 1.85425 A8 1.89752 -0.00039 -0.01815 0.06021 0.04485 1.94238 A9 1.72455 0.00019 -0.01052 0.03325 0.02370 1.74825 A10 1.43230 -0.00218 -0.00798 0.04155 0.03450 1.46680 A11 1.26595 0.00628 0.02037 -0.01626 0.00487 1.27083 A12 2.76568 -0.00434 -0.01780 0.01800 -0.00072 2.76496 A13 2.99050 0.00647 0.00986 0.01699 0.02857 3.01908 A14 2.69825 0.00410 0.01240 0.02529 0.03938 2.73763 A15 3.00295 0.00157 0.04214 0.00412 0.04775 3.05070 A16 3.28063 0.01113 -0.01885 0.31421 0.29609 3.57672 A17 3.51600 -0.00061 -0.15526 0.24658 0.08924 3.60524 D1 -0.01477 0.00125 0.00827 0.01083 0.02222 0.00745 D2 -3.01772 -0.00031 -0.03387 0.00671 -0.02553 -3.04325 D3 0.13344 0.00233 0.09502 0.12585 0.21780 0.35124 D4 -2.99012 0.01007 -0.02586 0.30478 0.27745 -2.71267 D5 0.01244 -0.00106 -0.00701 -0.00944 -0.01864 -0.00620 D6 0.01239 -0.00105 -0.00699 -0.00941 -0.01857 -0.00618 D7 -3.10039 -0.00185 -0.01200 0.02506 0.02611 -3.07428 D8 -2.78194 0.00065 -0.14701 0.25735 0.11144 -2.67050 D9 -0.01475 0.00126 0.00825 0.01076 0.02220 0.00745 Item Value Threshold Converged? Maximum Force 0.012393 0.000450 NO RMS Force 0.005490 0.000300 NO Maximum Displacement 0.669773 0.001800 NO RMS Displacement 0.177711 0.001200 NO Predicted change in Energy=-4.488097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.425044 2.929819 0.692228 2 17 0 3.105410 -0.549723 -0.693040 3 17 0 0.034160 2.364851 -0.246932 4 17 0 -0.080220 -0.594909 0.263174 5 13 0 -2.035071 0.571202 0.021912 6 13 0 1.979051 1.198009 -0.022190 7 17 0 -3.357251 2.262328 -0.500536 8 35 0 -3.455023 -1.258890 0.485370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.758769 0.000000 3 Cl 3.563609 4.257503 0.000000 4 Cl 4.989456 3.326353 3.005573 0.000000 5 Al 5.985420 5.309630 2.751575 2.288987 0.000000 6 Al 2.366529 2.184786 2.279173 2.745284 4.063004 7 Cl 6.918653 7.050580 3.402424 4.414293 2.209303 8 Br 8.057506 6.703048 5.083519 3.446670 2.362265 6 7 8 6 Al 0.000000 7 Cl 5.462390 0.000000 8 Br 5.985242 3.657943 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6951185 0.1561819 0.1327830 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1525.1260278042 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.53D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007245 -0.009605 0.117643 Rot= 0.999990 -0.003503 0.002420 0.001062 Ang= -0.50 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.14893068 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.006277092 -0.010362181 0.000255681 2 17 -0.000968886 0.002045919 -0.003040817 3 17 -0.002724176 0.010530111 -0.006203542 4 17 0.004439191 -0.006629165 0.004856016 5 13 -0.010679506 -0.007624223 0.000933080 6 13 0.006105562 0.008056000 0.003140046 7 17 0.007783647 -0.002673530 0.000641885 8 35 0.002321259 0.006657070 -0.000582348 ------------------------------------------------------------------- Cartesian Forces: Max 0.010679506 RMS 0.005804135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011345240 RMS 0.005361632 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.65D-03 DEPred=-4.49D-03 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 5.0454D+00 1.5023D+00 Trust test= 1.71D+00 RLast= 5.01D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00478 0.00761 0.01365 0.05328 Eigenvalues --- 0.09630 0.11073 0.13797 0.14420 0.15548 Eigenvalues --- 0.17113 0.18024 0.22061 0.24071 0.29159 Eigenvalues --- 0.30502 0.38485 0.46677 RFO step: Lambda=-9.90476878D-03 EMin= 2.05247492D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.19261797 RMS(Int)= 0.15174266 Iteration 2 RMS(Cart)= 0.12883397 RMS(Int)= 0.09952959 Iteration 3 RMS(Cart)= 0.10570792 RMS(Int)= 0.05198757 Iteration 4 RMS(Cart)= 0.10775584 RMS(Int)= 0.01110084 Iteration 5 RMS(Cart)= 0.01134841 RMS(Int)= 0.00636848 Iteration 6 RMS(Cart)= 0.00012292 RMS(Int)= 0.00636811 Iteration 7 RMS(Cart)= 0.00000205 RMS(Int)= 0.00636811 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.00636811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.47209 -0.01135 -0.04541 -0.07976 -0.12517 4.34692 R2 4.12865 -0.00120 -0.01522 0.01973 0.00451 4.13315 R3 5.19972 0.00283 0.10039 -0.00417 0.09505 5.29478 R4 4.30701 0.00295 -0.03201 0.05254 0.02156 4.32858 R5 4.32556 0.00392 -0.02358 0.03809 0.01345 4.33901 R6 5.18783 0.00154 0.07844 -0.01669 0.06295 5.25079 R7 4.17498 -0.00685 -0.03035 -0.03260 -0.06295 4.11202 R8 4.46403 -0.00667 -0.03849 -0.03496 -0.07345 4.39058 A1 1.87377 -0.00626 -0.00929 -0.04505 -0.05363 1.82014 A2 1.87229 -0.00612 -0.00488 -0.03722 -0.04216 1.83012 A3 1.26626 0.00600 0.00468 0.04099 0.04508 1.31134 A4 1.49871 -0.01103 -0.00612 -0.08716 -0.09572 1.40299 A5 2.92305 0.00821 -0.04691 0.09971 0.04197 2.96503 A6 1.66895 0.00199 -0.03137 0.04737 0.01916 1.68811 A7 1.85425 0.00301 0.03871 0.00238 0.03560 1.88985 A8 1.94238 -0.00024 0.08971 0.00800 0.12173 2.06410 A9 1.74825 0.00120 0.04740 0.02644 0.08640 1.83464 A10 1.46680 -0.00167 0.06901 0.02361 0.09803 1.56483 A11 1.27083 0.00640 0.00975 0.04161 0.05024 1.32107 A12 2.76496 -0.00502 -0.00144 -0.04617 -0.05064 2.71433 A13 3.01908 0.00759 0.05715 0.06805 0.13664 3.15572 A14 2.73763 0.00472 0.07876 0.06522 0.14827 2.88590 A15 3.05070 -0.00177 0.09550 -0.11938 -0.02348 3.02722 A16 3.57672 0.00788 0.59217 0.22395 0.81605 4.39277 A17 3.60524 0.00775 0.17848 0.09052 0.25724 3.86248 D1 0.00745 -0.00106 0.04444 -0.02788 0.01788 0.02533 D2 -3.04325 0.00071 -0.05106 0.09150 0.04136 -3.00189 D3 0.35124 0.00189 0.43560 -0.11514 0.32051 0.67174 D4 -2.71267 0.00876 0.55490 0.24708 0.80137 -1.91129 D5 -0.00620 0.00088 -0.03728 0.02313 -0.01467 -0.02088 D6 -0.00618 0.00088 -0.03714 0.02302 -0.01475 -0.02093 D7 -3.07428 -0.00122 0.05222 -0.02764 0.01849 -3.05579 D8 -2.67050 0.00669 0.22288 0.06267 0.27533 -2.39517 D9 0.00745 -0.00106 0.04440 -0.02785 0.01809 0.02554 Item Value Threshold Converged? Maximum Force 0.011345 0.000450 NO RMS Force 0.005362 0.000300 NO Maximum Displacement 1.504744 0.001800 NO RMS Displacement 0.503009 0.001200 NO Predicted change in Energy=-2.277908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.935253 2.386764 1.488504 2 17 0 3.106466 -0.337640 -1.229634 3 17 0 0.023754 2.406497 -0.704485 4 17 0 0.040286 -0.484624 0.504925 5 13 0 -1.949880 0.574613 0.069772 6 13 0 1.996761 1.310114 -0.314660 7 17 0 -3.207649 2.104942 -0.830806 8 35 0 -3.328890 -1.037979 1.016370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.852267 0.000000 3 Cl 3.645053 4.160431 0.000000 4 Cl 4.194416 3.525870 3.133931 0.000000 5 Al 5.400112 5.299745 2.801875 2.296105 0.000000 6 Al 2.300292 2.187170 2.290585 2.778596 4.032955 7 Cl 6.572204 6.781837 3.247900 4.363382 2.175990 8 Br 7.154807 6.851921 5.105485 3.452409 2.323396 6 7 8 6 Al 0.000000 7 Cl 5.289995 0.000000 8 Br 5.970573 3.647563 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5916906 0.1695029 0.1584731 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1553.0510974429 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.101343 -0.067895 0.254600 Rot= 0.999899 -0.010145 0.006508 0.007585 Ang= -1.63 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.16729254 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.003708683 0.000232683 -0.000309464 2 17 -0.002573251 0.008229189 -0.005689731 3 17 0.009041063 0.002896713 -0.010973381 4 17 0.005642009 0.003715318 -0.001062802 5 13 -0.000206053 -0.008750984 0.004529147 6 13 -0.013002521 -0.009657576 0.015000487 7 17 -0.000269238 0.002149529 -0.002308586 8 35 -0.002340692 0.001185128 0.000814330 ------------------------------------------------------------------- Cartesian Forces: Max 0.015000487 RMS 0.006390044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015878926 RMS 0.005630991 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.84D-02 DEPred=-2.28D-02 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 5.0454D+00 3.9024D+00 Trust test= 8.06D-01 RLast= 1.30D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00496 0.00928 0.01349 0.03026 Eigenvalues --- 0.09498 0.10765 0.11879 0.14262 0.15355 Eigenvalues --- 0.15933 0.17808 0.20530 0.23594 0.28532 Eigenvalues --- 0.30780 0.38321 0.48605 RFO step: Lambda=-6.01077500D-03 EMin= 3.70355585D-03 Quartic linear search produced a step of 0.13814. Iteration 1 RMS(Cart)= 0.12215725 RMS(Int)= 0.01112365 Iteration 2 RMS(Cart)= 0.01199246 RMS(Int)= 0.00234714 Iteration 3 RMS(Cart)= 0.00030705 RMS(Int)= 0.00233441 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00233441 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00233441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34692 0.00139 -0.01729 -0.01859 -0.03589 4.31104 R2 4.13315 -0.00513 0.00062 -0.00849 -0.00787 4.12528 R3 5.29478 0.00487 0.01313 0.04258 0.05567 5.35045 R4 4.32858 -0.00541 0.00298 -0.02106 -0.01797 4.31061 R5 4.33901 0.00019 0.00186 0.00032 0.00205 4.34106 R6 5.25079 -0.00518 0.00870 -0.01620 -0.00746 5.24332 R7 4.11202 0.00262 -0.00870 0.00039 -0.00830 4.10372 R8 4.39058 0.00090 -0.01015 -0.02790 -0.03804 4.35254 A1 1.82014 -0.00189 -0.00741 -0.04351 -0.04955 1.77059 A2 1.83012 -0.00043 -0.00582 -0.03237 -0.03726 1.79286 A3 1.31134 -0.00009 0.00623 0.03113 0.03581 1.34715 A4 1.40299 -0.00301 -0.01322 -0.05238 -0.06445 1.33854 A5 2.96503 0.00364 0.00580 0.03140 0.03394 2.99896 A6 1.68811 0.00360 0.00265 0.01180 0.01196 1.70007 A7 1.88985 -0.00020 0.00492 -0.00193 0.00376 1.89361 A8 2.06410 0.00321 0.01682 0.01296 0.03697 2.10107 A9 1.83464 0.00631 0.01194 0.02663 0.04264 1.87728 A10 1.56483 0.01001 0.01354 0.07760 0.09279 1.65762 A11 1.32107 0.00259 0.00694 0.04549 0.05144 1.37252 A12 2.71433 -0.00310 -0.00700 -0.02125 -0.02864 2.68569 A13 3.15572 0.00890 0.01888 0.07212 0.09408 3.24980 A14 2.88590 0.01260 0.02048 0.12309 0.14424 3.03014 A15 3.02722 -0.00431 -0.00324 0.12784 0.12427 3.15149 A16 4.39277 -0.00619 0.11273 0.01980 0.13186 4.52462 A17 3.86248 0.01588 0.03554 0.09215 0.12475 3.98723 D1 0.02533 -0.00437 0.00247 -0.01822 -0.01649 0.00884 D2 -3.00189 -0.00006 0.00571 -0.14606 -0.14076 3.14053 D3 0.67174 0.00105 0.04428 0.15000 0.19532 0.86706 D4 -1.91129 -0.00260 0.11070 0.03482 0.14545 -1.76584 D5 -0.02088 0.00360 -0.00203 0.01502 0.01360 -0.00728 D6 -0.02093 0.00361 -0.00204 0.01504 0.01363 -0.00730 D7 -3.05579 0.00224 0.00255 0.02022 0.01558 -3.04021 D8 -2.39517 0.01151 0.03804 0.07404 0.10823 -2.28694 D9 0.02554 -0.00437 0.00250 -0.01811 -0.01653 0.00901 Item Value Threshold Converged? Maximum Force 0.015879 0.000450 NO RMS Force 0.005631 0.000300 NO Maximum Displacement 0.342698 0.001800 NO RMS Displacement 0.131233 0.001200 NO Predicted change in Energy=-4.395706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.755361 2.276149 1.588363 2 17 0 3.152554 -0.216221 -1.350642 3 17 0 0.031550 2.359413 -0.885833 4 17 0 0.061701 -0.493536 0.620242 5 13 0 -1.914914 0.527649 0.048183 6 13 0 1.966266 1.294916 -0.313964 7 17 0 -3.105895 2.135128 -0.796449 8 35 0 -3.330523 -0.960811 1.090087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.873941 0.000000 3 Cl 3.680724 4.073156 0.000000 4 Cl 3.982991 3.676229 3.226218 0.000000 5 Al 5.219279 5.309358 2.831336 2.297189 0.000000 6 Al 2.281302 2.183006 2.281077 2.774647 3.972833 7 Cl 6.329419 6.708513 3.146721 4.353223 2.171595 8 Br 6.911163 6.967199 5.121687 3.456340 2.303264 6 7 8 6 Al 0.000000 7 Cl 5.163871 0.000000 8 Br 5.925845 3.632397 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5766106 0.1740831 0.1665120 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1564.0213191391 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.042316 -0.003668 0.034473 Rot= 0.999996 -0.000978 0.001714 0.002029 Ang= -0.32 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.17210242 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.005589600 0.002717959 0.003640143 2 17 -0.003537659 0.006813742 -0.003652148 3 17 0.012863466 -0.001939074 -0.008368444 4 17 0.006330530 0.007093953 -0.005602861 5 13 0.001305983 -0.003549950 0.007304680 6 13 -0.013673363 -0.010152886 0.008967351 7 17 -0.003992210 0.002128995 -0.003359823 8 35 -0.004886348 -0.003112739 0.001071101 ------------------------------------------------------------------- Cartesian Forces: Max 0.013673363 RMS 0.006421988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013226382 RMS 0.005457719 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -4.81D-03 DEPred=-4.40D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 5.0454D+00 1.3491D+00 Trust test= 1.09D+00 RLast= 4.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00605 0.01281 0.01413 0.03961 Eigenvalues --- 0.06624 0.09560 0.10845 0.14222 0.15799 Eigenvalues --- 0.15993 0.17141 0.19529 0.23597 0.28225 Eigenvalues --- 0.30212 0.31052 0.47794 RFO step: Lambda=-6.08362093D-03 EMin= 4.36885647D-03 Quartic linear search produced a step of 0.55677. Iteration 1 RMS(Cart)= 0.13621398 RMS(Int)= 0.00798475 Iteration 2 RMS(Cart)= 0.00743113 RMS(Int)= 0.00216731 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00216730 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00216730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31104 0.00613 -0.01998 0.04493 0.02495 4.33598 R2 4.12528 -0.00490 -0.00438 -0.03679 -0.04117 4.08411 R3 5.35045 0.00629 0.03100 0.11398 0.14438 5.49483 R4 4.31061 -0.00636 -0.01000 -0.09555 -0.10511 4.20550 R5 4.34106 -0.00023 0.00114 -0.03319 -0.03245 4.30861 R6 5.24332 -0.00729 -0.00416 0.00083 -0.00272 5.24060 R7 4.10372 0.00507 -0.00462 0.01900 0.01438 4.11810 R8 4.35254 0.00550 -0.02118 0.01655 -0.00463 4.34791 A1 1.77059 0.00140 -0.02759 -0.00359 -0.03011 1.74048 A2 1.79286 0.00374 -0.02075 0.01306 -0.00658 1.78628 A3 1.34715 -0.00429 0.01994 -0.02039 -0.00218 1.34497 A4 1.33854 0.00298 -0.03588 0.02216 -0.01260 1.32594 A5 2.99896 0.00279 0.01889 -0.03519 -0.01802 2.98094 A6 1.70007 0.00647 0.00666 -0.01248 -0.00618 1.69389 A7 1.89361 -0.00436 0.00209 0.01851 0.02113 1.91474 A8 2.10107 0.00208 0.02058 0.01551 0.04445 2.14552 A9 1.87728 0.00714 0.02374 0.03433 0.06248 1.93976 A10 1.65762 0.00819 0.05166 0.07710 0.13045 1.78807 A11 1.37252 -0.00079 0.02864 0.01098 0.03891 1.41143 A12 2.68569 -0.00131 -0.01594 0.00177 -0.01478 2.67092 A13 3.24980 0.00635 0.05238 0.04531 0.10139 3.35119 A14 3.03014 0.00740 0.08031 0.08808 0.16937 3.19950 A15 3.15149 -0.00625 0.06919 -0.08015 -0.01084 3.14065 A16 4.52462 -0.00731 0.07341 0.02058 0.09320 4.61783 A17 3.98723 0.01323 0.06946 0.07857 0.14430 4.13153 D1 0.00884 -0.00408 -0.00918 -0.00419 -0.01321 -0.00437 D2 3.14053 0.00217 -0.07837 0.07596 -0.00237 3.13816 D3 0.86706 -0.00088 0.10875 -0.09151 0.01766 0.88472 D4 -1.76584 -0.00396 0.08099 0.02414 0.10403 -1.66181 D5 -0.00728 0.00335 0.00757 0.00356 0.01083 0.00355 D6 -0.00730 0.00337 0.00759 0.00360 0.01084 0.00354 D7 -3.04021 0.00164 0.00867 0.02193 0.02765 -3.01256 D8 -2.28694 0.00909 0.06026 0.07446 0.13072 -2.15622 D9 0.00901 -0.00414 -0.00920 -0.00411 -0.01358 -0.00456 Item Value Threshold Converged? Maximum Force 0.013226 0.000450 NO RMS Force 0.005458 0.000300 NO Maximum Displacement 0.359158 0.001800 NO RMS Displacement 0.137151 0.001200 NO Predicted change in Energy=-4.067049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.684618 2.132135 1.708477 2 17 0 3.152972 -0.026163 -1.524070 3 17 0 0.110105 2.316661 -0.981949 4 17 0 0.035695 -0.474162 0.718136 5 13 0 -1.914184 0.511935 0.066932 6 13 0 1.945442 1.268757 -0.284747 7 17 0 -3.063401 2.078449 -0.920113 8 35 0 -3.335146 -0.884925 1.217321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.914967 0.000000 3 Cl 3.728346 3.878370 0.000000 4 Cl 3.845823 3.865955 3.268719 0.000000 5 Al 5.144774 5.338249 2.907737 2.280018 0.000000 6 Al 2.294503 2.161219 2.225456 2.773207 3.948818 7 Cl 6.320767 6.590709 3.183035 4.336367 2.179203 8 Br 6.751404 7.095658 5.191984 3.432270 2.300814 6 7 8 6 Al 0.000000 7 Cl 5.113492 0.000000 8 Br 5.897386 3.663885 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5631537 0.1762971 0.1694616 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1566.2072852350 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.026418 -0.011808 0.044105 Rot= 0.999992 -0.001589 -0.000200 0.003717 Ang= -0.46 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.17712018 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.004252788 0.001164253 0.000393955 2 17 -0.000761058 0.000835298 -0.003178959 3 17 0.004138657 0.002187544 -0.007435719 4 17 0.009589961 0.006226530 -0.008396785 5 13 -0.003135821 -0.000805332 0.006111128 6 13 -0.006807283 -0.006223650 0.013402190 7 17 -0.001255518 -0.000802526 -0.002082610 8 35 -0.006021725 -0.002582117 0.001186800 ------------------------------------------------------------------- Cartesian Forces: Max 0.013402190 RMS 0.005294810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008348223 RMS 0.004375600 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -5.02D-03 DEPred=-4.07D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 5.0454D+00 1.2008D+00 Trust test= 1.23D+00 RLast= 4.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.00922 0.01192 0.01983 0.02540 Eigenvalues --- 0.05405 0.09742 0.11042 0.14575 0.15773 Eigenvalues --- 0.16805 0.16933 0.19705 0.23744 0.24191 Eigenvalues --- 0.28715 0.31022 0.45778 RFO step: Lambda=-7.60786128D-03 EMin= 5.13718917D-03 Quartic linear search produced a step of 0.40179. Iteration 1 RMS(Cart)= 0.06688545 RMS(Int)= 0.04867429 Iteration 2 RMS(Cart)= 0.06186280 RMS(Int)= 0.01418520 Iteration 3 RMS(Cart)= 0.00899569 RMS(Int)= 0.00720610 Iteration 4 RMS(Cart)= 0.00196259 RMS(Int)= 0.00706552 Iteration 5 RMS(Cart)= 0.00003778 RMS(Int)= 0.00706537 Iteration 6 RMS(Cart)= 0.00000181 RMS(Int)= 0.00706537 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00706537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33598 0.00215 0.01002 -0.03744 -0.02742 4.30856 R2 4.08411 0.00090 -0.01654 0.00418 -0.01237 4.07174 R3 5.49483 0.00630 0.05801 0.07800 0.13914 5.63396 R4 4.20550 0.00243 -0.04223 0.01500 -0.02925 4.17626 R5 4.30861 0.00280 -0.01304 0.03666 0.02528 4.33389 R6 5.24060 -0.00816 -0.00109 -0.10571 -0.11000 5.13061 R7 4.11810 0.00103 0.00578 -0.01532 -0.00954 4.10856 R8 4.34791 0.00588 -0.00186 -0.00411 -0.00597 4.34194 A1 1.74048 0.00162 -0.01210 -0.06249 -0.07541 1.66508 A2 1.78628 0.00560 -0.00264 -0.01859 -0.02301 1.76328 A3 1.34497 -0.00500 -0.00087 0.01902 0.01389 1.35886 A4 1.32594 0.00226 -0.00506 -0.08293 -0.08424 1.24171 A5 2.98094 0.00393 -0.00724 0.14218 0.13223 3.11316 A6 1.69389 0.00788 -0.00248 0.09637 0.07574 1.76963 A7 1.91474 -0.00419 0.00849 -0.01021 0.00153 1.91627 A8 2.14552 -0.00080 0.01786 -0.07768 -0.08263 2.06288 A9 1.93976 0.00610 0.02510 0.02829 0.04404 1.98380 A10 1.78807 0.00298 0.05242 0.05877 0.10493 1.89300 A11 1.41143 -0.00225 0.01563 0.06149 0.07731 1.48874 A12 2.67092 -0.00274 -0.00594 -0.06391 -0.07035 2.60056 A13 3.35119 0.00385 0.04074 0.08978 0.12135 3.47254 A14 3.19950 0.00073 0.06805 0.12026 0.18224 3.38174 A15 3.14065 -0.00635 -0.00436 -0.13570 -0.14076 2.99989 A16 4.61783 -0.00734 0.03745 -0.24671 -0.20447 4.41335 A17 4.13153 0.00835 0.05798 0.02676 0.09681 4.22834 D1 -0.00437 -0.00347 -0.00531 -0.08080 -0.08759 -0.09196 D2 3.13816 0.00288 -0.00095 0.05490 0.05317 -3.09185 D3 0.88472 -0.00032 0.00709 0.10990 0.11772 1.00244 D4 -1.66181 -0.00452 0.04180 -0.18106 -0.13186 -1.79367 D5 0.00355 0.00282 0.00435 0.06566 0.07261 0.07616 D6 0.00354 0.00282 0.00436 0.06553 0.07235 0.07589 D7 -3.01256 0.00021 0.01111 -0.02412 -0.02737 -3.03994 D8 -2.15622 0.00471 0.05252 -0.05778 0.00088 -2.15534 D9 -0.00456 -0.00364 -0.00546 -0.08454 -0.09593 -0.10049 Item Value Threshold Converged? Maximum Force 0.008348 0.000450 NO RMS Force 0.004376 0.000300 NO Maximum Displacement 0.353190 0.001800 NO RMS Displacement 0.137500 0.001200 NO Predicted change in Energy=-4.528283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.826010 2.187146 1.626442 2 17 0 3.141085 0.160737 -1.579414 3 17 0 0.131350 2.296035 -0.991583 4 17 0 0.014887 -0.574664 0.745414 5 13 0 -1.933252 0.505924 0.200668 6 13 0 1.862080 1.186195 -0.181127 7 17 0 -2.926601 2.022793 -0.999045 8 35 0 -3.499459 -0.861479 1.178633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.805669 0.000000 3 Cl 3.758604 3.736783 0.000000 4 Cl 4.038095 3.964688 3.357325 0.000000 5 Al 5.244989 5.388575 2.981365 2.293396 0.000000 6 Al 2.279993 2.154674 2.209980 2.715000 3.874672 7 Cl 6.325561 6.373451 3.070143 4.294447 2.174154 8 Br 7.036065 7.262821 5.278494 3.552544 2.297653 6 7 8 6 Al 0.000000 7 Cl 4.929538 0.000000 8 Br 5.898137 3.659163 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5929589 0.1696564 0.1624318 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1558.4459203195 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008060 0.016956 -0.030197 Rot= 0.999995 0.001967 -0.000616 0.002369 Ang= 0.36 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.17835757 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.001736872 0.000656234 0.006999913 2 17 0.000241418 -0.005676553 -0.004077607 3 17 0.004489509 0.000688643 -0.001449162 4 17 0.007689314 0.011072694 -0.006429496 5 13 -0.004264132 -0.003990984 -0.002397567 6 13 -0.001041278 -0.001260503 0.004027559 7 17 -0.006695537 0.000001011 -0.000161643 8 35 -0.002156167 -0.001490541 0.003488002 ------------------------------------------------------------------- Cartesian Forces: Max 0.011072694 RMS 0.004424363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012081907 RMS 0.005595384 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.24D-03 DEPred=-4.53D-03 R= 2.73D-01 Trust test= 2.73D-01 RLast= 5.32D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00866 0.01144 0.02198 0.03775 Eigenvalues --- 0.06705 0.09671 0.10975 0.14478 0.16115 Eigenvalues --- 0.16320 0.18218 0.19520 0.21282 0.23964 Eigenvalues --- 0.28620 0.31458 0.45099 RFO step: Lambda=-4.18633716D-03 EMin= 1.47485254D-03 Quartic linear search produced a step of -0.41839. Iteration 1 RMS(Cart)= 0.08803540 RMS(Int)= 0.00432994 Iteration 2 RMS(Cart)= 0.00409984 RMS(Int)= 0.00211502 Iteration 3 RMS(Cart)= 0.00002788 RMS(Int)= 0.00211474 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00211474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30856 0.00657 0.01147 0.03858 0.05006 4.35862 R2 4.07174 0.00549 0.00517 0.00184 0.00701 4.07876 R3 5.63396 0.00942 -0.05821 0.14887 0.08961 5.72357 R4 4.17626 0.00428 0.01224 -0.01882 -0.00614 4.17012 R5 4.33389 0.00048 -0.01058 -0.00836 -0.01925 4.31464 R6 5.13061 -0.01116 0.04602 -0.05642 -0.00934 5.12127 R7 4.10856 0.00316 0.00399 0.01473 0.01872 4.12728 R8 4.34194 0.00384 0.00250 0.01665 0.01915 4.36108 A1 1.66508 0.00244 0.03155 -0.00915 0.02192 1.68700 A2 1.76328 0.00907 0.00963 0.04468 0.05534 1.81862 A3 1.35886 -0.00715 -0.00581 -0.03986 -0.04402 1.31484 A4 1.24171 0.01208 0.03524 0.02283 0.05672 1.29843 A5 3.11316 -0.00847 -0.05532 -0.03826 -0.09292 3.02025 A6 1.76963 0.00316 -0.03169 0.02384 -0.00192 1.76771 A7 1.91627 -0.00720 -0.00064 -0.00126 -0.00295 1.91332 A8 2.06288 0.00255 0.03457 0.00987 0.05048 2.11337 A9 1.98380 0.00536 -0.01843 0.06243 0.04663 2.03043 A10 1.89300 -0.00558 -0.04390 0.02639 -0.01605 1.87695 A11 1.48874 -0.00408 -0.03235 0.00309 -0.02928 1.45946 A12 2.60056 0.00494 0.02943 -0.01703 0.01271 2.61327 A13 3.47254 0.00127 -0.05077 0.06552 0.01735 3.48989 A14 3.38174 -0.00967 -0.07625 0.02949 -0.04533 3.33641 A15 2.99989 0.00138 0.05889 -0.05343 0.00555 3.00544 A16 4.41335 0.00575 0.08555 0.00511 0.08967 4.50302 A17 4.22834 0.00093 -0.04051 0.09036 0.04597 4.27431 D1 -0.09196 0.00199 0.03664 -0.00675 0.03018 -0.06178 D2 -3.09185 0.00060 -0.02225 0.04668 0.02463 -3.06722 D3 1.00244 -0.00027 -0.04925 0.06150 0.01122 1.01366 D4 -1.79367 0.00419 0.05517 0.01071 0.06416 -1.72951 D5 0.07616 -0.00156 -0.03038 0.00560 -0.02551 0.05065 D6 0.07589 -0.00128 -0.03027 0.00678 -0.02436 0.05153 D7 -3.03994 0.00639 0.01145 0.04249 0.05868 -2.98125 D8 -2.15534 0.00268 -0.00037 0.07913 0.07759 -2.07775 D9 -0.10049 0.00175 0.04014 -0.01123 0.03163 -0.06887 Item Value Threshold Converged? Maximum Force 0.012082 0.000450 NO RMS Force 0.005595 0.000300 NO Maximum Displacement 0.216835 0.001800 NO RMS Displacement 0.089848 0.001200 NO Predicted change in Energy=-3.240441D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.845463 2.085495 1.741186 2 17 0 3.111864 0.163546 -1.628474 3 17 0 0.173671 2.319491 -0.999652 4 17 0 0.023134 -0.485295 0.731137 5 13 0 -1.954547 0.494670 0.146759 6 13 0 1.911061 1.229145 -0.185837 7 17 0 -3.026902 1.952031 -1.076463 8 35 0 -3.467646 -0.836396 1.271331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.888376 0.000000 3 Cl 3.834764 3.698174 0.000000 4 Cl 3.949013 3.940687 3.299260 0.000000 5 Al 5.302171 5.378625 3.028785 2.283210 0.000000 6 Al 2.306482 2.158386 2.206733 2.710059 3.948797 7 Cl 6.514724 6.417776 3.222514 4.302406 2.184060 8 Br 6.972343 7.259387 5.326929 3.549736 2.307785 6 7 8 6 Al 0.000000 7 Cl 5.069444 0.000000 8 Br 5.943088 3.671746 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5725502 0.1707173 0.1602418 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1550.2162759167 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000446 -0.015388 0.037388 Rot= 0.999993 -0.002561 -0.000942 0.002515 Ang= -0.43 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18257954 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000654172 -0.001386614 -0.001123690 2 17 0.000831883 -0.003895954 -0.002326616 3 17 -0.000484192 0.004608283 -0.002220249 4 17 0.007041186 0.006585514 -0.006145250 5 13 -0.006482476 -0.002187674 0.000085493 6 13 -0.000435078 -0.001524994 0.009701275 7 17 0.000875893 -0.002051533 0.000305708 8 35 -0.000693044 -0.000147028 0.001723329 ------------------------------------------------------------------- Cartesian Forces: Max 0.009701275 RMS 0.003730478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008751629 RMS 0.002867791 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -4.22D-03 DEPred=-3.24D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D+00 7.6574D-01 Trust test= 1.30D+00 RLast= 2.55D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00922 0.01217 0.02475 0.03469 Eigenvalues --- 0.06640 0.09174 0.10473 0.11883 0.14641 Eigenvalues --- 0.16525 0.16870 0.18779 0.22763 0.24185 Eigenvalues --- 0.28711 0.31328 0.46388 RFO step: Lambda=-3.89895831D-03 EMin= 4.15324017D-03 Quartic linear search produced a step of 0.58877. Iteration 1 RMS(Cart)= 0.16867704 RMS(Int)= 0.02252676 Iteration 2 RMS(Cart)= 0.03999893 RMS(Int)= 0.00215547 Iteration 3 RMS(Cart)= 0.00113158 RMS(Int)= 0.00189119 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00189119 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00189119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35862 -0.00172 0.02947 -0.02866 0.00081 4.35943 R2 4.07876 0.00395 0.00413 0.01164 0.01577 4.09453 R3 5.72357 0.00545 0.05276 0.13263 0.18521 5.90878 R4 4.17012 0.00525 -0.00361 0.02272 0.01867 4.18879 R5 4.31464 0.00060 -0.01133 -0.00056 -0.01146 4.30318 R6 5.12127 -0.00875 -0.00550 -0.08408 -0.08938 5.03189 R7 4.12728 -0.00197 0.01102 -0.01694 -0.00592 4.12136 R8 4.36108 0.00138 0.01127 -0.00114 0.01013 4.37121 A1 1.68700 -0.00045 0.01291 -0.01915 -0.00907 1.67792 A2 1.81862 0.00464 0.03258 0.04677 0.07930 1.89792 A3 1.31484 -0.00303 -0.02591 -0.03362 -0.05803 1.25682 A4 1.29843 0.00200 0.03340 0.00274 0.03768 1.33611 A5 3.02025 -0.00330 -0.05471 -0.02139 -0.07391 2.94633 A6 1.76771 0.00132 -0.00113 0.03622 0.04006 1.80777 A7 1.91332 0.00011 -0.00174 0.02277 0.02569 1.93901 A8 2.11337 0.00050 0.02972 -0.00021 0.02476 2.13813 A9 2.03043 0.00204 0.02746 0.04320 0.06813 2.09856 A10 1.87695 -0.00425 -0.00945 -0.00048 -0.01121 1.86574 A11 1.45946 -0.00111 -0.01724 0.00561 -0.01091 1.44855 A12 2.61327 -0.00103 0.00748 -0.03088 -0.02034 2.59293 A13 3.48989 0.00093 0.01021 0.04882 0.05722 3.54711 A14 3.33641 -0.00536 -0.02669 0.00513 -0.02212 3.31429 A15 3.00544 -0.00187 0.00327 -0.26207 -0.25868 2.74676 A16 4.50302 0.00117 0.05279 0.04349 0.09690 4.59993 A17 4.27431 -0.00029 0.02706 0.02060 0.04944 4.32375 D1 -0.06178 0.00050 0.01777 -0.00250 0.01484 -0.04693 D2 -3.06722 0.00237 0.01450 0.25957 0.27352 -2.79370 D3 1.01366 -0.00004 0.00661 0.12527 0.13157 1.14523 D4 -1.72951 0.00081 0.03778 0.04589 0.08471 -1.64480 D5 0.05065 -0.00035 -0.01502 0.00240 -0.01220 0.03846 D6 0.05153 -0.00020 -0.01434 0.00394 -0.01051 0.04102 D7 -2.98125 0.00274 0.03455 0.03143 0.06722 -2.91403 D8 -2.07775 0.00005 0.04568 0.01476 0.06285 -2.01489 D9 -0.06887 0.00034 0.01862 -0.00584 0.01341 -0.05546 Item Value Threshold Converged? Maximum Force 0.008752 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.558452 0.001800 NO RMS Displacement 0.197112 0.001200 NO Predicted change in Energy=-2.512374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.901185 1.824188 1.858643 2 17 0 3.022191 0.255074 -1.734681 3 17 0 0.209864 2.454916 -0.924263 4 17 0 0.039467 -0.363199 0.686134 5 13 0 -1.992844 0.542790 0.202097 6 13 0 1.940452 1.293017 -0.170318 7 17 0 -3.036382 1.656511 -1.355817 8 35 0 -3.467833 -0.740611 1.438193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.922848 0.000000 3 Cl 3.922447 3.661321 0.000000 4 Cl 3.787990 3.890919 3.250259 0.000000 5 Al 5.323311 5.383723 3.126793 2.277146 0.000000 6 Al 2.306910 2.166730 2.216614 2.662763 4.021486 7 Cl 6.753930 6.230079 3.370727 4.208282 2.180927 8 Br 6.878907 7.292389 5.414614 3.606825 2.313146 6 7 8 6 Al 0.000000 7 Cl 5.128978 0.000000 8 Br 5.997708 3.706593 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5577840 0.1752418 0.1561806 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1546.1002402471 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.016566 -0.036796 0.040732 Rot= 0.999953 -0.004511 -0.003004 0.008044 Ang= -1.11 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.18579986 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000191689 0.001111079 -0.002652700 2 17 0.000949072 -0.002010235 -0.000448863 3 17 -0.000041434 0.008199969 0.000382990 4 17 0.002864672 0.001541820 -0.003857388 5 13 -0.005268124 -0.007543063 -0.003951237 6 13 -0.003723310 -0.003914747 0.006360571 7 17 0.003624193 -0.000821637 0.001626341 8 35 0.001403242 0.003436814 0.002540286 ------------------------------------------------------------------- Cartesian Forces: Max 0.008199969 RMS 0.003610743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006541077 RMS 0.002715710 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -3.22D-03 DEPred=-2.51D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 5.0454D+00 1.5265D+00 Trust test= 1.28D+00 RLast= 5.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.01249 0.01585 0.02515 0.02875 Eigenvalues --- 0.05702 0.09957 0.10537 0.11739 0.14635 Eigenvalues --- 0.16596 0.16811 0.18833 0.23121 0.24376 Eigenvalues --- 0.28663 0.31336 0.49079 RFO step: Lambda=-4.97311180D-03 EMin= 4.05713141D-03 Quartic linear search produced a step of 0.53071. Iteration 1 RMS(Cart)= 0.16726409 RMS(Int)= 0.03770023 Iteration 2 RMS(Cart)= 0.05535770 RMS(Int)= 0.00670763 Iteration 3 RMS(Cart)= 0.00271916 RMS(Int)= 0.00651708 Iteration 4 RMS(Cart)= 0.00002954 RMS(Int)= 0.00651705 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00651705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35943 -0.00200 0.00043 0.01881 0.01924 4.37867 R2 4.09453 0.00176 0.00837 0.01925 0.02762 4.12215 R3 5.90878 0.00354 0.09829 0.13868 0.23375 6.14253 R4 4.18879 0.00252 0.00991 0.03458 0.04651 4.23530 R5 4.30318 -0.00080 -0.00608 -0.01633 -0.02333 4.27985 R6 5.03189 -0.00455 -0.04743 -0.10330 -0.14764 4.88425 R7 4.12136 -0.00331 -0.00314 -0.00007 -0.00321 4.11814 R8 4.37121 -0.00145 0.00538 -0.01361 -0.00823 4.36298 A1 1.67792 -0.00230 -0.00481 -0.02405 -0.03562 1.64230 A2 1.89792 0.00059 0.04209 0.05929 0.09721 1.99513 A3 1.25682 0.00024 -0.03079 -0.03637 -0.06096 1.19586 A4 1.33611 -0.00190 0.02000 0.04943 0.06718 1.40329 A5 2.94633 -0.00654 -0.03923 -0.11921 -0.15760 2.78873 A6 1.80777 -0.00266 0.02126 0.02659 0.08001 1.88778 A7 1.93901 0.00601 0.01364 0.01337 0.02878 1.96779 A8 2.13813 -0.00033 0.01314 -0.03345 -0.02104 2.11709 A9 2.09856 -0.00173 0.03616 0.00398 0.03777 2.13633 A10 1.86574 -0.00286 -0.00595 -0.05614 -0.06428 1.80146 A11 1.44855 0.00151 -0.00579 0.00280 0.00108 1.44963 A12 2.59293 -0.00166 -0.01080 0.01306 0.00622 2.59915 A13 3.54711 -0.00021 0.03037 0.00678 0.03885 3.58596 A14 3.31429 -0.00135 -0.01174 -0.05334 -0.06320 3.25109 A15 2.74676 -0.00012 -0.13728 -0.11110 -0.24738 2.49938 A16 4.59993 -0.00356 0.05143 -0.14075 -0.08851 4.51142 A17 4.32375 -0.00219 0.02624 -0.00296 0.02099 4.34474 D1 -0.04693 0.00057 0.00788 0.02112 0.03053 -0.01641 D2 -2.79370 0.00069 0.14516 0.13223 0.27791 -2.51579 D3 1.14523 0.00230 0.06983 0.25073 0.30966 1.45489 D4 -1.64480 -0.00401 0.04496 -0.15788 -0.11349 -1.75829 D5 0.03846 -0.00044 -0.00647 -0.01713 -0.02498 0.01348 D6 0.04102 -0.00042 -0.00558 -0.01635 -0.02545 0.01557 D7 -2.91403 0.00583 0.03568 0.11586 0.15833 -2.75570 D8 -2.01489 -0.00161 0.03336 0.01898 0.05528 -1.95962 D9 -0.05546 0.00057 0.00712 0.02194 0.03429 -0.02117 Item Value Threshold Converged? Maximum Force 0.006541 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.616741 0.001800 NO RMS Displacement 0.199894 0.001200 NO Predicted change in Energy=-2.977753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.084950 1.670177 1.888455 2 17 0 2.879983 0.316531 -1.786398 3 17 0 0.240149 2.638464 -0.743498 4 17 0 0.036370 -0.281279 0.574327 5 13 0 -2.045292 0.525221 0.192794 6 13 0 1.941787 1.330393 -0.098160 7 17 0 -3.003675 1.330146 -1.591198 8 35 0 -3.518171 -0.606966 1.563665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.921596 0.000000 3 Cl 3.994702 3.667116 0.000000 4 Cl 3.850838 3.743866 3.209842 0.000000 5 Al 5.523185 5.312164 3.250489 2.264801 0.000000 6 Al 2.317092 2.181346 2.241224 2.584636 4.077960 7 Cl 7.021037 5.973521 3.598984 4.065472 2.179227 8 Br 6.992287 7.280943 5.475471 3.704000 2.308789 6 7 8 6 Al 0.000000 7 Cl 5.165923 0.000000 8 Br 6.027119 3.737682 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5557927 0.1730864 0.1506733 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1534.9758368711 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001029 -0.006853 0.025132 Rot= 0.999955 -0.000888 -0.004347 0.008386 Ang= -1.09 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.19024244 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.002733704 0.000857121 -0.004479335 2 17 0.000124090 0.000120637 0.001709529 3 17 0.002272173 0.007277519 0.002920317 4 17 0.000939198 -0.004868102 0.000985326 5 13 -0.004526854 -0.006430087 -0.007074624 6 13 -0.004481800 -0.001630082 0.000441232 7 17 0.005375377 0.000073009 0.002731808 8 35 0.003031518 0.004599985 0.002765747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007277519 RMS 0.003722782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009866023 RMS 0.004120530 Search for a local minimum. Step number 21 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -4.44D-03 DEPred=-2.98D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 5.0454D+00 1.9670D+00 Trust test= 1.49D+00 RLast= 6.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.01206 0.02142 0.02727 0.03548 Eigenvalues --- 0.05840 0.09996 0.11471 0.13877 0.15179 Eigenvalues --- 0.16497 0.16815 0.18897 0.23710 0.24744 Eigenvalues --- 0.29233 0.31691 0.51459 RFO step: Lambda=-4.88273261D-03 EMin= 2.43971332D-03 Quartic linear search produced a step of 0.87888. Iteration 1 RMS(Cart)= 0.17922814 RMS(Int)= 0.07495711 Iteration 2 RMS(Cart)= 0.11731890 RMS(Int)= 0.02857875 Iteration 3 RMS(Cart)= 0.03548831 RMS(Int)= 0.01740885 Iteration 4 RMS(Cart)= 0.00212018 RMS(Int)= 0.01735420 Iteration 5 RMS(Cart)= 0.00007466 RMS(Int)= 0.01735412 Iteration 6 RMS(Cart)= 0.00000444 RMS(Int)= 0.01735412 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.01735412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37867 -0.00507 0.01691 -0.02749 -0.01058 4.36809 R2 4.12215 -0.00132 0.02428 0.00082 0.02510 4.14725 R3 6.14253 0.00109 0.20544 0.08459 0.28342 6.42596 R4 4.23530 -0.00214 0.04087 0.00671 0.05363 4.28893 R5 4.27985 -0.00066 -0.02050 -0.01782 -0.04132 4.23854 R6 4.88425 -0.00049 -0.12976 -0.05667 -0.18023 4.70403 R7 4.11814 -0.00457 -0.00282 -0.01392 -0.01675 4.10140 R8 4.36298 -0.00255 -0.00724 -0.01766 -0.02489 4.33809 A1 1.64230 -0.00451 -0.03131 -0.04625 -0.08678 1.55552 A2 1.99513 -0.00592 0.08544 -0.00708 0.06527 2.06040 A3 1.19586 0.00448 -0.05358 0.01176 -0.03114 1.16472 A4 1.40329 -0.00543 0.05904 0.02391 0.07707 1.48036 A5 2.78873 -0.00914 -0.13851 -0.12110 -0.26219 2.52654 A6 1.88778 -0.00516 0.07032 0.03285 0.18573 2.07351 A7 1.96779 0.00987 0.02529 0.02803 0.05206 2.01985 A8 2.11709 0.00198 -0.01849 0.00265 -0.01616 2.10093 A9 2.13633 -0.00511 0.03320 -0.01761 0.01082 2.14716 A10 1.80146 -0.00254 -0.05650 -0.01806 -0.07925 1.72220 A11 1.44963 0.00599 0.00095 0.04197 0.05217 1.50180 A12 2.59915 -0.00095 0.00546 0.03567 0.04593 2.64508 A13 3.58596 0.00088 0.03415 0.02436 0.06299 3.64895 A14 3.25109 0.00345 -0.05555 0.02391 -0.02708 3.22400 A15 2.49938 0.00039 -0.21742 -0.12456 -0.34061 2.15878 A16 4.51142 -0.00150 -0.07779 -0.01713 -0.09328 4.41814 A17 4.34474 -0.00388 0.01845 -0.01873 -0.00660 4.33814 D1 -0.01641 0.00122 0.02683 0.01260 0.04279 0.02639 D2 -2.51579 0.00083 0.24425 0.13715 0.38340 -2.13239 D3 1.45489 0.00439 0.27215 0.22341 0.44731 1.90220 D4 -1.75829 -0.00249 -0.09974 -0.02739 -0.12865 -1.88694 D5 0.01348 -0.00099 -0.02195 -0.01025 -0.03537 -0.02189 D6 0.01557 -0.00120 -0.02236 -0.01175 -0.04283 -0.02726 D7 -2.75570 0.00790 0.13915 0.12827 0.26594 -2.48977 D8 -1.95962 -0.00229 0.04858 -0.00301 0.05218 -1.90744 D9 -0.02117 0.00160 0.03013 0.01572 0.05878 0.03761 Item Value Threshold Converged? Maximum Force 0.009866 0.000450 NO RMS Force 0.004121 0.000300 NO Maximum Displacement 0.903047 0.001800 NO RMS Displacement 0.288293 0.001200 NO Predicted change in Energy=-4.124209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.215641 1.447940 1.856459 2 17 0 2.653193 0.469761 -1.887391 3 17 0 0.238852 2.871816 -0.450808 4 17 0 0.067563 -0.247249 0.449535 5 13 0 -2.051450 0.443175 0.196819 6 13 0 1.892893 1.373619 -0.037693 7 17 0 -2.762414 0.852274 -1.812572 8 35 0 -3.638178 -0.288651 1.685638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.910191 0.000000 3 Cl 4.026434 3.696306 0.000000 4 Cl 3.842329 3.558203 3.250927 0.000000 5 Al 5.613039 5.145707 3.400471 2.242937 0.000000 6 Al 2.311493 2.194629 2.269605 2.489264 4.059379 7 Cl 7.039443 5.429614 3.865301 3.786140 2.170366 8 Br 7.072464 7.274824 5.439146 3.906684 2.295616 6 7 8 6 Al 0.000000 7 Cl 5.009379 0.000000 8 Br 6.027085 3.782347 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5578592 0.1741102 0.1492103 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1533.7939769076 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.046505 0.015325 0.019421 Rot= 0.999875 0.001638 -0.004327 0.015095 Ang= 1.81 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.19517570 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.002966020 0.001599090 -0.002561908 2 17 0.000559627 0.002386844 0.003266294 3 17 0.004782561 0.000257367 0.005159883 4 17 -0.001702624 -0.011644424 0.006946512 5 13 -0.004632975 -0.001542538 -0.010359716 6 13 -0.004144030 0.003821795 -0.007458500 7 17 0.003065149 0.001299542 0.001908142 8 35 0.005038312 0.003822322 0.003099293 ------------------------------------------------------------------- Cartesian Forces: Max 0.011644424 RMS 0.004803674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010915357 RMS 0.004965121 Search for a local minimum. Step number 22 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -4.93D-03 DEPred=-4.12D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.11D-01 DXNew= 5.0454D+00 2.7333D+00 Trust test= 1.20D+00 RLast= 9.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.01255 0.02436 0.02825 0.03935 Eigenvalues --- 0.06051 0.09963 0.11442 0.14120 0.14826 Eigenvalues --- 0.16367 0.16571 0.19163 0.23834 0.24284 Eigenvalues --- 0.29507 0.31950 0.48072 RFO step: Lambda=-4.50498162D-03 EMin= 5.51302203D-03 Quartic linear search produced a step of 0.07093. Iteration 1 RMS(Cart)= 0.09093128 RMS(Int)= 0.00548216 Iteration 2 RMS(Cart)= 0.00598580 RMS(Int)= 0.00161970 Iteration 3 RMS(Cart)= 0.00001737 RMS(Int)= 0.00161966 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00161966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36809 -0.00375 -0.00075 -0.01691 -0.01766 4.35043 R2 4.14725 -0.00354 0.00178 -0.00885 -0.00707 4.14018 R3 6.42596 -0.00240 0.02010 0.02456 0.04419 6.47014 R4 4.28893 -0.00674 0.00380 -0.01785 -0.01352 4.27541 R5 4.23854 0.00165 -0.00293 -0.01876 -0.02199 4.21654 R6 4.70403 0.00689 -0.01278 0.01639 0.00406 4.70809 R7 4.10140 -0.00253 -0.00119 -0.01115 -0.01234 4.08906 R8 4.33809 -0.00269 -0.00177 -0.00941 -0.01118 4.32691 A1 1.55552 -0.00293 -0.00616 -0.02156 -0.02858 1.52695 A2 2.06040 -0.01030 0.00463 -0.02850 -0.02553 2.03487 A3 1.16472 0.00612 -0.00221 0.01984 0.01828 1.18301 A4 1.48036 -0.00491 0.00547 0.03620 0.04039 1.52074 A5 2.52654 -0.01092 -0.01860 -0.14263 -0.16135 2.36518 A6 2.07351 -0.00579 0.01317 0.01747 0.03650 2.11001 A7 2.01985 0.00931 0.00369 0.02381 0.02505 2.04491 A8 2.10093 0.00206 -0.00115 -0.00034 -0.00259 2.09834 A9 2.14716 -0.00685 0.00077 -0.05428 -0.05440 2.09276 A10 1.72220 0.00082 -0.00562 -0.01281 -0.01908 1.70313 A11 1.50180 0.00699 0.00370 0.02881 0.03332 1.53512 A12 2.64508 0.00121 0.00326 0.05604 0.05867 2.70375 A13 3.64895 0.00014 0.00447 -0.02547 -0.02108 3.62788 A14 3.22400 0.00781 -0.00192 0.01600 0.01424 3.23825 A15 2.15878 0.00273 -0.02416 -0.02290 -0.04748 2.11130 A16 4.41814 0.00011 -0.00662 -0.04597 -0.05204 4.36610 A17 4.33814 -0.00400 -0.00047 -0.04029 -0.04095 4.29719 D1 0.02639 0.00221 0.00304 0.02515 0.02890 0.05528 D2 -2.13239 -0.00052 0.02719 0.04805 0.07638 -2.05602 D3 1.90220 0.00048 0.03173 0.08292 0.10898 2.01118 D4 -1.88694 -0.00174 -0.00913 -0.06681 -0.07601 -1.96295 D5 -0.02189 -0.00186 -0.00251 -0.02084 -0.02397 -0.04586 D6 -0.02726 -0.00205 -0.00304 -0.02535 -0.02883 -0.05609 D7 -2.48977 0.00829 0.01886 0.13068 0.15046 -2.33931 D8 -1.90744 -0.00104 0.00370 -0.00475 0.00011 -1.90732 D9 0.03761 0.00295 0.00417 0.03554 0.04106 0.07867 Item Value Threshold Converged? Maximum Force 0.010915 0.000450 NO RMS Force 0.004965 0.000300 NO Maximum Displacement 0.305086 0.001800 NO RMS Displacement 0.092760 0.001200 NO Predicted change in Energy=-2.625245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.215429 1.456966 1.830748 2 17 0 2.614868 0.515682 -1.901722 3 17 0 0.227084 2.902772 -0.312080 4 17 0 0.073886 -0.321444 0.398317 5 13 0 -2.032461 0.372855 0.153482 6 13 0 1.859814 1.362668 -0.027556 7 17 0 -2.717615 0.760393 -1.862100 8 35 0 -3.624905 -0.127206 1.720898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.895897 0.000000 3 Cl 3.951237 3.731845 0.000000 4 Cl 3.883799 3.528108 3.305102 0.000000 5 Al 5.615057 5.083496 3.423853 2.231298 0.000000 6 Al 2.302146 2.190887 2.262450 2.491413 4.020238 7 Cl 7.023058 5.338242 3.957727 3.751310 2.163837 8 Br 7.022238 7.243718 5.305806 3.932938 2.289701 6 7 8 6 Al 0.000000 7 Cl 4.968012 0.000000 8 Br 5.946340 3.801168 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5575166 0.1762674 0.1511644 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1537.6087038231 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.009476 0.031039 0.017837 Rot= 0.999981 0.004809 -0.000878 0.003814 Ang= 0.71 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.19898608 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.001638219 0.000360485 -0.000251999 2 17 0.000382438 0.002322302 0.002140404 3 17 0.002499332 -0.002676688 0.003413907 4 17 0.000514774 -0.011092678 0.006640989 5 13 -0.005816249 0.002614034 -0.008044408 6 13 -0.003098945 0.005360098 -0.007043299 7 17 0.002539864 0.000679460 0.000338505 8 35 0.004617005 0.002432986 0.002805900 ------------------------------------------------------------------- Cartesian Forces: Max 0.011092678 RMS 0.004286277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008714379 RMS 0.004057147 Search for a local minimum. Step number 23 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -3.81D-03 DEPred=-2.63D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D+00 9.4833D-01 Trust test= 1.45D+00 RLast= 3.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.01237 0.02343 0.03673 0.03727 Eigenvalues --- 0.05064 0.07131 0.10169 0.12259 0.14278 Eigenvalues --- 0.16478 0.16657 0.18726 0.22709 0.24643 Eigenvalues --- 0.28635 0.32160 0.44004 RFO step: Lambda=-5.50488694D-03 EMin= 7.07348355D-03 Quartic linear search produced a step of 1.54995. Iteration 1 RMS(Cart)= 0.15367404 RMS(Int)= 0.02351606 Iteration 2 RMS(Cart)= 0.04723607 RMS(Int)= 0.00207014 Iteration 3 RMS(Cart)= 0.00134182 RMS(Int)= 0.00142563 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00142563 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35043 -0.00116 -0.02738 0.00320 -0.02418 4.32625 R2 4.14018 -0.00260 -0.01096 -0.02487 -0.03583 4.10434 R3 6.47014 -0.00392 0.06849 -0.10304 -0.03485 6.43529 R4 4.27541 -0.00555 -0.02096 -0.07123 -0.09255 4.18286 R5 4.21654 0.00402 -0.03409 0.01498 -0.01859 4.19795 R6 4.70809 0.00669 0.00630 0.14394 0.15050 4.85859 R7 4.08906 -0.00100 -0.01912 -0.00240 -0.02152 4.06753 R8 4.32691 -0.00182 -0.01733 -0.00645 -0.02378 4.30313 A1 1.52695 -0.00139 -0.04429 0.02752 -0.02034 1.50660 A2 2.03487 -0.00871 -0.03956 -0.06846 -0.10782 1.92706 A3 1.18301 0.00483 0.02834 0.03647 0.06492 1.24792 A4 1.52074 -0.00376 0.06260 0.01161 0.07301 1.59376 A5 2.36518 -0.00853 -0.25009 -0.04817 -0.29910 2.06609 A6 2.11001 -0.00557 0.05658 -0.09907 -0.04405 2.06596 A7 2.04491 0.00801 0.03883 0.05998 0.09488 2.13979 A8 2.09834 0.00157 -0.00402 0.04003 0.03435 2.13269 A9 2.09276 -0.00407 -0.08431 -0.04239 -0.12711 1.96565 A10 1.70313 0.00161 -0.02957 0.07465 0.04502 1.74814 A11 1.53512 0.00508 0.05165 0.00408 0.05512 1.59024 A12 2.70375 0.00106 0.09094 0.04808 0.13793 2.84168 A13 3.62788 0.00101 -0.03267 -0.03831 -0.07199 3.55589 A14 3.23825 0.00669 0.02208 0.07874 0.10014 3.33838 A15 2.11130 0.00112 -0.07358 0.03013 -0.04405 2.06725 A16 4.36610 0.00177 -0.08066 0.10820 0.02850 4.39460 A17 4.29719 -0.00187 -0.06346 -0.01038 -0.07268 4.22452 D1 0.05528 0.00178 0.04479 0.00530 0.05211 0.10739 D2 -2.05602 0.00065 0.11838 -0.02483 0.09616 -1.95986 D3 2.01118 -0.00143 0.16892 -0.10073 0.06629 2.07748 D4 -1.96295 0.00024 -0.11781 0.10437 -0.01360 -1.97654 D5 -0.04586 -0.00153 -0.03715 -0.00383 -0.04210 -0.08796 D6 -0.05609 -0.00140 -0.04469 -0.00087 -0.04233 -0.09842 D7 -2.33931 0.00630 0.23321 0.03704 0.27065 -2.06866 D8 -1.90732 0.00030 0.00017 -0.00794 -0.00746 -1.91479 D9 0.07867 0.00216 0.06364 0.00244 0.06521 0.14388 Item Value Threshold Converged? Maximum Force 0.008714 0.000450 NO RMS Force 0.004057 0.000300 NO Maximum Displacement 0.632077 0.001800 NO RMS Displacement 0.194060 0.001200 NO Predicted change in Energy=-5.604568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.032920 1.446309 1.862634 2 17 0 2.644663 0.677562 -1.947228 3 17 0 0.203051 2.866998 -0.140534 4 17 0 0.051418 -0.523897 0.317608 5 13 0 -2.003518 0.281360 0.065268 6 13 0 1.793244 1.329461 -0.058478 7 17 0 -2.684754 0.637618 -1.945210 8 35 0 -3.420925 0.207275 1.845926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.905991 0.000000 3 Cl 3.746892 3.744227 0.000000 4 Cl 3.893349 3.646629 3.425062 0.000000 5 Al 5.472965 5.080621 3.405411 2.221459 0.000000 6 Al 2.289351 2.171926 2.213473 2.571056 3.940714 7 Cl 6.917041 5.329568 4.070186 3.735787 2.152446 8 Br 6.571727 7.169417 4.914606 3.863617 2.277119 6 7 8 6 Al 0.000000 7 Cl 4.908245 0.000000 8 Br 5.663357 3.885853 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5310839 0.1923059 0.1605818 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1555.2605551500 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.016107 0.057581 0.067024 Rot= 0.999933 0.009389 -0.001064 0.006659 Ang= 1.32 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20461322 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.002920749 -0.002264611 0.002631201 2 17 -0.000010498 -0.000172107 -0.000812295 3 17 -0.008681383 -0.000703743 -0.001559132 4 17 0.006668155 -0.005258033 0.001356920 5 13 -0.003145957 0.007456357 -0.002171100 6 13 0.000696900 0.000483796 0.000321856 7 17 0.000718599 -0.000371499 -0.001580094 8 35 0.000833436 0.000829840 0.001812644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008681383 RMS 0.003242738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007027116 RMS 0.002659612 Search for a local minimum. Step number 24 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -5.63D-03 DEPred=-5.60D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 5.0454D+00 1.6970D+00 Trust test= 1.00D+00 RLast= 5.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00711 0.01208 0.02226 0.03825 0.04383 Eigenvalues --- 0.05032 0.07749 0.10299 0.13503 0.14514 Eigenvalues --- 0.16454 0.17332 0.18567 0.22912 0.25143 Eigenvalues --- 0.28346 0.32597 0.43655 RFO step: Lambda=-1.97512878D-03 EMin= 7.10752911D-03 Quartic linear search produced a step of 0.11025. Iteration 1 RMS(Cart)= 0.08277352 RMS(Int)= 0.00265220 Iteration 2 RMS(Cart)= 0.00273503 RMS(Int)= 0.00040160 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00040160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32625 0.00368 -0.00267 0.02814 0.02547 4.35172 R2 4.10434 0.00075 -0.00395 0.02149 0.01754 4.12188 R3 6.43529 -0.00615 -0.00384 -0.05509 -0.05904 6.37625 R4 4.18286 0.00562 -0.01020 0.05422 0.04388 4.22673 R5 4.19795 0.00703 -0.00205 0.02741 0.02551 4.22346 R6 4.85859 0.00075 0.01659 0.00142 0.01814 4.87674 R7 4.06753 0.00119 -0.00237 0.01199 0.00961 4.07715 R8 4.30313 0.00087 -0.00262 -0.01051 -0.01313 4.29000 A1 1.50660 0.00046 -0.00224 -0.01686 -0.01999 1.48661 A2 1.92706 -0.00264 -0.01189 -0.03969 -0.05128 1.87578 A3 1.24792 0.00190 0.00716 0.03431 0.04162 1.28954 A4 1.59376 -0.00068 0.00805 0.00610 0.01399 1.60775 A5 2.06609 -0.00315 -0.03298 -0.07366 -0.10725 1.95883 A6 2.06596 -0.00157 -0.00486 0.01509 0.01140 2.07736 A7 2.13979 0.00307 0.01046 0.02014 0.03029 2.17007 A8 2.13269 -0.00154 0.00379 0.00149 0.00483 2.13752 A9 1.96565 0.00472 -0.01401 0.00661 -0.00757 1.95809 A10 1.74814 -0.00075 0.00496 -0.01059 -0.00569 1.74246 A11 1.59024 0.00024 0.00608 0.02057 0.02659 1.61683 A12 2.84168 0.00122 0.01521 0.04040 0.05561 2.89729 A13 3.55589 0.00495 -0.00794 0.02718 0.01903 3.57491 A14 3.33838 -0.00051 0.01104 0.00998 0.02090 3.35929 A15 2.06725 -0.00130 -0.00486 -0.03752 -0.04234 2.02491 A16 4.39460 0.00205 0.00314 0.04029 0.04371 4.43831 A17 4.22452 0.00130 -0.00801 -0.01805 -0.02582 4.19870 D1 0.10739 0.00016 0.00575 0.00754 0.01362 0.12102 D2 -1.95986 0.00147 0.01060 0.04505 0.05596 -1.90390 D3 2.07748 -0.00037 0.00731 0.05004 0.05604 2.13352 D4 -1.97654 0.00172 -0.00150 0.03253 0.03095 -1.94559 D5 -0.08796 -0.00032 -0.00464 -0.00776 -0.01276 -0.10072 D6 -0.09842 -0.00017 -0.00467 -0.00659 -0.01111 -0.10952 D7 -2.06866 0.00237 0.02984 0.06450 0.09401 -1.97466 D8 -1.91479 0.00131 -0.00082 -0.00978 -0.01045 -1.92524 D9 0.14388 0.00001 0.00719 0.00827 0.01537 0.15925 Item Value Threshold Converged? Maximum Force 0.007027 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.272085 0.001800 NO RMS Displacement 0.083422 0.001200 NO Predicted change in Energy=-1.086328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.972142 1.376430 1.883830 2 17 0 2.618632 0.728709 -1.977457 3 17 0 0.135279 2.885235 -0.083952 4 17 0 0.080326 -0.585517 0.296383 5 13 0 -1.976024 0.257116 0.058827 6 13 0 1.755264 1.343072 -0.070937 7 17 0 -2.625931 0.566384 -1.975116 8 35 0 -3.343588 0.351256 1.868409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.931164 0.000000 3 Cl 3.767818 3.795130 0.000000 4 Cl 3.838206 3.652470 3.491961 0.000000 5 Al 5.391461 5.047744 3.374167 2.234958 0.000000 6 Al 2.302829 2.181207 2.236691 2.580658 3.888271 7 Cl 6.847340 5.247075 4.071591 3.716235 2.157533 8 Br 6.398412 7.105014 4.726022 3.882267 2.270172 6 7 8 6 Al 0.000000 7 Cl 4.839836 0.000000 8 Br 5.544642 3.915865 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5171622 0.2000794 0.1653281 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1560.7013351093 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.011736 0.011791 0.015748 Rot= 0.999987 0.001786 0.000028 0.004824 Ang= 0.59 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20596894 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.001710910 -0.001418649 -0.000660364 2 17 -0.001352994 0.001521252 0.001642003 3 17 -0.005035749 -0.006536530 -0.002064664 4 17 0.003806086 -0.002281961 0.000432178 5 13 0.000563006 0.008644216 -0.004285272 6 13 0.000432633 0.000910799 0.002249526 7 17 0.000379709 -0.001004404 0.000125777 8 35 -0.000503601 0.000165277 0.002560815 ------------------------------------------------------------------- Cartesian Forces: Max 0.008644216 RMS 0.002971621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007284971 RMS 0.002184787 Search for a local minimum. Step number 25 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.36D-03 DEPred=-1.09D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D+00 6.7807D-01 Trust test= 1.25D+00 RLast= 2.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00823 0.01343 0.01697 0.03398 0.04459 Eigenvalues --- 0.05041 0.08881 0.10286 0.11951 0.14163 Eigenvalues --- 0.15706 0.17004 0.20496 0.21599 0.25582 Eigenvalues --- 0.27647 0.31948 0.43773 RFO step: Lambda=-1.69284426D-03 EMin= 8.22636437D-03 Quartic linear search produced a step of 0.39736. Iteration 1 RMS(Cart)= 0.06005235 RMS(Int)= 0.00125020 Iteration 2 RMS(Cart)= 0.00157473 RMS(Int)= 0.00034632 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00034632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35172 0.00033 0.01012 0.00748 0.01760 4.36932 R2 4.12188 -0.00240 0.00697 -0.00962 -0.00265 4.11924 R3 6.37625 -0.00728 -0.02346 -0.15418 -0.17792 6.19833 R4 4.22673 0.00008 0.01743 -0.00128 0.01602 4.24275 R5 4.22346 0.00436 0.01014 0.03369 0.04404 4.26750 R6 4.87674 0.00025 0.00721 0.05249 0.05998 4.93672 R7 4.07715 -0.00037 0.00382 0.00350 0.00732 4.08446 R8 4.29000 0.00235 -0.00522 0.02803 0.02281 4.31281 A1 1.48661 0.00222 -0.00794 0.02275 0.01365 1.50027 A2 1.87578 -0.00053 -0.02038 -0.04257 -0.06216 1.81362 A3 1.28954 -0.00008 0.01654 0.03002 0.04667 1.33621 A4 1.60775 0.00158 0.00556 0.00928 0.01481 1.62256 A5 1.95883 -0.00078 -0.04262 0.00056 -0.04170 1.91713 A6 2.07736 -0.00108 0.00453 -0.06288 -0.05755 2.01980 A7 2.17007 0.00156 0.01203 0.01343 0.02557 2.19565 A8 2.13752 -0.00195 0.00192 -0.00651 -0.00499 2.13253 A9 1.95809 0.00479 -0.00301 0.01506 0.01181 1.96989 A10 1.74246 0.00129 -0.00226 0.01692 0.01453 1.75698 A11 1.61683 -0.00150 0.01057 -0.00989 0.00082 1.61765 A12 2.89729 0.00149 0.02210 0.03930 0.06147 2.95877 A13 3.57491 0.00329 0.00756 0.00517 0.01263 3.58754 A14 3.35929 -0.00022 0.00831 0.00704 0.01534 3.37463 A15 2.02491 -0.00126 -0.01682 0.03829 0.02161 2.04652 A16 4.43831 -0.00051 0.01737 0.02857 0.04610 4.48441 A17 4.19870 0.00316 -0.01026 -0.00052 -0.01064 4.18806 D1 0.12102 -0.00041 0.00541 0.00019 0.00579 0.12680 D2 -1.90390 0.00085 0.02224 -0.03810 -0.01582 -1.91972 D3 2.13352 -0.00151 0.02227 -0.05880 -0.03722 2.09630 D4 -1.94559 -0.00025 0.01230 0.02786 0.04017 -1.90542 D5 -0.10072 0.00025 -0.00507 -0.00071 -0.00593 -0.10664 D6 -0.10952 0.00037 -0.00441 0.00231 -0.00240 -0.11192 D7 -1.97466 0.00117 0.03735 -0.02152 0.01620 -1.95846 D8 -1.92524 0.00241 -0.00415 -0.00641 -0.01034 -1.93557 D9 0.15925 -0.00075 0.00611 -0.00589 0.00030 0.15955 Item Value Threshold Converged? Maximum Force 0.007285 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.191057 0.001800 NO RMS Displacement 0.060355 0.001200 NO Predicted change in Energy=-1.019996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.909230 1.341924 1.910517 2 17 0 2.648510 0.760067 -1.970238 3 17 0 0.070585 2.857136 -0.106274 4 17 0 0.090259 -0.642274 0.304235 5 13 0 -1.953104 0.279461 0.030700 6 13 0 1.734952 1.350471 -0.081219 7 17 0 -2.641848 0.570121 -1.997309 8 35 0 -3.242485 0.405780 1.909575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.932784 0.000000 3 Cl 3.797527 3.810217 0.000000 4 Cl 3.803128 3.699249 3.523461 0.000000 5 Al 5.320228 5.040793 3.280013 2.258263 0.000000 6 Al 2.312145 2.179807 2.245169 2.612398 3.842049 7 Cl 6.832367 5.293836 4.020416 3.772455 2.161405 8 Br 6.222536 7.062740 4.587943 3.844830 2.282242 6 7 8 6 Al 0.000000 7 Cl 4.841149 0.000000 8 Br 5.443397 3.956199 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5057061 0.2069257 0.1690210 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1564.8723437473 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001607 0.001574 0.017283 Rot= 0.999998 0.000498 -0.000704 0.001553 Ang= 0.20 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20738438 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000631151 -0.000151873 -0.002802924 2 17 -0.001882301 0.001775943 0.001425811 3 17 -0.004476212 -0.008700167 -0.001930051 4 17 0.000785649 0.002081823 -0.002908061 5 13 0.003223879 0.007821081 -0.000429357 6 13 0.000749429 -0.001659515 0.005708376 7 17 0.000931401 -0.001515930 0.001533066 8 35 0.000037004 0.000348638 -0.000596859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008700167 RMS 0.003185341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008298929 RMS 0.002402251 Search for a local minimum. Step number 26 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 DE= -1.42D-03 DEPred=-1.02D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D+00 7.4363D-01 Trust test= 1.39D+00 RLast= 2.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.00918 0.01464 0.03413 0.04408 Eigenvalues --- 0.05137 0.08983 0.09304 0.10693 0.14095 Eigenvalues --- 0.15669 0.16975 0.20840 0.24740 0.27126 Eigenvalues --- 0.30181 0.34135 0.44402 RFO step: Lambda=-2.28779765D-03 EMin= 8.51062192D-03 Quartic linear search produced a step of 0.88959. Iteration 1 RMS(Cart)= 0.11720066 RMS(Int)= 0.02215809 Iteration 2 RMS(Cart)= 0.02221216 RMS(Int)= 0.00139486 Iteration 3 RMS(Cart)= 0.00010924 RMS(Int)= 0.00139080 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00139080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36932 -0.00209 0.01566 0.00448 0.02014 4.38946 R2 4.11924 -0.00251 -0.00235 -0.00332 -0.00568 4.11356 R3 6.19833 -0.00830 -0.15828 -0.16745 -0.32638 5.87194 R4 4.24275 -0.00127 0.01425 0.02555 0.03920 4.28195 R5 4.26750 0.00011 0.03918 0.02792 0.06779 4.33528 R6 4.93672 -0.00186 0.05336 -0.00139 0.05265 4.98937 R7 4.08446 -0.00194 0.00651 -0.00050 0.00601 4.09047 R8 4.31281 -0.00049 0.02029 -0.01282 0.00747 4.32029 A1 1.50027 0.00260 0.01214 0.00381 0.01290 1.51316 A2 1.81362 0.00122 -0.05530 -0.04570 -0.09831 1.71530 A3 1.33621 -0.00097 0.04151 0.03859 0.08035 1.41656 A4 1.62256 0.00210 0.01317 0.04197 0.05570 1.67826 A5 1.91713 0.00049 -0.03710 -0.08808 -0.12491 1.79221 A6 2.01980 0.00176 -0.05120 0.02908 -0.01728 2.00253 A7 2.19565 0.00006 0.02275 0.05073 0.07706 2.27270 A8 2.13253 -0.00118 -0.00444 -0.01743 -0.02250 2.11003 A9 1.96989 0.00392 0.01050 0.02077 0.03096 2.00085 A10 1.75698 0.00193 0.01292 -0.00580 0.00700 1.76398 A11 1.61765 -0.00251 0.00073 0.00443 0.00522 1.62287 A12 2.95877 0.00114 0.05469 0.08056 0.13605 3.09482 A13 3.58754 0.00141 0.01123 0.02520 0.03618 3.62372 A14 3.37463 -0.00058 0.01365 -0.00136 0.01222 3.38685 A15 2.04652 -0.00287 0.01922 -0.09789 -0.07686 1.96966 A16 4.48441 -0.00300 0.04101 -0.00858 0.03250 4.51691 A17 4.18806 0.00454 -0.00946 0.00295 -0.00655 4.18151 D1 0.12680 -0.00141 0.00515 -0.00433 0.00113 0.12793 D2 -1.91972 0.00147 -0.01408 0.09355 0.07799 -1.84173 D3 2.09630 0.00014 -0.03311 0.04742 0.01292 2.10922 D4 -1.90542 -0.00182 0.03574 -0.00668 0.02924 -1.87618 D5 -0.10664 0.00118 -0.00527 0.00190 -0.00326 -0.10991 D6 -0.11192 0.00118 -0.00214 0.00435 0.00124 -0.11069 D7 -1.95846 0.00124 0.01441 0.08916 0.10303 -1.85543 D8 -1.93557 0.00263 -0.00920 -0.00708 -0.01565 -1.95123 D9 0.15955 -0.00191 0.00027 -0.01003 -0.00910 0.15045 Item Value Threshold Converged? Maximum Force 0.008299 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.390933 0.001800 NO RMS Displacement 0.127610 0.001200 NO Predicted change in Energy=-1.592832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.863014 1.239685 1.919332 2 17 0 2.618338 0.867706 -1.970178 3 17 0 -0.065334 2.810957 -0.049009 4 17 0 0.102567 -0.738658 0.267399 5 13 0 -1.917911 0.317008 0.009935 6 13 0 1.672403 1.356959 -0.071674 7 17 0 -2.560553 0.456377 -2.052347 8 35 0 -3.096425 0.612653 1.946528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.914910 0.000000 3 Cl 3.862445 3.830041 0.000000 4 Cl 3.776611 3.730450 3.567642 0.000000 5 Al 5.230141 4.980128 3.107298 2.294133 0.000000 6 Al 2.322803 2.176804 2.265911 2.640258 3.738785 7 Cl 6.767783 5.195850 3.972849 3.728476 2.164583 8 Br 5.992397 6.932832 4.242902 3.857339 2.286196 6 7 8 6 Al 0.000000 7 Cl 4.759415 0.000000 8 Br 5.231525 4.037645 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4937480 0.2193089 0.1761874 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1577.2674597503 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.003965 0.013721 0.018426 Rot= 0.999970 0.002661 -0.001426 0.007191 Ang= 0.89 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.20950663 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.001352368 0.002022976 -0.004823536 2 17 -0.002296193 0.002263729 0.000523408 3 17 -0.002938048 -0.012928585 -0.002140058 4 17 -0.002914446 0.008056597 -0.003878876 5 13 0.009534895 0.007172269 0.000787247 6 13 0.001500118 -0.005279874 0.009000317 7 17 -0.000617999 -0.000870707 0.002924089 8 35 -0.000915959 -0.000436403 -0.002392591 ------------------------------------------------------------------- Cartesian Forces: Max 0.012928585 RMS 0.004912655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010010400 RMS 0.003548776 Search for a local minimum. Step number 27 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -2.12D-03 DEPred=-1.59D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D+00 1.3542D+00 Trust test= 1.33D+00 RLast= 4.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01019 0.01974 0.03537 0.04246 Eigenvalues --- 0.05087 0.08276 0.09160 0.10575 0.14286 Eigenvalues --- 0.15561 0.16943 0.20523 0.24719 0.26999 Eigenvalues --- 0.31096 0.34752 0.44833 RFO step: Lambda=-3.44631437D-03 EMin= 4.42220506D-03 Quartic linear search produced a step of 0.41967. Iteration 1 RMS(Cart)= 0.05755540 RMS(Int)= 0.04807587 Iteration 2 RMS(Cart)= 0.03542658 RMS(Int)= 0.01171027 Iteration 3 RMS(Cart)= 0.01138204 RMS(Int)= 0.00106882 Iteration 4 RMS(Cart)= 0.00003254 RMS(Int)= 0.00106833 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00106833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38946 -0.00493 0.00845 0.00683 0.01528 4.40474 R2 4.11356 -0.00196 -0.00238 -0.00515 -0.00753 4.10604 R3 5.87194 -0.01001 -0.13698 -0.35161 -0.48942 5.38253 R4 4.28195 -0.00403 0.01645 0.02861 0.04462 4.32657 R5 4.33528 -0.00444 0.02845 0.05128 0.08030 4.41558 R6 4.98937 -0.00441 0.02210 0.02478 0.04764 5.03701 R7 4.09047 -0.00266 0.00252 0.00890 0.01142 4.10189 R8 4.32029 -0.00161 0.00314 0.00118 0.00431 4.32460 A1 1.51316 0.00393 0.00541 0.04285 0.04500 1.55816 A2 1.71530 0.00344 -0.04126 -0.05549 -0.09428 1.62103 A3 1.41656 -0.00259 0.03372 0.04934 0.08315 1.49971 A4 1.67826 0.00350 0.02338 0.00969 0.03312 1.71138 A5 1.79221 0.00330 -0.05242 0.04157 -0.00877 1.78344 A6 2.00253 0.00313 -0.00725 -0.05317 -0.05917 1.94336 A7 2.27270 -0.00369 0.03234 -0.00408 0.02871 2.30141 A8 2.11003 0.00064 -0.00944 -0.02846 -0.03871 2.07132 A9 2.00085 0.00185 0.01299 0.03617 0.04867 2.04952 A10 1.76398 0.00378 0.00294 0.00984 0.01252 1.77651 A11 1.62287 -0.00427 0.00219 -0.03152 -0.02908 1.59379 A12 3.09482 0.00091 0.05710 0.05903 0.11627 3.21109 A13 3.62372 -0.00242 0.01518 0.00465 0.01960 3.64331 A14 3.38685 -0.00049 0.00513 -0.02168 -0.01655 3.37030 A15 1.96966 -0.00115 -0.03226 0.03415 0.00196 1.97162 A16 4.51691 -0.00545 0.01364 -0.01534 -0.00205 4.51486 A17 4.18151 0.00603 -0.00275 0.01419 0.01074 4.19225 D1 0.12793 -0.00208 0.00047 -0.01995 -0.01974 0.10819 D2 -1.84173 -0.00093 0.03273 -0.05410 -0.02170 -1.86344 D3 2.10922 0.00044 0.00542 -0.06879 -0.06416 2.04506 D4 -1.87618 -0.00358 0.01227 0.00036 0.01328 -1.86290 D5 -0.10991 0.00187 -0.00137 0.01570 0.01533 -0.09458 D6 -0.11069 0.00173 0.00052 0.01767 0.01770 -0.09299 D7 -1.85543 -0.00053 0.04324 -0.05403 -0.00903 -1.86447 D8 -1.95123 0.00346 -0.00657 -0.01909 -0.02420 -1.97542 D9 0.15045 -0.00257 -0.00382 -0.03328 -0.03494 0.11551 Item Value Threshold Converged? Maximum Force 0.010010 0.000450 NO RMS Force 0.003549 0.000300 NO Maximum Displacement 0.257566 0.001800 NO RMS Displacement 0.085734 0.001200 NO Predicted change in Energy=-2.479523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.858457 1.230784 1.926290 2 17 0 2.640758 0.903447 -1.928648 3 17 0 -0.201632 2.711322 -0.082546 4 17 0 0.099138 -0.812893 0.259100 5 13 0 -1.874563 0.407010 -0.016864 6 13 0 1.634207 1.343554 -0.053998 7 17 0 -2.562584 0.471916 -2.074543 8 35 0 -2.977681 0.667547 1.971196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.874931 0.000000 3 Cl 3.948615 3.841313 0.000000 4 Cl 3.817065 3.767213 3.553487 0.000000 5 Al 5.182271 4.928437 2.848310 2.336625 0.000000 6 Al 2.330890 2.172821 2.289521 2.665470 3.631798 7 Cl 6.780135 5.223243 3.815375 3.765818 2.170628 8 Br 5.863426 6.843340 4.012646 3.819659 2.288478 6 7 8 6 Al 0.000000 7 Cl 4.738713 0.000000 8 Br 5.082117 4.071680 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.4926651 0.2263140 0.1800278 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1587.2801332906 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.017191 0.003852 0.010601 Rot= 0.999997 0.001194 -0.001615 0.001100 Ang= 0.26 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21309246 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.004368264 0.003603673 -0.006119479 2 17 -0.002871786 0.002659638 -0.000983572 3 17 -0.001956835 -0.014752180 -0.001113349 4 17 -0.004081377 0.014541610 -0.005926437 5 13 0.013270855 0.005873305 0.001251980 6 13 0.003092123 -0.010434736 0.011083896 7 17 -0.000491805 -0.001193399 0.004105904 8 35 -0.002592910 -0.000297911 -0.002298943 ------------------------------------------------------------------- Cartesian Forces: Max 0.014752180 RMS 0.006632737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010753544 RMS 0.004799632 Search for a local minimum. Step number 28 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -3.59D-03 DEPred=-2.48D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 5.0454D+00 1.6453D+00 Trust test= 1.45D+00 RLast= 5.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.01015 0.01861 0.03454 0.04024 Eigenvalues --- 0.05286 0.06876 0.09058 0.10751 0.14568 Eigenvalues --- 0.15311 0.17115 0.20248 0.24365 0.26936 Eigenvalues --- 0.30203 0.35805 0.43882 RFO step: Lambda=-5.93581875D-03 EMin= 1.84923274D-03 Quartic linear search produced a step of 1.03162. Iteration 1 RMS(Cart)= 0.07969236 RMS(Int)= 0.09522394 Iteration 2 RMS(Cart)= 0.04071035 RMS(Int)= 0.05579884 Iteration 3 RMS(Cart)= 0.03591216 RMS(Int)= 0.01915289 Iteration 4 RMS(Cart)= 0.01824589 RMS(Int)= 0.00416745 Iteration 5 RMS(Cart)= 0.00008923 RMS(Int)= 0.00416660 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.00416660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40474 -0.00767 0.01577 -0.02892 -0.01315 4.39159 R2 4.10604 -0.00102 -0.00776 -0.01016 -0.01793 4.08811 R3 5.38253 -0.01075 -0.50489 -0.26274 -0.76937 4.61316 R4 4.32657 -0.00502 0.04603 0.01723 0.06357 4.39013 R5 4.41558 -0.00797 0.08284 0.01869 0.10127 4.51685 R6 5.03701 -0.00844 0.04915 -0.07247 -0.02177 5.01524 R7 4.10189 -0.00377 0.01179 -0.00359 0.00819 4.11009 R8 4.32460 -0.00078 0.00445 0.00744 0.01188 4.33648 A1 1.55816 0.00446 0.04642 0.05238 0.09420 1.65236 A2 1.62103 0.00480 -0.09726 0.00842 -0.08776 1.53326 A3 1.49971 -0.00369 0.08578 -0.00547 0.07894 1.57865 A4 1.71138 0.00455 0.03416 0.01924 0.05051 1.76189 A5 1.78344 0.00480 -0.00905 0.09540 0.08949 1.87294 A6 1.94336 0.00521 -0.06104 -0.00042 -0.06999 1.87336 A7 2.30141 -0.00572 0.02962 -0.01301 0.00432 2.30573 A8 2.07132 0.00401 -0.03994 -0.01546 -0.05828 2.01305 A9 2.04952 -0.00117 0.05021 0.06130 0.10915 2.15867 A10 1.77651 0.00483 0.01292 0.01873 0.03001 1.80652 A11 1.59379 -0.00498 -0.02999 -0.05004 -0.07787 1.51592 A12 3.21109 0.00086 0.11995 0.01378 0.12945 3.34054 A13 3.64331 -0.00615 0.02022 0.01125 0.03128 3.67460 A14 3.37030 -0.00016 -0.01707 -0.03131 -0.04786 3.32244 A15 1.97162 -0.00241 0.00202 -0.03429 -0.03781 1.93381 A16 4.51486 -0.00630 -0.00211 -0.05250 -0.05561 4.45926 A17 4.19225 0.00742 0.01108 0.07133 0.07962 4.27187 D1 0.10819 -0.00303 -0.02037 -0.02727 -0.04891 0.05927 D2 -1.86344 -0.00062 -0.02239 0.00703 -0.01110 -1.87454 D3 2.04506 0.00158 -0.06619 -0.02819 -0.09499 1.95007 D4 -1.86290 -0.00360 0.01370 -0.03030 -0.01448 -1.87738 D5 -0.09458 0.00270 0.01581 0.02219 0.04112 -0.05346 D6 -0.09299 0.00253 0.01826 0.02160 0.04125 -0.05174 D7 -1.86447 -0.00124 -0.00932 -0.07873 -0.07767 -1.94214 D8 -1.97542 0.00414 -0.02496 0.03815 0.01856 -1.95687 D9 0.11551 -0.00328 -0.03604 -0.03318 -0.06106 0.05445 Item Value Threshold Converged? Maximum Force 0.010754 0.000450 NO RMS Force 0.004800 0.000300 NO Maximum Displacement 0.341179 0.001800 NO RMS Displacement 0.113833 0.001200 NO Predicted change in Energy=-6.973241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.958573 1.241249 1.894668 2 17 0 2.627319 0.959830 -1.872958 3 17 0 -0.355426 2.530778 -0.140187 4 17 0 0.066274 -0.848770 0.266026 5 13 0 -1.823703 0.583416 -0.033889 6 13 0 1.607180 1.296190 0.004859 7 17 0 -2.527603 0.484101 -2.089401 8 35 0 -2.936515 0.675893 1.970869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.792615 0.000000 3 Cl 4.097085 3.790402 0.000000 4 Cl 3.922505 3.795423 3.429896 0.000000 5 Al 5.198292 4.830680 2.441179 2.390214 0.000000 6 Al 2.323931 2.163336 2.323159 2.653951 3.504356 7 Cl 6.822331 5.181350 3.564642 3.748704 2.174963 8 Br 5.922626 6.768448 3.815649 3.774630 2.294767 6 7 8 6 Al 0.000000 7 Cl 4.705512 0.000000 8 Br 4.989502 4.085313 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5086285 0.2271094 0.1801661 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1600.4673514758 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.026313 -0.002906 -0.006990 Rot= 0.999997 0.000590 -0.002296 -0.000549 Ang= 0.28 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.21816460 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.007693936 0.004706785 -0.003516672 2 17 -0.002567862 0.002575943 -0.004329066 3 17 0.004442506 -0.000289423 0.001880154 4 17 0.000107047 0.020034026 -0.005665773 5 13 0.006878154 -0.006785953 0.001576193 6 13 0.004619677 -0.019295774 0.008957234 7 17 -0.002159879 -0.001483445 0.003409982 8 35 -0.003625707 0.000537841 -0.002312051 ------------------------------------------------------------------- Cartesian Forces: Max 0.020034026 RMS 0.007040165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013770086 RMS 0.005428465 Search for a local minimum. Step number 29 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -5.07D-03 DEPred=-6.97D-03 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 5.0454D+00 2.5528D+00 Trust test= 7.27D-01 RLast= 8.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00991 0.01547 0.01706 0.02987 0.03553 Eigenvalues --- 0.04686 0.05563 0.08541 0.10772 0.14223 Eigenvalues --- 0.14889 0.16928 0.18926 0.22091 0.24541 Eigenvalues --- 0.28225 0.32806 0.43703 RFO step: Lambda=-8.15183775D-03 EMin= 9.91246162D-03 Quartic linear search produced a step of -0.13523. Iteration 1 RMS(Cart)= 0.11936431 RMS(Int)= 0.00600479 Iteration 2 RMS(Cart)= 0.00818644 RMS(Int)= 0.00170215 Iteration 3 RMS(Cart)= 0.00001855 RMS(Int)= 0.00170209 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39159 -0.00745 0.00178 -0.05451 -0.05273 4.33886 R2 4.08811 0.00215 0.00242 -0.00966 -0.00723 4.08088 R3 4.61316 0.00291 0.10404 0.01220 0.11647 4.72963 R4 4.39013 -0.00196 -0.00860 -0.00036 -0.01029 4.37985 R5 4.51685 -0.00765 -0.01369 -0.03734 -0.04969 4.46716 R6 5.01524 -0.01377 0.00294 -0.19309 -0.19040 4.82484 R7 4.11009 -0.00246 -0.00111 -0.01513 -0.01624 4.09385 R8 4.33648 -0.00024 -0.00161 -0.00195 -0.00356 4.33293 A1 1.65236 0.00168 -0.01274 0.04575 0.02953 1.68189 A2 1.53326 0.00614 0.01187 0.09187 0.10511 1.63838 A3 1.57865 -0.00510 -0.01068 -0.08763 -0.09593 1.48273 A4 1.76189 0.00645 -0.00683 0.01404 0.00640 1.76829 A5 1.87294 0.00341 -0.01210 0.11249 0.10090 1.97384 A6 1.87336 0.00665 0.00946 0.04732 0.05964 1.93300 A7 2.30573 -0.00882 -0.00058 -0.07125 -0.07068 2.23505 A8 2.01305 0.00980 0.00788 0.00526 0.00796 2.02100 A9 2.15867 -0.00786 -0.01476 0.06864 0.05220 2.21088 A10 1.80652 0.00420 -0.00406 0.02376 0.01872 1.82524 A11 1.51592 -0.00245 0.01053 -0.04621 -0.03644 1.47948 A12 3.34054 0.00135 -0.01751 -0.07359 -0.08953 3.25101 A13 3.67460 -0.01031 -0.00423 0.02243 0.01577 3.69036 A14 3.32244 0.00176 0.00647 -0.02244 -0.01772 3.30472 A15 1.93381 -0.00171 0.00511 -0.03188 -0.02571 1.90810 A16 4.45926 -0.00483 0.00752 -0.13431 -0.12531 4.33395 A17 4.27187 0.00717 -0.01077 0.14363 0.13570 4.40757 D1 0.05927 -0.00282 0.00661 -0.03903 -0.03115 0.02813 D2 -1.87454 -0.00111 0.00150 -0.00715 -0.00543 -1.87997 D3 1.95007 0.00287 0.01284 -0.00564 0.00541 1.95549 D4 -1.87738 -0.00235 0.00196 -0.10091 -0.09790 -1.97528 D5 -0.05346 0.00248 -0.00556 0.03340 0.02741 -0.02605 D6 -0.05174 0.00236 -0.00558 0.03245 0.02631 -0.02543 D7 -1.94214 -0.00028 0.01050 -0.06230 -0.05213 -1.99426 D8 -1.95687 0.00475 -0.00251 0.10980 0.10872 -1.84815 D9 0.05445 -0.00242 0.00826 -0.03383 -0.02698 0.02747 Item Value Threshold Converged? Maximum Force 0.013770 0.000450 NO RMS Force 0.005428 0.000300 NO Maximum Displacement 0.382179 0.001800 NO RMS Displacement 0.116720 0.001200 NO Predicted change in Energy=-5.080447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.133818 1.266350 1.844359 2 17 0 2.558509 1.000395 -1.877030 3 17 0 -0.257025 2.500872 -0.150228 4 17 0 0.062213 -0.742104 0.288639 5 13 0 -1.867374 0.589894 -0.012333 6 13 0 1.668569 1.231124 0.077004 7 17 0 -2.543853 0.455058 -2.065953 8 35 0 -3.138755 0.621098 1.895530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.774977 0.000000 3 Cl 4.123135 3.627741 0.000000 4 Cl 3.986089 3.736030 3.288071 0.000000 5 Al 5.377436 4.820171 2.502814 2.363918 0.000000 6 Al 2.296027 2.159509 2.317716 2.553193 3.594725 7 Cl 6.941519 5.134898 3.617311 3.710644 2.166370 8 Br 6.305882 6.843602 4.002880 3.832312 2.292886 6 7 8 6 Al 0.000000 7 Cl 4.789472 0.000000 8 Br 5.175860 4.009342 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5372190 0.2112657 0.1709806 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1590.4837359337 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000611 -0.002066 -0.032805 Rot= 0.999998 -0.000753 0.000662 -0.001422 Ang= -0.20 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22247195 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.005085656 0.002861764 0.002670651 2 17 0.000294733 0.000161594 -0.005712775 3 17 -0.004456044 0.001259238 0.005609339 4 17 0.003282031 0.008080364 -0.000784438 5 13 0.010036872 0.000842259 -0.000177304 6 13 -0.001288987 -0.013662623 -0.000563713 7 17 -0.002282441 -0.000968734 0.000715107 8 35 -0.000500508 0.001426137 -0.001756867 ------------------------------------------------------------------- Cartesian Forces: Max 0.013662623 RMS 0.004590195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010832193 RMS 0.003949591 Search for a local minimum. Step number 30 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -4.31D-03 DEPred=-5.08D-03 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0454D+00 1.2389D+00 Trust test= 8.48D-01 RLast= 4.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01655 0.02030 0.03161 0.03505 Eigenvalues --- 0.04889 0.06775 0.07943 0.10760 0.12649 Eigenvalues --- 0.14815 0.15862 0.17114 0.21069 0.24344 Eigenvalues --- 0.28039 0.31433 0.43481 RFO step: Lambda=-4.87232782D-03 EMin= 1.00445817D-02 Quartic linear search produced a step of -0.01103. Iteration 1 RMS(Cart)= 0.08572079 RMS(Int)= 0.00386939 Iteration 2 RMS(Cart)= 0.00390434 RMS(Int)= 0.00101181 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00101180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33886 -0.00115 0.00058 -0.02860 -0.02802 4.31084 R2 4.08088 0.00528 0.00008 0.01523 0.01531 4.09619 R3 4.72963 -0.00393 -0.00128 -0.08172 -0.08288 4.64676 R4 4.37985 0.00103 0.00011 0.03370 0.03374 4.41359 R5 4.46716 -0.00236 0.00055 -0.02140 -0.02078 4.44638 R6 4.82484 -0.01011 0.00210 -0.13369 -0.13173 4.69311 R7 4.09385 0.00009 0.00018 -0.00763 -0.00746 4.08639 R8 4.33293 -0.00116 0.00004 -0.00343 -0.00339 4.32954 A1 1.68189 -0.00385 -0.00033 -0.03159 -0.03239 1.64949 A2 1.63838 -0.00147 -0.00116 -0.00574 -0.00761 1.63076 A3 1.48273 0.00233 0.00106 0.01839 0.02014 1.50286 A4 1.76829 0.00235 -0.00007 0.04455 0.04347 1.81176 A5 1.97384 -0.00229 -0.00111 -0.11833 -0.11983 1.85401 A6 1.93300 0.00227 -0.00066 0.08155 0.08125 2.01425 A7 2.23505 -0.00344 0.00078 -0.02346 -0.02513 2.20992 A8 2.02100 0.00951 -0.00009 0.03290 0.02982 2.05082 A9 2.21088 -0.01083 -0.00058 -0.06896 -0.07086 2.14001 A10 1.82524 -0.00013 -0.00021 -0.00291 -0.00426 1.82098 A11 1.47948 0.00300 0.00040 0.01923 0.02010 1.49959 A12 3.25101 0.00468 0.00099 0.06294 0.06361 3.31462 A13 3.69036 -0.00784 -0.00017 -0.04973 -0.05076 3.63960 A14 3.30472 0.00287 0.00020 0.01632 0.01585 3.32057 A15 1.90810 0.00115 0.00028 0.00035 -0.00016 1.90794 A16 4.33395 0.00083 0.00138 -0.07585 -0.07346 4.26049 A17 4.40757 0.00038 -0.00150 0.01577 0.01526 4.42283 D1 0.02813 -0.00009 0.00034 -0.00631 -0.00556 0.02256 D2 -1.87997 -0.00124 0.00006 -0.00667 -0.00540 -1.88538 D3 1.95549 0.00322 -0.00006 0.08261 0.08026 2.03574 D4 -1.97528 0.00087 0.00108 -0.07060 -0.06879 -2.04407 D5 -0.02605 0.00004 -0.00030 0.00525 0.00467 -0.02138 D6 -0.02543 0.00001 -0.00029 0.00473 0.00424 -0.02119 D7 -1.99426 0.00145 0.00057 0.11943 0.12081 -1.87346 D8 -1.84815 0.00034 -0.00120 0.00997 0.01010 -1.83804 D9 0.02747 -0.00004 0.00030 -0.00580 -0.00516 0.02232 Item Value Threshold Converged? Maximum Force 0.010832 0.000450 NO RMS Force 0.003950 0.000300 NO Maximum Displacement 0.286207 0.001800 NO RMS Displacement 0.086129 0.001200 NO Predicted change in Energy=-2.662708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.076275 1.299068 1.869213 2 17 0 2.518005 1.054174 -1.885483 3 17 0 -0.283353 2.462389 -0.070254 4 17 0 0.109310 -0.789100 0.195951 5 13 0 -1.818299 0.541861 -0.025652 6 13 0 1.647128 1.158458 0.096745 7 17 0 -2.555591 0.423285 -2.055042 8 35 0 -3.077376 0.772552 1.874508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.803864 0.000000 3 Cl 4.049932 3.622946 0.000000 4 Cl 3.995388 3.678564 3.285913 0.000000 5 Al 5.302898 4.746048 2.458958 2.352922 0.000000 6 Al 2.281200 2.167609 2.335569 2.483487 3.521983 7 Cl 6.919875 5.115481 3.641482 3.693039 2.162425 8 Br 6.176137 6.747232 3.800554 3.925721 2.291092 6 7 8 6 Al 0.000000 7 Cl 4.778443 0.000000 8 Br 5.062638 3.979398 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5356642 0.2178636 0.1753187 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1602.8267946598 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.007899 0.035387 0.018169 Rot= 0.999982 0.005251 0.001212 0.002780 Ang= 0.69 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22525596 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.002324928 0.001192670 0.004950585 2 17 0.000090708 -0.000061908 -0.003100696 3 17 -0.000743656 0.000489337 0.003088304 4 17 0.002300455 0.003674643 0.002107010 5 13 0.004310834 0.006004260 0.000214214 6 13 -0.000781778 -0.007059839 -0.006407960 7 17 -0.001939557 -0.001802443 -0.000577639 8 35 -0.000912079 -0.002436720 -0.000273818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059839 RMS 0.003128569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007463152 RMS 0.003015743 Search for a local minimum. Step number 31 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 31 DE= -2.78D-03 DEPred=-2.66D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D+00 9.3291D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01030 0.01579 0.02741 0.03431 0.03852 Eigenvalues --- 0.05227 0.06160 0.07599 0.09381 0.10851 Eigenvalues --- 0.15360 0.16003 0.16960 0.20881 0.24596 Eigenvalues --- 0.28087 0.30747 0.43375 RFO step: Lambda=-2.80445001D-03 EMin= 1.03022426D-02 Quartic linear search produced a step of 0.11607. Iteration 1 RMS(Cart)= 0.05808999 RMS(Int)= 0.00211285 Iteration 2 RMS(Cart)= 0.00234371 RMS(Int)= 0.00043169 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00043169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31084 0.00246 -0.00325 0.00077 -0.00248 4.30836 R2 4.09619 0.00288 0.00178 0.00747 0.00925 4.10544 R3 4.64676 -0.00049 -0.00962 -0.05076 -0.06033 4.58643 R4 4.41359 0.00035 0.00392 0.01545 0.01923 4.43282 R5 4.44638 0.00017 -0.00241 -0.02257 -0.02485 4.42153 R6 4.69311 -0.00604 -0.01529 -0.09284 -0.10817 4.58494 R7 4.08639 0.00130 -0.00087 -0.00298 -0.00385 4.08254 R8 4.32954 0.00003 -0.00039 0.00601 0.00561 4.33515 A1 1.64949 -0.00171 -0.00376 0.00427 0.00006 1.64955 A2 1.63076 -0.00032 -0.00088 0.02279 0.02183 1.65259 A3 1.50286 0.00044 0.00234 -0.01408 -0.01145 1.49142 A4 1.81176 0.00400 0.00505 0.00686 0.01148 1.82324 A5 1.85401 0.00429 -0.01391 0.08243 0.06835 1.92236 A6 2.01425 -0.00244 0.00943 -0.01034 -0.00138 2.01287 A7 2.20992 -0.00230 -0.00292 -0.05346 -0.05730 2.15262 A8 2.05082 0.00670 0.00346 0.04652 0.04851 2.09933 A9 2.14001 -0.00746 -0.00822 -0.06808 -0.07688 2.06313 A10 1.82098 0.00000 -0.00049 0.01862 0.01755 1.83854 A11 1.49959 0.00158 0.00233 -0.01261 -0.01013 1.48946 A12 3.31462 0.00444 0.00738 -0.00722 0.00003 3.31466 A13 3.63960 -0.00588 -0.00589 -0.08068 -0.08701 3.55259 A14 3.32057 0.00158 0.00184 0.00601 0.00743 3.32800 A15 1.90794 -0.00044 -0.00002 0.01755 0.01724 1.92519 A16 4.26049 0.00304 -0.00853 0.00517 -0.00289 4.25760 A17 4.42283 -0.00065 0.00177 0.00720 0.00948 4.43231 D1 0.02256 0.00008 -0.00065 -0.00890 -0.00940 0.01317 D2 -1.88538 0.00052 -0.00063 -0.02645 -0.02664 -1.91202 D3 2.03574 -0.00207 0.00932 -0.01862 -0.00956 2.02619 D4 -2.04407 0.00294 -0.00798 0.01330 0.00579 -2.03828 D5 -0.02138 -0.00010 0.00054 0.00812 0.00868 -0.01270 D6 -0.02119 -0.00011 0.00049 0.00785 0.00846 -0.01273 D7 -1.87346 -0.00491 0.01402 -0.07620 -0.06183 -1.93529 D8 -1.83804 -0.00054 0.00117 -0.00139 0.00034 -1.83770 D9 0.02232 0.00011 -0.00060 -0.00859 -0.00914 0.01318 Item Value Threshold Converged? Maximum Force 0.007463 0.000450 NO RMS Force 0.003016 0.000300 NO Maximum Displacement 0.126390 0.001800 NO RMS Displacement 0.058145 0.001200 NO Predicted change in Energy=-1.507459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.009392 1.358425 1.904758 2 17 0 2.544063 1.016024 -1.913513 3 17 0 -0.244955 2.446859 -0.090440 4 17 0 0.121723 -0.755645 0.181434 5 13 0 -1.791085 0.577609 -0.013850 6 13 0 1.673168 1.106690 0.074725 7 17 0 -2.602263 0.466031 -2.013054 8 35 0 -3.093943 0.706693 1.869928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.861731 0.000000 3 Cl 3.969417 3.626225 0.000000 4 Cl 3.972124 3.659965 3.234873 0.000000 5 Al 5.228318 4.753361 2.427032 2.339773 0.000000 6 Al 2.279888 2.172504 2.345747 2.426243 3.505541 7 Cl 6.901905 5.176590 3.630018 3.705182 2.160388 8 Br 6.138132 6.796854 3.871428 3.915349 2.294062 6 7 8 6 Al 0.000000 7 Cl 4.800893 0.000000 8 Br 5.109608 3.921379 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5364342 0.2193093 0.1754962 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1606.3005464232 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.004479 0.000411 0.006125 Rot= 0.999992 -0.000298 0.001666 -0.003722 Ang= -0.47 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22710963 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000944279 0.000271249 0.003860319 2 17 0.000227585 -0.000318415 -0.000556492 3 17 -0.001769090 0.003297392 0.002850106 4 17 0.003283297 -0.003684725 0.002482114 5 13 -0.000894041 0.006552334 0.000823956 6 13 0.000461385 -0.002668860 -0.007058149 7 17 -0.001284992 -0.002007110 -0.002187275 8 35 0.000920134 -0.001441865 -0.000214579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058149 RMS 0.002768678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554149 RMS 0.002268081 Search for a local minimum. Step number 32 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 DE= -1.85D-03 DEPred=-1.51D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D+00 6.4925D-01 Trust test= 1.23D+00 RLast= 2.16D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01043 0.01736 0.02713 0.03487 0.04219 Eigenvalues --- 0.04638 0.05174 0.07147 0.08813 0.10824 Eigenvalues --- 0.15230 0.15959 0.17347 0.20721 0.24752 Eigenvalues --- 0.27977 0.29559 0.43514 RFO step: Lambda=-1.70339692D-03 EMin= 1.04320290D-02 Quartic linear search produced a step of 0.36453. Iteration 1 RMS(Cart)= 0.07109958 RMS(Int)= 0.00283143 Iteration 2 RMS(Cart)= 0.00321644 RMS(Int)= 0.00006080 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00006074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30836 0.00257 -0.00090 0.01377 0.01286 4.32123 R2 4.10544 0.00061 0.00337 0.00061 0.00398 4.10942 R3 4.58643 0.00044 -0.02199 -0.00459 -0.02656 4.55986 R4 4.43282 0.00226 0.00701 0.01399 0.02097 4.45379 R5 4.42153 0.00379 -0.00906 0.00098 -0.00805 4.41348 R6 4.58494 -0.00123 -0.03943 0.00497 -0.03448 4.55045 R7 4.08254 0.00261 -0.00140 0.00797 0.00657 4.08911 R8 4.33515 -0.00078 0.00205 0.00326 0.00531 4.34046 A1 1.64955 -0.00213 0.00002 -0.02214 -0.02217 1.62739 A2 1.65259 -0.00209 0.00796 -0.02146 -0.01351 1.63908 A3 1.49142 0.00178 -0.00417 0.02404 0.01996 1.51138 A4 1.82324 0.00278 0.00418 0.02717 0.03124 1.85448 A5 1.92236 0.00111 0.02492 -0.04119 -0.01636 1.90601 A6 2.01287 -0.00311 -0.00050 -0.00196 -0.00252 2.01035 A7 2.15262 0.00066 -0.02089 0.02799 0.00689 2.15951 A8 2.09933 0.00392 0.01768 0.04509 0.06280 2.16212 A9 2.06313 -0.00444 -0.02803 -0.07770 -0.10568 1.95745 A10 1.83854 -0.00042 0.00640 0.01390 0.02035 1.85888 A11 1.48946 0.00243 -0.00369 0.01939 0.01562 1.50508 A12 3.31466 0.00455 0.00001 0.05121 0.05120 3.36586 A13 3.55259 -0.00201 -0.03172 -0.05832 -0.09007 3.46253 A14 3.32800 0.00201 0.00271 0.03329 0.03596 3.36396 A15 1.92519 -0.00120 0.00629 -0.03036 -0.02414 1.90104 A16 4.25760 0.00315 -0.00105 0.05159 0.05053 4.30813 A17 4.43231 -0.00202 0.00346 -0.04498 -0.04153 4.39077 D1 0.01317 0.00056 -0.00343 0.00683 0.00345 0.01661 D2 -1.91202 0.00176 -0.00971 0.03720 0.02759 -1.88443 D3 2.02619 -0.00201 -0.00348 0.01006 0.00648 2.03267 D4 -2.03828 0.00259 0.00211 0.04500 0.04711 -1.99117 D5 -0.01270 -0.00056 0.00317 -0.00658 -0.00342 -0.01612 D6 -0.01273 -0.00055 0.00308 -0.00663 -0.00354 -0.01627 D7 -1.93529 -0.00236 -0.02254 0.02784 0.00535 -1.92994 D8 -1.83770 -0.00145 0.00012 -0.03816 -0.03805 -1.87575 D9 0.01318 0.00057 -0.00333 0.00681 0.00349 0.01666 Item Value Threshold Converged? Maximum Force 0.004554 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.302701 0.001800 NO RMS Displacement 0.072570 0.001200 NO Predicted change in Energy=-1.040903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.849209 1.365586 1.961535 2 17 0 2.585673 1.008883 -1.950670 3 17 0 -0.231207 2.465906 -0.075270 4 17 0 0.128532 -0.764752 0.127691 5 13 0 -1.761107 0.601189 -0.006846 6 13 0 1.672610 1.079977 0.021687 7 17 0 -2.610719 0.441734 -1.990539 8 35 0 -3.016892 0.724163 1.912398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.937263 0.000000 3 Cl 3.853342 3.684407 0.000000 4 Cl 3.911957 3.674629 3.256955 0.000000 5 Al 5.070882 4.779033 2.412974 2.335515 0.000000 6 Al 2.286694 2.174610 2.356845 2.407995 3.467054 7 Cl 6.803177 5.227402 3.664370 3.666879 2.163863 8 Br 5.901270 6.811247 3.839861 3.910977 2.296872 6 7 8 6 Al 0.000000 7 Cl 4.775282 0.000000 8 Br 5.068809 3.934166 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5193332 0.2297624 0.1803951 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1614.2526188357 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.014427 0.004455 0.024935 Rot= 0.999999 0.000582 0.001354 -0.000604 Ang= 0.18 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22817548 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000613643 -0.000539393 0.001118003 2 17 -0.000370932 0.000032992 0.001694916 3 17 -0.001348111 0.001551712 -0.000208340 4 17 0.003735401 -0.004326526 0.001783828 5 13 -0.004201934 0.006209062 0.001238494 6 13 0.001703339 -0.000263773 -0.003392016 7 17 -0.000997623 -0.001043042 -0.001274630 8 35 0.000866217 -0.001621031 -0.000960257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006209062 RMS 0.002284722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005185342 RMS 0.001511314 Search for a local minimum. Step number 33 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 DE= -1.07D-03 DEPred=-1.04D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D+00 6.1647D-01 Trust test= 1.02D+00 RLast= 2.05D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.01580 0.03308 0.03523 0.03971 Eigenvalues --- 0.04609 0.05567 0.07210 0.08427 0.10817 Eigenvalues --- 0.15006 0.15671 0.17146 0.21004 0.24821 Eigenvalues --- 0.27288 0.29393 0.44121 RFO step: Lambda=-5.53430759D-04 EMin= 1.04994527D-02 Quartic linear search produced a step of 0.05984. Iteration 1 RMS(Cart)= 0.02215646 RMS(Int)= 0.00049243 Iteration 2 RMS(Cart)= 0.00053230 RMS(Int)= 0.00023070 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00023070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32123 0.00120 0.00077 0.00727 0.00804 4.32927 R2 4.10942 -0.00169 0.00024 -0.00438 -0.00414 4.10528 R3 4.55986 0.00051 -0.00159 -0.06565 -0.06728 4.49258 R4 4.45379 0.00246 0.00126 0.01924 0.02054 4.47433 R5 4.41348 0.00519 -0.00048 0.02452 0.02400 4.43748 R6 4.55045 0.00050 -0.00206 -0.00981 -0.01183 4.53862 R7 4.08911 0.00164 0.00039 0.00827 0.00866 4.09777 R8 4.34046 -0.00136 0.00032 -0.00394 -0.00362 4.33684 A1 1.62739 0.00029 -0.00133 0.00852 0.00711 1.63449 A2 1.63908 -0.00035 -0.00081 -0.00603 -0.00688 1.63219 A3 1.51138 -0.00026 0.00119 0.00425 0.00548 1.51686 A4 1.85448 0.00205 0.00187 0.00133 0.00289 1.85737 A5 1.90601 0.00220 -0.00098 0.04403 0.04305 1.94905 A6 2.01035 -0.00246 -0.00015 -0.02624 -0.02688 1.98347 A7 2.15951 -0.00028 0.00041 -0.00523 -0.00572 2.15380 A8 2.16212 -0.00023 0.00376 0.00352 0.00728 2.16940 A9 1.95745 0.00072 -0.00632 0.00508 -0.00127 1.95617 A10 1.85888 0.00017 0.00122 0.01449 0.01567 1.87455 A11 1.50508 0.00030 0.00093 -0.00660 -0.00559 1.49949 A12 3.36586 0.00180 0.00306 0.00558 0.00837 3.37423 A13 3.46253 0.00103 -0.00539 -0.00151 -0.00686 3.45566 A14 3.36396 0.00047 0.00215 0.00789 0.01008 3.37404 A15 1.90104 -0.00047 -0.00144 -0.00621 -0.00794 1.89310 A16 4.30813 0.00128 0.00302 0.01693 0.01997 4.32810 A17 4.39077 -0.00067 -0.00249 0.00789 0.00535 4.39612 D1 0.01661 0.00024 0.00021 -0.00432 -0.00404 0.01257 D2 -1.88443 0.00071 0.00165 0.00189 0.00390 -1.88054 D3 2.03267 -0.00225 0.00039 -0.02629 -0.02604 2.00663 D4 -1.99117 0.00104 0.00282 0.02099 0.02379 -1.96739 D5 -0.01612 -0.00025 -0.00020 0.00405 0.00382 -0.01230 D6 -0.01627 -0.00024 -0.00021 0.00414 0.00388 -0.01239 D7 -1.92994 -0.00230 0.00032 -0.04402 -0.04314 -1.97308 D8 -1.87575 -0.00044 -0.00228 0.00336 0.00113 -1.87462 D9 0.01666 0.00024 0.00021 -0.00454 -0.00421 0.01245 Item Value Threshold Converged? Maximum Force 0.005185 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.073868 0.001800 NO RMS Displacement 0.022061 0.001200 NO Predicted change in Energy=-2.842275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.832530 1.358508 1.968970 2 17 0 2.597749 1.005394 -1.954921 3 17 0 -0.235902 2.465086 -0.102947 4 17 0 0.126606 -0.755492 0.143099 5 13 0 -1.756271 0.640278 -0.000784 6 13 0 1.676815 1.074222 0.011432 7 17 0 -2.612116 0.443794 -1.983481 8 35 0 -3.013311 0.690896 1.918620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.946737 0.000000 3 Cl 3.864276 3.686474 0.000000 4 Cl 3.889065 3.689032 3.250242 0.000000 5 Al 5.045085 4.786382 2.377369 2.348213 0.000000 6 Al 2.290950 2.172419 2.367715 2.401736 3.460424 7 Cl 6.789900 5.240125 3.642584 3.668955 2.168447 8 Br 5.884055 6.825484 3.866327 3.886334 2.294956 6 7 8 6 Al 0.000000 7 Cl 4.772006 0.000000 8 Br 5.077557 3.930446 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5185595 0.2304955 0.1806471 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1615.0852103507 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000171 -0.007878 -0.000840 Rot= 0.999999 -0.001136 0.000105 -0.000916 Ang= -0.17 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22848697 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000204151 -0.000195202 -0.000052277 2 17 -0.000264440 0.000090505 0.001431387 3 17 0.000508427 0.004263771 0.000289587 4 17 0.003487428 -0.003590087 0.001059477 5 13 -0.005703800 0.001686637 -0.000250446 6 13 0.001687306 -0.000997689 -0.001565602 7 17 -0.000636264 -0.000719197 -0.000341144 8 35 0.000717193 -0.000538738 -0.000570983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703800 RMS 0.001945169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004535520 RMS 0.001235126 Search for a local minimum. Step number 34 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 32 33 34 DE= -3.11D-04 DEPred=-2.84D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D+00 3.3948D-01 Trust test= 1.10D+00 RLast= 1.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01053 0.02477 0.02994 0.03559 0.03595 Eigenvalues --- 0.04627 0.05572 0.07156 0.07901 0.10863 Eigenvalues --- 0.13425 0.15370 0.16950 0.21604 0.23829 Eigenvalues --- 0.25773 0.28669 0.42985 RFO step: Lambda=-3.86744720D-04 EMin= 1.05278147D-02 Quartic linear search produced a step of 0.10196. Iteration 1 RMS(Cart)= 0.02359837 RMS(Int)= 0.00026345 Iteration 2 RMS(Cart)= 0.00030308 RMS(Int)= 0.00007027 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32927 0.00003 0.00082 0.01023 0.01105 4.34032 R2 4.10528 -0.00141 -0.00042 -0.00342 -0.00384 4.10144 R3 4.49258 0.00332 -0.00686 0.05526 0.04840 4.54097 R4 4.47433 0.00241 0.00209 0.01306 0.01518 4.48951 R5 4.43748 0.00454 0.00245 0.01758 0.02000 4.45748 R6 4.53862 0.00046 -0.00121 0.00250 0.00130 4.53993 R7 4.09777 0.00063 0.00088 0.00553 0.00642 4.10419 R8 4.33684 -0.00088 -0.00037 -0.00380 -0.00417 4.33267 A1 1.63449 -0.00021 0.00072 -0.01028 -0.00955 1.62494 A2 1.63219 -0.00002 -0.00070 0.00124 0.00048 1.63267 A3 1.51686 -0.00041 0.00056 -0.00157 -0.00099 1.51587 A4 1.85737 0.00175 0.00029 -0.00076 -0.00057 1.85680 A5 1.94905 0.00042 0.00439 0.01596 0.02032 1.96937 A6 1.98347 -0.00125 -0.00274 -0.01791 -0.02071 1.96276 A7 2.15380 -0.00028 -0.00058 0.00212 0.00126 2.15506 A8 2.16940 -0.00037 0.00074 0.01262 0.01340 2.18280 A9 1.95617 0.00018 -0.00013 -0.01806 -0.01819 1.93799 A10 1.87455 0.00006 0.00160 0.00895 0.01055 1.88510 A11 1.49949 0.00064 -0.00057 0.01051 0.00995 1.50944 A12 3.37423 0.00134 0.00085 -0.00233 -0.00156 3.37266 A13 3.45566 0.00082 -0.00070 -0.00756 -0.00824 3.44743 A14 3.37404 0.00070 0.00103 0.01945 0.02050 3.39454 A15 1.89310 -0.00010 -0.00081 0.00208 0.00118 1.89428 A16 4.32810 0.00027 0.00204 0.02357 0.02560 4.35370 A17 4.39612 -0.00054 0.00055 -0.01359 -0.01309 4.38303 D1 0.01257 0.00027 -0.00041 0.00423 0.00383 0.01640 D2 -1.88054 0.00036 0.00040 0.00215 0.00265 -1.87788 D3 2.00663 -0.00120 -0.00265 -0.01389 -0.01667 1.98996 D4 -1.96739 0.00000 0.00243 0.01939 0.02179 -1.94560 D5 -0.01230 -0.00027 0.00039 -0.00417 -0.00381 -0.01611 D6 -0.01239 -0.00027 0.00040 -0.00421 -0.00384 -0.01623 D7 -1.97308 -0.00039 -0.00440 -0.01886 -0.02312 -1.99620 D8 -1.87462 -0.00027 0.00012 -0.00925 -0.00912 -1.88374 D9 0.01245 0.00027 -0.00043 0.00434 0.00397 0.01642 Item Value Threshold Converged? Maximum Force 0.004536 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.061814 0.001800 NO RMS Displacement 0.023647 0.001200 NO Predicted change in Energy=-1.981692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.799819 1.353545 1.980899 2 17 0 2.618236 0.991060 -1.962357 3 17 0 -0.221126 2.493678 -0.119391 4 17 0 0.128439 -0.749647 0.153554 5 13 0 -1.761627 0.653503 0.002733 6 13 0 1.681894 1.075979 -0.006178 7 17 0 -2.625533 0.445095 -1.978966 8 35 0 -3.004003 0.659474 1.929692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.964043 0.000000 3 Cl 3.851913 3.703561 0.000000 4 Cl 3.859907 3.702192 3.273508 0.000000 5 Al 5.020956 4.812352 2.402979 2.358798 0.000000 6 Al 2.296797 2.170388 2.375747 2.402425 3.469352 7 Cl 6.777925 5.272141 3.665500 3.682311 2.171842 8 Br 5.845401 6.845989 3.912474 3.866844 2.292750 6 7 8 6 Al 0.000000 7 Cl 4.779523 0.000000 8 Br 5.087111 3.932786 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5140626 0.2313883 0.1809851 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1613.1925103503 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.44D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001431 -0.006359 0.001931 Rot= 0.999999 -0.001041 0.000237 -0.000890 Ang= -0.16 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22863985 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000206240 -0.000137210 -0.001466793 2 17 -0.000216659 0.000148201 0.001200152 3 17 -0.001019194 0.000138217 0.000266640 4 17 0.002421209 -0.001737309 -0.000087120 5 13 -0.002745570 0.002069508 -0.001374348 6 13 0.000888657 -0.000463025 0.001062461 7 17 0.000015251 -0.000302929 0.000652276 8 35 0.000450066 0.000284547 -0.000253268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002745570 RMS 0.001126334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002913201 RMS 0.000806176 Search for a local minimum. Step number 35 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 30 31 32 33 34 35 DE= -1.53D-04 DEPred=-1.98D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 5.0454D+00 2.6123D-01 Trust test= 7.71D-01 RLast= 8.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01060 0.01868 0.03473 0.03514 0.04508 Eigenvalues --- 0.05337 0.05982 0.07117 0.07539 0.10752 Eigenvalues --- 0.11880 0.15456 0.16806 0.21710 0.22468 Eigenvalues --- 0.25577 0.28258 0.41821 RFO step: Lambda=-1.57009599D-04 EMin= 1.06016759D-02 Quartic linear search produced a step of -0.17764. Iteration 1 RMS(Cart)= 0.01245572 RMS(Int)= 0.00008146 Iteration 2 RMS(Cart)= 0.00009611 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34032 -0.00119 -0.00196 0.00022 -0.00174 4.33857 R2 4.10144 -0.00118 0.00068 -0.00491 -0.00423 4.09721 R3 4.54097 -0.00044 -0.00860 -0.01727 -0.02588 4.51510 R4 4.48951 0.00108 -0.00270 0.01397 0.01128 4.50079 R5 4.45748 0.00291 -0.00355 0.02357 0.02001 4.47749 R6 4.53993 0.00004 -0.00023 -0.00607 -0.00629 4.53363 R7 4.10419 -0.00057 -0.00114 0.00082 -0.00032 4.10387 R8 4.33267 -0.00045 0.00074 0.00109 0.00183 4.33450 A1 1.62494 0.00067 0.00170 0.00220 0.00389 1.62883 A2 1.63267 0.00014 -0.00008 -0.00268 -0.00276 1.62991 A3 1.51587 -0.00055 0.00018 0.00042 0.00058 1.51645 A4 1.85680 0.00113 0.00010 0.01192 0.01202 1.86881 A5 1.96937 -0.00070 -0.00361 -0.00141 -0.00504 1.96432 A6 1.96276 0.00007 0.00368 -0.01026 -0.00661 1.95615 A7 2.15506 -0.00010 -0.00022 0.00778 0.00753 2.16258 A8 2.18280 -0.00137 -0.00238 -0.00707 -0.00945 2.17335 A9 1.93799 0.00107 0.00323 0.00684 0.01006 1.94805 A10 1.88510 0.00021 -0.00187 0.00289 0.00100 1.88611 A11 1.50944 -0.00026 -0.00177 0.00002 -0.00174 1.50770 A12 3.37266 0.00058 0.00028 0.01234 0.01260 3.38527 A13 3.44743 0.00081 0.00146 0.00686 0.00833 3.45575 A14 3.39454 -0.00005 -0.00364 0.00291 -0.00073 3.39381 A15 1.89428 -0.00006 -0.00021 -0.01008 -0.01030 1.88398 A16 4.35370 -0.00077 -0.00455 -0.00595 -0.01050 4.34320 A17 4.38303 0.00006 0.00233 0.00519 0.00753 4.39055 D1 0.01640 0.00005 -0.00068 0.00135 0.00067 0.01707 D2 -1.87788 0.00012 -0.00047 0.01143 0.01097 -1.86691 D3 1.98996 -0.00020 0.00296 -0.00983 -0.00687 1.98309 D4 -1.94560 -0.00084 -0.00387 -0.00739 -0.01126 -1.95685 D5 -0.01611 -0.00006 0.00068 -0.00144 -0.00076 -0.01687 D6 -0.01623 -0.00006 0.00068 -0.00141 -0.00072 -0.01695 D7 -1.99620 0.00093 0.00411 0.00118 0.00528 -1.99092 D8 -1.88374 0.00011 0.00162 0.00650 0.00812 -1.87562 D9 0.01642 0.00005 -0.00070 0.00131 0.00059 0.01701 Item Value Threshold Converged? Maximum Force 0.002913 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.035300 0.001800 NO RMS Displacement 0.012423 0.001200 NO Predicted change in Energy=-8.576695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.818500 1.346506 1.976017 2 17 0 2.610760 1.001828 -1.954918 3 17 0 -0.230077 2.490641 -0.114268 4 17 0 0.126909 -0.751148 0.152266 5 13 0 -1.766732 0.664393 -0.003826 6 13 0 1.679336 1.071750 0.001719 7 17 0 -2.621403 0.429389 -1.986369 8 35 0 -3.001193 0.669326 1.929367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.951482 0.000000 3 Cl 3.869387 3.697960 0.000000 4 Cl 3.869222 3.699009 3.272259 0.000000 5 Al 5.040774 4.804483 2.389286 2.369388 0.000000 6 Al 2.295874 2.168148 2.381714 2.399094 3.470066 7 Cl 6.792212 5.263479 3.670417 3.677043 2.171673 8 Br 5.859144 6.833172 3.895217 3.867927 2.293720 6 7 8 6 Al 0.000000 7 Cl 4.781368 0.000000 8 Br 5.077905 3.941420 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5148677 0.2309020 0.1807615 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1612.9149908607 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.002721 0.000064 -0.000989 Rot= 1.000000 0.000068 -0.000349 0.000450 Ang= 0.07 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22875996 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000122983 -0.000022787 -0.001149632 2 17 0.000043857 0.000122095 0.000385335 3 17 -0.000051528 0.000988007 0.000234430 4 17 0.001939818 -0.001027478 0.000071826 5 13 -0.002520335 0.000418964 -0.000859882 6 13 0.000503580 -0.000675260 0.001146034 7 17 -0.000124042 -0.000037465 0.000751440 8 35 0.000331634 0.000233924 -0.000579550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002520335 RMS 0.000859558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129634 RMS 0.000577767 Search for a local minimum. Step number 36 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 DE= -1.20D-04 DEPred=-8.58D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 5.0454D+00 1.5416D-01 Trust test= 1.40D+00 RLast= 5.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.01057 0.02409 0.03539 0.03698 0.04218 Eigenvalues --- 0.04683 0.06881 0.07003 0.07568 0.09413 Eigenvalues --- 0.11092 0.15275 0.16573 0.18421 0.22711 Eigenvalues --- 0.25602 0.28220 0.40319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 RFO step: Lambda=-3.56161093D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66545 -0.66545 Iteration 1 RMS(Cart)= 0.01123522 RMS(Int)= 0.00006673 Iteration 2 RMS(Cart)= 0.00007751 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33857 -0.00105 -0.00116 -0.00273 -0.00389 4.33469 R2 4.09721 -0.00033 -0.00282 -0.00004 -0.00286 4.09435 R3 4.51510 0.00069 -0.01722 0.01316 -0.00406 4.51104 R4 4.50079 0.00075 0.00750 0.00814 0.01564 4.51643 R5 4.47749 0.00213 0.01332 0.01577 0.02908 4.50658 R6 4.53363 -0.00017 -0.00419 -0.00755 -0.01174 4.52189 R7 4.10387 -0.00064 -0.00021 -0.00226 -0.00247 4.10139 R8 4.33450 -0.00066 0.00122 -0.00459 -0.00337 4.33113 A1 1.62883 0.00032 0.00259 -0.00246 0.00013 1.62896 A2 1.62991 0.00020 -0.00184 0.00065 -0.00119 1.62872 A3 1.51645 -0.00050 0.00039 -0.00211 -0.00173 1.51472 A4 1.86881 0.00078 0.00800 0.00169 0.00968 1.87849 A5 1.96432 -0.00046 -0.00336 -0.00267 -0.00607 1.95826 A6 1.95615 0.00027 -0.00440 -0.00204 -0.00647 1.94969 A7 2.16258 -0.00051 0.00501 -0.00334 0.00162 2.16420 A8 2.17335 -0.00072 -0.00629 -0.00465 -0.01095 2.16240 A9 1.94805 0.00036 0.00670 0.00108 0.00777 1.95582 A10 1.88611 0.00019 0.00067 0.00002 0.00068 1.88679 A11 1.50770 -0.00003 -0.00115 0.00384 0.00269 1.51040 A12 3.38527 0.00028 0.00839 -0.00042 0.00795 3.39322 A13 3.45575 0.00033 0.00554 0.00492 0.01047 3.46622 A14 3.39381 0.00016 -0.00049 0.00386 0.00337 3.39718 A15 1.88398 0.00036 -0.00686 0.00912 0.00224 1.88622 A16 4.34320 -0.00052 -0.00699 -0.00745 -0.01443 4.32877 A17 4.39055 0.00002 0.00501 0.00161 0.00663 4.39719 D1 0.01707 0.00007 0.00045 0.00232 0.00275 0.01983 D2 -1.86691 -0.00029 0.00730 -0.00680 0.00051 -1.86639 D3 1.98309 0.00010 -0.00457 -0.00110 -0.00567 1.97742 D4 -1.95685 -0.00060 -0.00749 -0.00983 -0.01732 -1.97418 D5 -0.01687 -0.00008 -0.00051 -0.00238 -0.00290 -0.01977 D6 -0.01695 -0.00007 -0.00048 -0.00237 -0.00285 -0.01980 D7 -1.99092 0.00060 0.00351 0.00164 0.00514 -1.98578 D8 -1.87562 0.00009 0.00540 0.00400 0.00940 -1.86621 D9 0.01701 0.00007 0.00040 0.00239 0.00277 0.01979 Item Value Threshold Converged? Maximum Force 0.002130 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.040181 0.001800 NO RMS Displacement 0.011219 0.001200 NO Predicted change in Energy=-6.495988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.839763 1.346564 1.969410 2 17 0 2.605646 1.007603 -1.945881 3 17 0 -0.235591 2.491679 -0.109682 4 17 0 0.132171 -0.755130 0.155820 5 13 0 -1.773570 0.668611 -0.012327 6 13 0 1.678347 1.065413 0.011435 7 17 0 -2.629349 0.424153 -1.991813 8 35 0 -3.001317 0.673792 1.923024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.936904 0.000000 3 Cl 3.884805 3.694149 0.000000 4 Cl 3.877793 3.693569 3.278339 0.000000 5 Al 5.066531 4.799071 2.387139 2.384777 0.000000 6 Al 2.293818 2.166637 2.389992 2.392881 3.474729 7 Cl 6.815666 5.267608 3.680646 3.691751 2.170364 8 Br 5.879880 6.820403 3.884050 3.870862 2.291937 6 7 8 6 Al 0.000000 7 Cl 4.793794 0.000000 8 Br 5.070186 3.940384 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5165695 0.2297001 0.1803201 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.8347507158 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.003783 0.000811 -0.002399 Rot= 1.000000 0.000118 -0.000266 0.000157 Ang= 0.04 deg. ExpMin= 6.39D-02 ExpMax= 6.10D+03 ExpMxC= 6.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7438.22883746 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000268215 0.000036846 -0.000493739 2 17 0.000212545 0.000063108 -0.000331792 3 17 0.000438276 0.000216709 0.000259106 4 17 0.000550228 -0.000015973 -0.000037163 5 13 -0.000862611 -0.000161067 -0.000562659 6 13 -0.000020850 -0.000194518 0.000790778 7 17 -0.000001755 -0.000059908 0.000558435 8 35 -0.000047619 0.000114805 -0.000182967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862611 RMS 0.000365233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554435 RMS 0.000261689 Search for a local minimum. Step number 37 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 DE= -7.75D-05 DEPred=-6.50D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 5.0454D+00 1.5218D-01 Trust test= 1.19D+00 RLast= 5.07D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01048 0.02387 0.03577 0.03706 0.04003 Eigenvalues --- 0.04686 0.06477 0.06760 0.07903 0.08821 Eigenvalues --- 0.11226 0.15120 0.16140 0.17512 0.22811 Eigenvalues --- 0.25593 0.28730 0.39673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 RFO step: Lambda=-6.12973765D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32447 -0.44313 0.11866 Iteration 1 RMS(Cart)= 0.00433612 RMS(Int)= 0.00001098 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33469 -0.00055 -0.00105 -0.00251 -0.00356 4.33113 R2 4.09435 0.00039 -0.00042 0.00108 0.00066 4.09501 R3 4.51104 0.00048 0.00175 0.00238 0.00414 4.51518 R4 4.51643 -0.00010 0.00374 -0.00079 0.00295 4.51938 R5 4.50658 0.00055 0.00706 0.00080 0.00786 4.51444 R6 4.52189 -0.00017 -0.00306 -0.00402 -0.00708 4.51481 R7 4.10139 -0.00050 -0.00076 -0.00263 -0.00340 4.09800 R8 4.33113 -0.00013 -0.00131 0.00095 -0.00036 4.33077 A1 1.62896 0.00022 -0.00042 0.00119 0.00077 1.62972 A2 1.62872 0.00022 -0.00006 0.00232 0.00225 1.63097 A3 1.51472 -0.00036 -0.00063 -0.00261 -0.00324 1.51148 A4 1.87849 0.00050 0.00171 0.00464 0.00635 1.88484 A5 1.95826 -0.00011 -0.00137 -0.00266 -0.00403 1.95423 A6 1.94969 0.00030 -0.00131 0.00215 0.00083 1.95051 A7 2.16420 -0.00043 -0.00037 0.00073 0.00037 2.16457 A8 2.16240 -0.00011 -0.00243 0.00146 -0.00098 2.16141 A9 1.95582 -0.00010 0.00133 -0.00275 -0.00142 1.95440 A10 1.88679 0.00018 0.00010 0.00007 0.00017 1.88696 A11 1.51040 -0.00009 0.00108 -0.00094 0.00014 1.51053 A12 3.39322 0.00014 0.00108 0.00202 0.00311 3.39633 A13 3.46622 -0.00019 0.00241 -0.00369 -0.00129 3.46493 A14 3.39718 0.00009 0.00118 -0.00087 0.00031 3.39749 A15 1.88622 0.00006 0.00195 -0.00409 -0.00214 1.88408 A16 4.32877 -0.00013 -0.00344 -0.00099 -0.00442 4.32435 A17 4.39719 0.00004 0.00126 0.00046 0.00173 4.39891 D1 0.01983 0.00001 0.00081 0.00119 0.00200 0.02182 D2 -1.86639 -0.00005 -0.00114 0.00528 0.00414 -1.86225 D3 1.97742 0.00017 -0.00103 0.00215 0.00114 1.97856 D4 -1.97418 -0.00014 -0.00428 -0.00220 -0.00648 -1.98066 D5 -0.01977 -0.00001 -0.00085 -0.00121 -0.00206 -0.02182 D6 -0.01980 -0.00001 -0.00084 -0.00120 -0.00204 -0.02185 D7 -1.98578 0.00023 0.00104 0.00251 0.00355 -1.98223 D8 -1.86621 0.00005 0.00209 0.00168 0.00377 -1.86244 D9 0.01979 0.00001 0.00083 0.00122 0.00204 0.02183 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.011486 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-9.637006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.843928 1.346410 1.967459 2 17 0 2.604157 1.010563 -1.945345 3 17 0 -0.234075 2.491826 -0.103604 4 17 0 0.134223 -0.754268 0.154173 5 13 0 -1.776706 0.669373 -0.015006 6 13 0 1.679623 1.062322 0.013835 7 17 0 -2.631440 0.418493 -1.992168 8 35 0 -3.003610 0.677967 1.920643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.934503 0.000000 3 Cl 3.882703 3.693469 0.000000 4 Cl 3.878576 3.690959 3.277075 0.000000 5 Al 5.073343 4.799435 2.389329 2.388938 0.000000 6 Al 2.291933 2.166986 2.391551 2.389133 3.478714 7 Cl 6.820509 5.269176 3.689546 3.692025 2.168567 8 Br 5.885806 6.819350 3.880462 3.875269 2.291747 6 7 8 6 Al 0.000000 7 Cl 4.798316 0.000000 8 Br 5.071126 3.939027 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5172162 0.2293590 0.1801698 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.6457952985 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000048 0.000723 -0.000483 Rot= 1.000000 0.000120 -0.000013 0.000119 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22884892 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000029099 0.000027663 -0.000037468 2 17 0.000201081 0.000041205 -0.000300952 3 17 0.000192186 -0.000070824 0.000089335 4 17 0.000077720 -0.000148280 0.000035679 5 13 -0.000014928 0.000012988 -0.000029569 6 13 -0.000234212 0.000122553 0.000254794 7 17 -0.000110664 -0.000017501 0.000133723 8 35 -0.000082083 0.000032197 -0.000145543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300952 RMS 0.000130768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358755 RMS 0.000122153 Search for a local minimum. Step number 38 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 DE= -1.15D-05 DEPred=-9.64D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D+00 5.8600D-02 Trust test= 1.19D+00 RLast= 1.95D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.01044 0.02414 0.03534 0.03910 0.04083 Eigenvalues --- 0.04715 0.06169 0.06575 0.07753 0.08738 Eigenvalues --- 0.11279 0.14254 0.15619 0.16903 0.22479 Eigenvalues --- 0.25751 0.28315 0.37919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 RFO step: Lambda=-1.12480554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10828 -0.03912 -0.16915 0.09998 Iteration 1 RMS(Cart)= 0.00161329 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33113 -0.00005 -0.00048 -0.00007 -0.00055 4.33057 R2 4.09501 0.00036 0.00030 0.00120 0.00149 4.09650 R3 4.51518 0.00007 0.00275 -0.00169 0.00106 4.51624 R4 4.51938 -0.00018 0.00027 -0.00101 -0.00074 4.51864 R5 4.51444 0.00017 0.00086 0.00053 0.00139 4.51583 R6 4.51481 0.00010 -0.00095 0.00059 -0.00036 4.51445 R7 4.09800 -0.00008 -0.00051 -0.00041 -0.00092 4.09708 R8 4.33077 -0.00008 -0.00046 -0.00020 -0.00065 4.33012 A1 1.62972 0.00011 -0.00030 0.00040 0.00010 1.62982 A2 1.63097 0.00001 0.00044 -0.00050 -0.00007 1.63090 A3 1.51148 -0.00009 -0.00053 0.00013 -0.00040 1.51109 A4 1.88484 0.00017 0.00016 0.00019 0.00035 1.88519 A5 1.95423 0.00002 -0.00035 -0.00009 -0.00043 1.95380 A6 1.95051 0.00019 0.00030 0.00096 0.00126 1.95178 A7 2.16457 -0.00032 -0.00060 -0.00125 -0.00184 2.16273 A8 2.16141 -0.00006 0.00008 -0.00051 -0.00043 2.16098 A9 1.95440 -0.00005 -0.00062 -0.00041 -0.00103 1.95337 A10 1.88696 0.00013 -0.00003 0.00017 0.00013 1.88709 A11 1.51053 -0.00003 0.00037 -0.00003 0.00034 1.51087 A12 3.39633 0.00008 -0.00037 0.00032 -0.00005 3.39627 A13 3.46493 -0.00008 -0.00025 -0.00044 -0.00069 3.46424 A14 3.39749 0.00010 0.00034 0.00014 0.00048 3.39797 A15 1.88408 0.00010 0.00095 0.00064 0.00160 1.88568 A16 4.32435 -0.00002 -0.00043 -0.00080 -0.00122 4.32313 A17 4.39891 0.00000 -0.00011 -0.00019 -0.00029 4.39862 D1 0.02182 -0.00001 0.00034 0.00020 0.00054 0.02236 D2 -1.86225 -0.00011 -0.00061 -0.00044 -0.00106 -1.86331 D3 1.97856 0.00017 0.00042 0.00128 0.00170 1.98026 D4 -1.98066 -0.00001 -0.00077 -0.00100 -0.00177 -1.98242 D5 -0.02182 0.00001 -0.00035 -0.00020 -0.00055 -0.02237 D6 -0.02185 0.00001 -0.00035 -0.00019 -0.00054 -0.02238 D7 -1.98223 0.00000 0.00021 -0.00025 -0.00003 -1.98226 D8 -1.86244 -0.00001 0.00025 0.00000 0.00025 -1.86219 D9 0.02183 -0.00001 0.00035 0.00019 0.00054 0.02237 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.003620 0.001800 NO RMS Displacement 0.001613 0.001200 NO Predicted change in Energy=-1.410709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.844617 1.348326 1.966833 2 17 0 2.604811 1.010578 -1.945781 3 17 0 -0.233348 2.491000 -0.102205 4 17 0 0.135225 -0.755360 0.154352 5 13 0 -1.776609 0.668273 -0.015069 6 13 0 1.679971 1.061549 0.014149 7 17 0 -2.633142 0.419934 -1.991240 8 35 0 -3.005426 0.678387 1.918949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.934479 0.000000 3 Cl 3.880785 3.693990 0.000000 4 Cl 3.879612 3.691605 3.277273 0.000000 5 Al 5.074065 4.800174 2.389892 2.389674 0.000000 6 Al 2.291641 2.167776 2.391162 2.388944 3.479003 7 Cl 6.821591 5.271345 3.690092 3.694419 2.168081 8 Br 5.888473 6.820649 3.880084 3.877257 2.291401 6 7 8 6 Al 0.000000 7 Cl 4.799604 0.000000 8 Br 5.072279 3.936366 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5175447 0.2291833 0.1801041 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.5350728625 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000092 0.000463 -0.000245 Rot= 1.000000 0.000071 0.000037 -0.000030 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22885072 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000017786 -0.000003424 0.000039547 2 17 0.000092964 0.000028195 -0.000099821 3 17 0.000119841 -0.000123484 0.000054375 4 17 -0.000029652 -0.000097840 0.000023920 5 13 0.000122464 0.000096639 0.000033448 6 13 -0.000136861 0.000167234 -0.000002934 7 17 -0.000099591 -0.000066322 -0.000016619 8 35 -0.000086952 -0.000000998 -0.000031917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167234 RMS 0.000081706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197136 RMS 0.000073595 Search for a local minimum. Step number 39 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 DE= -1.80D-06 DEPred=-1.41D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-03 DXNew= 5.0454D+00 1.5764D-02 Trust test= 1.27D+00 RLast= 5.25D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.01024 0.02386 0.03600 0.03964 0.04310 Eigenvalues --- 0.04669 0.06528 0.06768 0.07951 0.09016 Eigenvalues --- 0.10971 0.11715 0.15613 0.16715 0.21310 Eigenvalues --- 0.25064 0.27369 0.35192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-4.25010451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60357 -0.57122 -0.10474 0.12407 -0.05168 Iteration 1 RMS(Cart)= 0.00110731 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33057 0.00004 -0.00026 0.00009 -0.00016 4.33041 R2 4.09650 0.00013 0.00091 0.00010 0.00101 4.09751 R3 4.51624 0.00000 -0.00027 0.00060 0.00033 4.51657 R4 4.51864 -0.00015 -0.00090 -0.00073 -0.00163 4.51701 R5 4.51583 0.00005 0.00002 0.00050 0.00052 4.51635 R6 4.51445 0.00010 0.00008 0.00068 0.00076 4.51521 R7 4.09708 0.00006 -0.00050 0.00033 -0.00017 4.09691 R8 4.33012 0.00002 -0.00007 0.00002 -0.00004 4.33008 A1 1.62982 0.00009 0.00028 0.00026 0.00054 1.63036 A2 1.63090 0.00002 -0.00002 -0.00005 -0.00007 1.63083 A3 1.51109 -0.00006 -0.00019 -0.00023 -0.00042 1.51066 A4 1.88519 0.00016 0.00033 0.00034 0.00067 1.88586 A5 1.95380 0.00005 -0.00021 0.00027 0.00006 1.95385 A6 1.95178 0.00009 0.00092 0.00024 0.00115 1.95293 A7 2.16273 -0.00020 -0.00083 -0.00031 -0.00115 2.16158 A8 2.16098 -0.00006 0.00001 -0.00019 -0.00017 2.16080 A9 1.95337 0.00002 -0.00071 0.00047 -0.00024 1.95313 A10 1.88709 0.00009 0.00009 0.00039 0.00048 1.88757 A11 1.51087 -0.00004 -0.00007 0.00001 -0.00006 1.51081 A12 3.39627 0.00010 0.00014 0.00011 0.00025 3.39652 A13 3.46424 -0.00002 -0.00079 0.00048 -0.00031 3.46394 A14 3.39797 0.00005 0.00002 0.00040 0.00042 3.39838 A15 1.88568 0.00000 0.00020 -0.00034 -0.00014 1.88554 A16 4.32313 0.00004 -0.00038 0.00066 0.00028 4.32341 A17 4.39862 -0.00001 -0.00021 -0.00007 -0.00028 4.39834 D1 0.02236 -0.00001 0.00022 0.00025 0.00048 0.02284 D2 -1.86331 0.00000 0.00002 0.00059 0.00062 -1.86270 D3 1.98026 0.00007 0.00112 0.00044 0.00156 1.98181 D4 -1.98242 0.00005 -0.00060 0.00041 -0.00020 -1.98262 D5 -0.02237 0.00001 -0.00023 -0.00025 -0.00048 -0.02285 D6 -0.02238 0.00001 -0.00022 -0.00025 -0.00047 -0.02285 D7 -1.98226 -0.00003 0.00000 -0.00047 -0.00047 -1.98274 D8 -1.86219 -0.00001 0.00001 0.00018 0.00019 -1.86200 D9 0.02237 -0.00001 0.00022 0.00025 0.00048 0.02285 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003773 0.001800 NO RMS Displacement 0.001107 0.001200 YES Predicted change in Energy=-5.283311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.845165 1.348160 1.966412 2 17 0 2.605341 1.011579 -1.946510 3 17 0 -0.232583 2.490366 -0.101128 4 17 0 0.135458 -0.755686 0.154611 5 13 0 -1.776646 0.668054 -0.014729 6 13 0 1.680282 1.061646 0.013932 7 17 0 -2.633496 0.419272 -1.990609 8 35 0 -3.007423 0.679295 1.918008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.934687 0.000000 3 Cl 3.879676 3.694057 0.000000 4 Cl 3.879601 3.693002 3.276845 0.000000 5 Al 5.074307 4.801208 2.390066 2.389948 0.000000 6 Al 2.291554 2.168311 2.390300 2.389345 3.479381 7 Cl 6.821772 5.272399 3.691064 3.694537 2.167991 8 Br 5.890883 6.822612 3.880287 3.878974 2.291378 6 7 8 6 Al 0.000000 7 Cl 4.799949 0.000000 8 Br 5.074079 3.935063 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5177431 0.2290482 0.1800383 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.4179497638 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000386 0.000110 -0.000193 Rot= 1.000000 0.000026 0.000030 0.000036 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22885155 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000041524 -0.000007865 0.000062654 2 17 0.000014092 0.000017834 0.000043841 3 17 0.000028262 -0.000057257 0.000024258 4 17 -0.000044381 -0.000052552 0.000018678 5 13 0.000152019 0.000071726 0.000052233 6 13 -0.000051636 0.000094449 -0.000133543 7 17 -0.000084355 -0.000057149 -0.000059315 8 35 -0.000055525 -0.000009185 -0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152019 RMS 0.000063062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117312 RMS 0.000046636 Search for a local minimum. Step number 40 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 DE= -8.33D-07 DEPred=-5.28D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.62D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 0 1 1 1 1 1 1 1 Eigenvalues --- 0.01030 0.02403 0.03649 0.03947 0.04050 Eigenvalues --- 0.04659 0.06293 0.06725 0.07895 0.08770 Eigenvalues --- 0.09611 0.11667 0.15553 0.16621 0.19437 Eigenvalues --- 0.23937 0.28124 0.34926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.90451153D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.08935 -1.37822 0.20908 0.10628 -0.02649 Iteration 1 RMS(Cart)= 0.00098213 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33041 0.00007 0.00016 0.00024 0.00040 4.33081 R2 4.09751 -0.00003 0.00054 -0.00029 0.00025 4.09777 R3 4.51657 -0.00001 -0.00039 0.00008 -0.00031 4.51626 R4 4.51701 -0.00005 -0.00138 0.00004 -0.00135 4.51566 R5 4.51635 0.00000 0.00031 -0.00005 0.00025 4.51660 R6 4.51521 0.00006 0.00118 -0.00037 0.00082 4.51603 R7 4.09691 0.00009 0.00029 0.00016 0.00044 4.09735 R8 4.33008 0.00002 0.00008 0.00006 0.00014 4.33021 A1 1.63036 0.00004 0.00050 -0.00014 0.00035 1.63071 A2 1.63083 0.00001 -0.00027 -0.00002 -0.00029 1.63055 A3 1.51066 -0.00002 -0.00013 0.00005 -0.00009 1.51058 A4 1.88586 0.00011 0.00038 0.00032 0.00070 1.88656 A5 1.95385 0.00003 0.00035 0.00001 0.00036 1.95421 A6 1.95293 0.00004 0.00065 0.00019 0.00084 1.95377 A7 2.16158 -0.00012 -0.00071 -0.00045 -0.00115 2.16043 A8 2.16080 -0.00005 -0.00028 0.00001 -0.00027 2.16053 A9 1.95313 0.00004 0.00035 -0.00012 0.00024 1.95337 A10 1.88757 0.00005 0.00049 0.00016 0.00065 1.88822 A11 1.51081 -0.00002 -0.00011 0.00012 0.00001 1.51082 A12 3.39652 0.00009 0.00025 0.00036 0.00061 3.39713 A13 3.46394 0.00002 0.00025 0.00000 0.00025 3.46419 A14 3.39838 0.00003 0.00038 0.00028 0.00066 3.39905 A15 1.88554 -0.00001 -0.00038 0.00010 -0.00028 1.88526 A16 4.32341 0.00004 0.00063 0.00016 0.00079 4.32420 A17 4.39834 -0.00001 -0.00019 -0.00010 -0.00029 4.39805 D1 0.02284 0.00000 0.00028 -0.00012 0.00016 0.02300 D2 -1.86270 0.00000 0.00066 -0.00023 0.00044 -1.86226 D3 1.98181 0.00003 0.00096 0.00010 0.00107 1.98288 D4 -1.98262 0.00004 0.00035 0.00028 0.00064 -1.98199 D5 -0.02285 0.00000 -0.00028 0.00012 -0.00015 -0.02300 D6 -0.02285 0.00000 -0.00027 0.00012 -0.00014 -0.02300 D7 -1.98274 -0.00003 -0.00065 0.00008 -0.00058 -1.98331 D8 -1.86200 -0.00002 0.00008 -0.00022 -0.00014 -1.86214 D9 0.02285 0.00000 0.00027 -0.00012 0.00015 0.02300 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002592 0.001800 NO RMS Displacement 0.000982 0.001200 YES Predicted change in Energy=-2.504712D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.845447 1.347173 1.966337 2 17 0 2.606063 1.012811 -1.946822 3 17 0 -0.232101 2.490073 -0.100910 4 17 0 0.135591 -0.755850 0.154776 5 13 0 -1.776451 0.668225 -0.014361 6 13 0 1.680405 1.062014 0.013506 7 17 0 -2.634061 0.418086 -1.989997 8 35 0 -3.008794 0.680154 1.917459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.934707 0.000000 3 Cl 3.879566 3.693896 0.000000 4 Cl 3.879146 3.694335 3.276674 0.000000 5 Al 5.074059 4.802038 2.389904 2.390083 0.000000 6 Al 2.291765 2.168444 2.389586 2.389778 3.479324 7 Cl 6.822080 5.273941 3.692044 3.694475 2.168225 8 Br 5.892320 6.824218 3.880676 3.880247 2.291450 6 7 8 6 Al 0.000000 7 Cl 4.800342 0.000000 8 Br 5.075377 3.934122 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5178617 0.2289519 0.1799906 Standard basis: 3-21G (6D, 7F) 124 basis functions, 276 primitive gaussians, 124 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1611.3130569193 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 off. One-electron integrals computed using PRISM. NBasis= 124 RedAO= T EigKep= 4.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000381 -0.000061 -0.000125 Rot= 1.000000 -0.000001 0.000024 0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31078055. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7438.22885199 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000017953 -0.000003263 0.000019191 2 17 -0.000018436 0.000008908 0.000080315 3 17 -0.000027232 0.000015602 0.000009971 4 17 -0.000042858 0.000005240 0.000006222 5 13 0.000086600 -0.000002785 0.000006447 6 13 0.000037018 0.000012181 -0.000095821 7 17 -0.000037622 -0.000029889 -0.000018578 8 35 -0.000015424 -0.000005994 -0.000007749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095821 RMS 0.000036398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078988 RMS 0.000025794 Search for a local minimum. Step number 41 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 DE= -4.40D-07 DEPred=-2.50D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 3.22D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 0 1 1 1 1 1 1 Eigenvalues --- 0.01051 0.02405 0.03559 0.03934 0.04095 Eigenvalues --- 0.04719 0.05666 0.06560 0.07333 0.08834 Eigenvalues --- 0.09388 0.11746 0.15186 0.15814 0.18380 Eigenvalues --- 0.23308 0.27827 0.33172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-5.08119398D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72172 -1.15047 0.46181 -0.00937 -0.02370 Iteration 1 RMS(Cart)= 0.00059368 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33081 0.00002 0.00026 -0.00005 0.00020 4.33101 R2 4.09777 -0.00008 -0.00019 -0.00014 -0.00033 4.09744 R3 4.51626 0.00001 -0.00023 0.00015 -0.00008 4.51618 R4 4.51566 0.00002 -0.00023 -0.00005 -0.00028 4.51538 R5 4.51660 -0.00003 0.00019 -0.00037 -0.00017 4.51643 R6 4.51603 0.00002 0.00009 0.00029 0.00038 4.51641 R7 4.09735 0.00003 0.00028 -0.00007 0.00021 4.09756 R8 4.33021 0.00000 0.00009 0.00002 0.00011 4.33033 A1 1.63071 0.00000 0.00005 0.00004 0.00009 1.63080 A2 1.63055 0.00002 -0.00013 0.00008 -0.00004 1.63050 A3 1.51058 0.00000 0.00003 -0.00001 0.00002 1.51059 A4 1.88656 0.00006 0.00038 0.00013 0.00051 1.88707 A5 1.95421 0.00000 0.00012 -0.00018 -0.00006 1.95415 A6 1.95377 0.00001 0.00018 0.00006 0.00023 1.95400 A7 2.16043 -0.00005 -0.00039 -0.00014 -0.00053 2.15989 A8 2.16053 -0.00003 -0.00016 0.00000 -0.00016 2.16038 A9 1.95337 0.00003 0.00021 0.00003 0.00024 1.95361 A10 1.88822 0.00002 0.00027 -0.00008 0.00020 1.88842 A11 1.51082 -0.00002 0.00005 -0.00011 -0.00006 1.51077 A12 3.39713 0.00005 0.00041 0.00012 0.00053 3.39766 A13 3.46419 0.00002 0.00026 -0.00007 0.00019 3.46437 A14 3.39905 0.00000 0.00032 -0.00018 0.00014 3.39919 A15 1.88526 0.00000 -0.00014 0.00021 0.00007 1.88533 A16 4.32420 0.00002 0.00030 0.00010 0.00040 4.32460 A17 4.39805 -0.00001 -0.00006 -0.00014 -0.00020 4.39785 D1 0.02300 0.00000 -0.00003 -0.00014 -0.00016 0.02283 D2 -1.86226 0.00000 0.00011 -0.00035 -0.00023 -1.86249 D3 1.98288 0.00001 0.00019 -0.00010 0.00009 1.98297 D4 -1.98199 0.00002 0.00033 0.00024 0.00057 -1.98142 D5 -0.02300 0.00000 0.00003 0.00014 0.00017 -0.02283 D6 -0.02300 0.00000 0.00003 0.00014 0.00017 -0.02283 D7 -1.98331 0.00000 -0.00013 0.00033 0.00020 -1.98311 D8 -1.86214 -0.00001 -0.00009 -0.00028 -0.00036 -1.86250 D9 0.02300 0.00000 -0.00003 -0.00014 -0.00017 0.02283 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001760 0.001800 YES RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-5.836772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.2918 -DE/DX = 0.0 ! ! R2 R(2,6) 2.1684 -DE/DX = -0.0001 ! ! R3 R(3,5) 2.3899 -DE/DX = 0.0 ! ! R4 R(3,6) 2.3896 -DE/DX = 0.0 ! ! R5 R(4,5) 2.3901 -DE/DX = 0.0 ! ! R6 R(4,6) 2.3898 -DE/DX = 0.0 ! ! R7 R(5,7) 2.1682 -DE/DX = 0.0 ! ! R8 R(5,8) 2.2915 -DE/DX = 0.0 ! ! A1 A(5,3,6) 93.4329 -DE/DX = 0.0 ! ! A2 A(5,4,6) 93.4235 -DE/DX = 0.0 ! ! A3 A(3,5,4) 86.5496 -DE/DX = 0.0 ! ! A4 A(3,5,7) 108.0918 -DE/DX = 0.0001 ! ! A5 A(3,5,8) 111.9679 -DE/DX = 0.0 ! ! A6 A(4,5,8) 111.9425 -DE/DX = 0.0 ! ! A7 A(7,5,8) 123.7833 -DE/DX = 0.0 ! ! A8 A(1,6,2) 123.7895 -DE/DX = 0.0 ! ! A9 A(1,6,3) 111.9196 -DE/DX = 0.0 ! ! A10 A(2,6,4) 108.1873 -DE/DX = 0.0 ! ! A11 A(3,6,4) 86.5637 -DE/DX = 0.0 ! ! A12 L(4,5,7,3,-1) 194.6415 -DE/DX = 0.0001 ! ! A13 L(1,6,4,3,-1) 198.4833 -DE/DX = 0.0 ! ! A14 L(2,6,3,4,-1) 194.751 -DE/DX = 0.0 ! ! A15 L(4,5,7,3,-2) 108.0172 -DE/DX = 0.0 ! ! A16 L(1,6,4,3,-2) 247.7583 -DE/DX = 0.0 ! ! A17 L(2,6,3,4,-2) 251.9895 -DE/DX = 0.0 ! ! D1 D(6,3,5,4) 1.3177 -DE/DX = 0.0 ! ! D2 D(6,3,5,7) -106.6995 -DE/DX = 0.0 ! ! D3 D(6,3,5,8) 113.6107 -DE/DX = 0.0 ! ! D4 D(5,3,6,1) -113.5595 -DE/DX = 0.0 ! ! D5 D(5,3,6,4) -1.3178 -DE/DX = 0.0 ! ! D6 D(6,4,5,3) -1.3176 -DE/DX = 0.0 ! ! D7 D(6,4,5,8) -113.6355 -DE/DX = 0.0 ! ! D8 D(5,4,6,2) -106.6928 -DE/DX = 0.0 ! ! D9 D(5,4,6,3) 1.3177 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.845447 1.347173 1.966337 2 17 0 2.606063 1.012811 -1.946822 3 17 0 -0.232101 2.490073 -0.100910 4 17 0 0.135591 -0.755850 0.154776 5 13 0 -1.776451 0.668225 -0.014361 6 13 0 1.680405 1.062014 0.013506 7 17 0 -2.634061 0.418086 -1.989997 8 35 0 -3.008794 0.680154 1.917459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.934707 0.000000 3 Cl 3.879566 3.693896 0.000000 4 Cl 3.879146 3.694335 3.276674 0.000000 5 Al 5.074059 4.802038 2.389904 2.390083 0.000000 6 Al 2.291765 2.168444 2.389586 2.389778 3.479324 7 Cl 6.822080 5.273941 3.692044 3.694475 2.168225 8 Br 5.892320 6.824218 3.880676 3.880247 2.291450 6 7 8 6 Al 0.000000 7 Cl 4.800342 0.000000 8 Br 5.075377 3.934122 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5178617 0.2289519 0.1799906 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -479.57336-479.57326-100.89826-100.89794-100.84095 Alpha occ. eigenvalues -- -100.84085 -62.12692 -62.12682 -55.79782 -55.79761 Alpha occ. eigenvalues -- -55.73003 -55.72993 -55.72744 -55.72737 -55.72732 Alpha occ. eigenvalues -- -55.72727 -9.46387 -9.46268 -9.40805 -9.40766 Alpha occ. eigenvalues -- -8.64464 -8.64454 -7.23133 -7.23113 -7.22901 Alpha occ. eigenvalues -- -7.22869 -7.22474 -7.22430 -7.17751 -7.17750 Alpha occ. eigenvalues -- -7.17023 -7.17022 -7.17020 -7.17018 -6.43573 Alpha occ. eigenvalues -- -6.43563 -6.42543 -6.42534 -6.42528 -6.42519 Alpha occ. eigenvalues -- -4.25699 -4.25648 -2.80615 -2.80587 -2.80533 Alpha occ. eigenvalues -- -2.80530 -2.80507 -2.80503 -2.52826 -2.52815 Alpha occ. eigenvalues -- -2.52483 -2.52483 -2.52474 -2.52470 -2.51674 Alpha occ. eigenvalues -- -2.51673 -2.51663 -2.51663 -0.91163 -0.88665 Alpha occ. eigenvalues -- -0.84285 -0.84110 -0.80292 -0.80214 -0.51808 Alpha occ. eigenvalues -- -0.49911 -0.46015 -0.43359 -0.42983 -0.41309 Alpha occ. eigenvalues -- -0.40109 -0.39667 -0.39553 -0.37718 -0.35597 Alpha occ. eigenvalues -- -0.35177 -0.35000 -0.34944 -0.32942 -0.32849 Alpha occ. eigenvalues -- -0.32750 -0.32655 Alpha virt. eigenvalues -- -0.10326 -0.08108 -0.05934 -0.00417 -0.00030 Alpha virt. eigenvalues -- 0.00268 0.02682 0.03901 0.12239 0.15076 Alpha virt. eigenvalues -- 0.16017 0.17276 0.17796 0.19650 0.20551 Alpha virt. eigenvalues -- 0.26042 0.48956 0.51027 0.52756 0.54402 Alpha virt. eigenvalues -- 0.54924 0.56404 0.57623 0.58374 0.63601 Alpha virt. eigenvalues -- 0.63682 0.64170 0.64697 0.65477 0.67580 Alpha virt. eigenvalues -- 0.68559 0.69030 0.72981 0.73439 0.76429 Alpha virt. eigenvalues -- 0.76650 0.85196 0.87634 0.96604 0.99322 Alpha virt. eigenvalues -- 24.40147 24.70444 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.902885 -0.016127 -0.015670 -0.015681 -0.004607 0.340081 2 Cl -0.016127 17.141033 -0.018317 -0.018294 -0.002986 0.261011 3 Cl -0.015670 -0.018317 17.351879 -0.045760 0.078987 0.079042 4 Cl -0.015681 -0.018294 -0.045760 17.351822 0.079065 0.078968 5 Al -0.004607 -0.002986 0.078987 0.079065 11.392049 -0.076814 6 Al 0.340081 0.261011 0.079042 0.078968 -0.076814 11.391983 7 Cl 0.000000 0.000010 -0.018393 -0.018300 0.261002 -0.002968 8 Br 0.000007 0.000000 -0.015621 -0.015641 0.340151 -0.004618 7 8 1 Br 0.000000 0.000007 2 Cl 0.000010 0.000000 3 Cl -0.018393 -0.015621 4 Cl -0.018300 -0.015641 5 Al 0.261002 0.340151 6 Al -0.002968 -0.004618 7 Cl 17.141061 -0.016149 8 Br -0.016149 34.902529 Mulliken charges: 1 1 Br -0.190888 2 Cl -0.346330 3 Cl -0.396148 4 Cl -0.396180 5 Al 0.933152 6 Al 0.933316 7 Cl -0.346264 8 Br -0.190658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.190888 2 Cl -0.346330 3 Cl -0.396148 4 Cl -0.396180 5 Al 0.933152 6 Al 0.933316 7 Cl -0.346264 8 Br -0.190658 Electronic spatial extent (au): = 5786.7235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0411 Y= 0.1629 Z= 2.1628 Tot= 2.1693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -122.4437 YY= -116.3870 ZZ= -125.2093 XY= -0.6968 XZ= -0.0141 YZ= 1.2084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0970 YY= 4.9597 ZZ= -3.8627 XY= -0.6968 XZ= -0.0141 YZ= 1.2084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6678 YYY= -307.1824 ZZZ= -45.3154 XYY= 5.0991 XXY= -106.0961 XXZ= -1.4966 XZZ= 6.3791 YZZ= -108.6165 YYZ= -19.8661 XYZ= 2.1795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3660.2841 YYYY= -1159.2881 ZZZZ= -1580.2589 XXXY= -171.7416 XXXZ= -1.1754 YYYX= -147.3954 YYYZ= -92.7069 ZZZX= -2.6838 ZZZY= -78.8044 XXYY= -771.2623 XXZZ= -906.6413 YYZZ= -462.1976 XXYZ= -19.9843 YYXZ= 2.5043 ZZXY= -56.4945 N-N= 1.611313056919D+03 E-N=-2.100215464374D+04 KE= 7.443287869699D+03 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\3-21G\Al2Br2Cl4\SCAN-USER-1\25-Jan-20 14\0\\# opt b3lyp/3-21g nosymm geom=connectivity\\Al2Cl4Br2_3_321G\\0, 1\Br,2.8454467758,1.3471731219,1.9663365199\Cl,2.6060628018,1.01281092 69,-1.9468224579\Cl,-0.2321008704,2.4900733269,-0.1009102899\Cl,0.1355 907305,-0.7558501476,0.1547763312\Al,-1.7764505575,0.6682245254,-0.014 3614109\Al,1.6804052409,1.0620142211,0.0135057403\Cl,-2.6340606093,0.4 180862095,-1.989996697\Br,-3.0087941318,0.6801538458,1.9174591543\\Ver sion=ES64L-G09RevD.01\HF=-7438.228852\RMSD=6.375e-09\RMSF=3.640e-05\Di pole=-0.0161805,0.0640733,0.8509231\Quadrupole=-0.815595,3.6874118,-2. 8718167,-0.518048,-0.0104715,0.8984436\PG=C01 [X(Al2Br2Cl4)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 20 minutes 43.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:11:28 2014.