Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86306/Gau-17934.inp" -scrdir="/home/scan-user-1/run/86306/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17935. 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.6341125.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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_1_631G ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.76062 0.00012 0.00034 Al -1.76086 0.00012 -0.00005 Cl 2.80094 -1.9034 -0.00297 Cl 2.80075 1.90352 0.00277 Cl -2.79965 1.90431 0.00351 Cl -2.80143 -1.9031 -0.00357 Br -0.00009 0.00291 -1.80988 Br -0.00012 -0.00364 1.8099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1693 estimate D2E/DX2 ! ! R2 R(1,4) 2.1691 estimate D2E/DX2 ! ! R3 R(1,7) 2.5253 estimate D2E/DX2 ! ! R4 R(1,8) 2.5248 estimate D2E/DX2 ! ! R5 R(2,5) 2.1691 estimate D2E/DX2 ! ! R6 R(2,6) 2.1691 estimate D2E/DX2 ! ! R7 R(2,7) 2.525 estimate D2E/DX2 ! ! R8 R(2,8) 2.5251 estimate D2E/DX2 ! ! A1 A(3,1,4) 122.6876 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.5272 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.5258 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.5226 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.5672 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.5779 estimate D2E/DX2 ! ! A7 A(5,2,6) 122.7192 estimate D2E/DX2 ! ! A8 A(5,2,7) 109.5209 estimate D2E/DX2 ! ! A9 A(5,2,8) 109.5157 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.5318 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.5342 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.5766 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.4185 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.427 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.4006 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -111.4007 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0218 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.4018 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 111.3604 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.0218 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 111.3446 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -111.4099 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.0218 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -111.3493 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 111.4077 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0218 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.760619 0.000115 0.000337 2 13 0 -1.760864 0.000115 -0.000045 3 17 0 2.800937 -1.903401 -0.002974 4 17 0 2.800752 1.903519 0.002768 5 17 0 -2.799646 1.904308 0.003506 6 17 0 -2.801434 -1.903100 -0.003568 7 35 0 -0.000087 0.002909 -1.809876 8 35 0 -0.000118 -0.003638 1.809899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.521483 0.000000 3 Cl 2.169250 4.943016 0.000000 4 Cl 2.169062 4.942802 3.806924 0.000000 5 Cl 4.941860 2.169108 6.772387 5.600398 0.000000 6 Cl 4.943134 2.169107 5.602371 6.773099 3.807415 7 Br 2.525265 2.525041 3.839876 3.839622 3.839427 8 Br 2.524821 2.525102 3.839468 3.840292 3.839358 6 7 8 6 Cl 0.000000 7 Br 3.839683 0.000000 8 Br 3.839790 3.619781 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): 0.4935903 0.2853122 0.2836835 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1732.3167235768 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= 174 RedAO= T EigKep= 6.67D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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) = -7469.53249644 A.U. after 13 cycles NFock= 13 Conv=0.80D-09 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.98045-482.98023-101.55468-101.55467-101.55467 Alpha occ. eigenvalues -- -101.55464 -61.94289 -61.94081 -56.45859 -56.45837 Alpha occ. eigenvalues -- -56.45809 -56.45796 -56.45672 -56.45641 -56.18662 Alpha occ. eigenvalues -- -56.18661 -9.47195 -9.47194 -9.47193 -9.47190 Alpha occ. eigenvalues -- -8.65052 -8.64989 -7.23273 -7.23272 -7.23272 Alpha occ. eigenvalues -- -7.23268 -7.22766 -7.22764 -7.22763 -7.22760 Alpha occ. eigenvalues -- -7.22746 -7.22744 -7.22743 -7.22740 -6.59703 Alpha occ. eigenvalues -- -6.59697 -6.59613 -6.59608 -6.59099 -6.59094 Alpha occ. eigenvalues -- -4.25962 -4.25961 -2.81461 -2.81460 -2.81343 Alpha occ. eigenvalues -- -2.81341 -2.81145 -2.81144 -2.71491 -2.71487 Alpha occ. eigenvalues -- -2.71483 -2.71478 -2.71067 -2.71062 -2.70997 Alpha occ. eigenvalues -- -2.70992 -2.70884 -2.70879 -0.84342 -0.83139 Alpha occ. eigenvalues -- -0.82333 -0.82326 -0.82316 -0.82085 -0.48495 Alpha occ. eigenvalues -- -0.48012 -0.42138 -0.41808 -0.40923 -0.39791 Alpha occ. eigenvalues -- -0.39502 -0.37924 -0.36462 -0.36408 -0.35044 Alpha occ. eigenvalues -- -0.35032 -0.34769 -0.34315 -0.34165 -0.33726 Alpha occ. eigenvalues -- -0.33443 -0.33155 Alpha virt. eigenvalues -- -0.08313 -0.08076 -0.04300 0.00310 0.00382 Alpha virt. eigenvalues -- 0.01573 0.01920 0.03199 0.07829 0.09897 Alpha virt. eigenvalues -- 0.13130 0.14223 0.15247 0.15294 0.17886 Alpha virt. eigenvalues -- 0.20261 0.21801 0.26363 0.30447 0.31492 Alpha virt. eigenvalues -- 0.31509 0.32094 0.32306 0.34538 0.34564 Alpha virt. eigenvalues -- 0.36200 0.39380 0.39766 0.41283 0.41991 Alpha virt. eigenvalues -- 0.42052 0.42729 0.46533 0.47204 0.47320 Alpha virt. eigenvalues -- 0.47546 0.48519 0.48938 0.50753 0.51417 Alpha virt. eigenvalues -- 0.54081 0.54637 0.57084 0.57848 0.57879 Alpha virt. eigenvalues -- 0.58762 0.58875 0.58900 0.60320 0.60707 Alpha virt. eigenvalues -- 0.61909 0.62716 0.64449 0.69945 0.70841 Alpha virt. eigenvalues -- 0.72414 0.84356 0.85365 0.85464 0.85569 Alpha virt. eigenvalues -- 0.85576 0.85591 0.85660 0.85816 0.87673 Alpha virt. eigenvalues -- 0.88021 0.91191 0.91249 0.91552 0.91775 Alpha virt. eigenvalues -- 0.92354 0.94653 0.94673 0.95005 0.97732 Alpha virt. eigenvalues -- 1.02450 1.17959 1.18573 1.22912 1.23134 Alpha virt. eigenvalues -- 1.59578 1.69866 2.01731 2.04861 4.24274 Alpha virt. eigenvalues -- 4.26348 4.27610 4.27763 8.65819 8.78008 Alpha virt. eigenvalues -- 75.20111 77.54563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.187725 -0.004971 0.383235 0.383285 -0.002359 -0.002361 2 Al -0.004971 11.187726 -0.002361 -0.002362 0.383268 0.383273 3 Cl 0.383235 -0.002361 16.892410 -0.012969 -0.000001 0.000008 4 Cl 0.383285 -0.002362 -0.012969 16.892189 0.000008 -0.000001 5 Cl -0.002359 0.383268 -0.000001 0.000008 16.892276 -0.012947 6 Cl -0.002361 0.383273 0.000008 -0.000001 -0.012947 16.892215 7 Br 0.208111 0.208213 -0.014980 -0.014986 -0.014997 -0.014986 8 Br 0.208237 0.208129 -0.014993 -0.014963 -0.014996 -0.014979 7 8 1 Al 0.208111 0.208237 2 Al 0.208213 0.208129 3 Cl -0.014980 -0.014993 4 Cl -0.014986 -0.014963 5 Cl -0.014997 -0.014996 6 Cl -0.014986 -0.014979 7 Br 34.858000 -0.035734 8 Br -0.035734 34.857819 Mulliken charges: 1 1 Al 0.639098 2 Al 0.639085 3 Cl -0.230350 4 Cl -0.230201 5 Cl -0.230251 6 Cl -0.230221 7 Br -0.178641 8 Br -0.178520 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.639098 2 Al 0.639085 3 Cl -0.230350 4 Cl -0.230201 5 Cl -0.230251 6 Cl -0.230221 7 Br -0.178641 8 Br -0.178520 Electronic spatial extent (au): = 4153.8506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= -0.0001 Z= 0.0023 Tot= 0.0035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.3972 YY= -122.4575 ZZ= -106.1858 XY= 0.0048 XZ= 0.0021 YZ= -0.0279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7170 YY= -4.7773 ZZ= 11.4943 XY= 0.0048 XZ= 0.0021 YZ= -0.0279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0355 YYY= -0.0218 ZZZ= 0.0061 XYY= -0.0036 XXY= 0.0062 XXZ= 0.0051 XZZ= -0.0038 YZZ= -0.0088 YYZ= -0.0009 XYZ= 0.0053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3141.7928 YYYY= -1250.1458 ZZZZ= -801.2549 XXXY= 0.0321 XXXZ= 0.0058 YYYX= 0.0337 YYYZ= -0.2743 ZZZX= -0.0041 ZZZY= -0.4003 XXYY= -759.7988 XXZZ= -621.8539 YYZZ= -353.7688 XXYZ= -0.2196 YYXZ= -0.0069 ZZXY= 0.0036 N-N= 1.732316723577D+03 E-N=-2.125820380387D+04 KE= 7.429478676252D+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 13 0.002445547 -0.000046065 -0.000041735 2 13 -0.002408911 0.000010026 -0.000017905 3 17 -0.009547372 0.019184219 0.000034271 4 17 -0.009535764 -0.019151315 -0.000013031 5 17 0.009507042 -0.019173279 -0.000033595 6 17 0.009533751 0.019166462 0.000038994 7 35 0.000002674 -0.000028330 0.016528635 8 35 0.000003033 0.000038281 -0.016495633 ------------------------------------------------------------------- Cartesian Forces: Max 0.019184219 RMS 0.009979625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021412873 RMS 0.008386682 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 --- 0.00230 0.06767 0.06771 0.08168 0.08262 Eigenvalues --- 0.09964 0.13834 0.13835 0.13835 0.13837 Eigenvalues --- 0.16096 0.16581 0.17400 0.20689 0.20697 Eigenvalues --- 0.20697 0.20700 0.25000 RFO step: Lambda=-1.49600808D-02 EMin= 2.30000311D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.05732747 RMS(Int)= 0.00006477 Iteration 2 RMS(Cart)= 0.00009174 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09929 -0.02141 0.00000 -0.08436 -0.08436 4.01493 R2 4.09893 -0.02138 0.00000 -0.08419 -0.08419 4.01475 R3 4.77206 -0.01173 0.00000 -0.12405 -0.12405 4.64801 R4 4.77122 -0.01171 0.00000 -0.12379 -0.12379 4.64743 R5 4.09902 -0.02138 0.00000 -0.08422 -0.08422 4.01480 R6 4.09902 -0.02139 0.00000 -0.08424 -0.08424 4.01478 R7 4.77164 -0.01172 0.00000 -0.12396 -0.12396 4.64768 R8 4.77175 -0.01171 0.00000 -0.12385 -0.12385 4.64790 A1 2.14130 -0.00161 0.00000 -0.00791 -0.00791 2.13339 A2 1.91161 0.00045 0.00000 0.00219 0.00219 1.91380 A3 1.91159 0.00045 0.00000 0.00216 0.00216 1.91374 A4 1.91153 0.00046 0.00000 0.00221 0.00220 1.91373 A5 1.91231 0.00043 0.00000 0.00202 0.00201 1.91432 A6 1.59834 0.00041 0.00000 0.00233 0.00232 1.60066 A7 2.14185 -0.00164 0.00000 -0.00804 -0.00804 2.13382 A8 1.91150 0.00046 0.00000 0.00223 0.00223 1.91373 A9 1.91141 0.00046 0.00000 0.00220 0.00220 1.91361 A10 1.91169 0.00046 0.00000 0.00219 0.00219 1.91388 A11 1.91173 0.00045 0.00000 0.00212 0.00212 1.91385 A12 1.59831 0.00041 0.00000 0.00232 0.00232 1.60063 A13 1.54319 -0.00041 0.00000 -0.00229 -0.00228 1.54091 A14 1.54334 -0.00042 0.00000 -0.00236 -0.00236 1.54099 D1 1.94431 0.00072 0.00000 0.00359 0.00360 1.94791 D2 -1.94431 -0.00070 0.00000 -0.00346 -0.00347 -1.94778 D3 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 D4 -1.94433 -0.00073 0.00000 -0.00362 -0.00362 -1.94795 D5 1.94360 0.00073 0.00000 0.00364 0.00364 1.94725 D6 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D7 1.94333 0.00073 0.00000 0.00366 0.00367 1.94700 D8 -1.94447 -0.00072 0.00000 -0.00355 -0.00355 -1.94802 D9 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D10 -1.94341 -0.00074 0.00000 -0.00369 -0.00369 -1.94710 D11 1.94443 0.00073 0.00000 0.00361 0.00361 1.94804 D12 0.00038 0.00000 0.00000 -0.00001 -0.00001 0.00037 Item Value Threshold Converged? Maximum Force 0.021413 0.000450 NO RMS Force 0.008387 0.000300 NO Maximum Displacement 0.116709 0.001800 NO RMS Displacement 0.057354 0.001200 NO Predicted change in Energy=-8.035353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.712882 0.000057 0.000241 2 13 0 -1.713061 0.000146 -0.000079 3 17 0 2.739190 -1.860222 -0.002952 4 17 0 2.738992 1.860339 0.002826 5 17 0 -2.738039 1.861082 0.003390 6 17 0 -2.739678 -1.859871 -0.003410 7 35 0 -0.000050 0.002812 -1.764860 8 35 0 -0.000077 -0.003516 1.764890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425944 0.000000 3 Cl 2.124607 4.825300 0.000000 4 Cl 2.124513 4.825049 3.720566 0.000000 5 Cl 4.824327 2.124541 6.621796 5.477031 0.000000 6 Cl 4.825416 2.124527 5.478867 6.622373 3.720960 7 Br 2.459620 2.459444 3.752153 3.751996 3.751862 8 Br 2.459315 2.459561 3.751827 3.752509 3.751805 6 7 8 6 Cl 0.000000 7 Br 3.752047 0.000000 8 Br 3.752113 3.529756 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): 0.5179442 0.2987233 0.2974017 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1774.0439641319 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000013 0.000006 0.000007 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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) = -7469.54142877 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0053 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 13 0.001802739 -0.000028961 -0.000028445 2 13 -0.001776304 0.000008741 -0.000004669 3 17 -0.003250979 0.007904289 0.000013205 4 17 -0.003246771 -0.007884976 -0.000002004 5 17 0.003228581 -0.007898983 -0.000014094 6 17 0.003241352 0.007895255 0.000015816 7 35 0.000005089 -0.000009028 0.004041832 8 35 -0.000003708 0.000013663 -0.004021640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007904289 RMS 0.003709997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008491336 RMS 0.003170354 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= -8.93D-03 DEPred=-8.04D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0051D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06769 0.07344 0.08232 0.08338 Eigenvalues --- 0.09902 0.13880 0.13881 0.13881 0.13883 Eigenvalues --- 0.15128 0.16523 0.17310 0.17378 0.20691 Eigenvalues --- 0.20697 0.20699 0.25000 RFO step: Lambda=-3.54400217D-04 EMin= 2.30000293D-03 Quartic linear search produced a step of 0.43986. Iteration 1 RMS(Cart)= 0.02445196 RMS(Int)= 0.00008673 Iteration 2 RMS(Cart)= 0.00012246 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01493 -0.00849 -0.03711 -0.01349 -0.05060 3.96433 R2 4.01475 -0.00847 -0.03703 -0.01343 -0.05046 3.96429 R3 4.64801 -0.00309 -0.05457 0.01952 -0.03505 4.61296 R4 4.64743 -0.00307 -0.05445 0.01974 -0.03471 4.61272 R5 4.01480 -0.00848 -0.03704 -0.01345 -0.05049 3.96431 R6 4.01478 -0.00848 -0.03706 -0.01345 -0.05050 3.96427 R7 4.64768 -0.00308 -0.05452 0.01964 -0.03489 4.61279 R8 4.64790 -0.00308 -0.05448 0.01958 -0.03490 4.61300 A1 2.13339 -0.00187 -0.00348 -0.01213 -0.01561 2.11778 A2 1.91380 0.00051 0.00096 0.00322 0.00416 1.91795 A3 1.91374 0.00051 0.00095 0.00323 0.00416 1.91791 A4 1.91373 0.00051 0.00097 0.00323 0.00418 1.91791 A5 1.91432 0.00048 0.00089 0.00307 0.00393 1.91825 A6 1.60066 0.00055 0.00102 0.00402 0.00503 1.60568 A7 2.13382 -0.00189 -0.00354 -0.01225 -0.01578 2.11804 A8 1.91373 0.00051 0.00098 0.00325 0.00421 1.91794 A9 1.91361 0.00051 0.00097 0.00325 0.00420 1.91781 A10 1.91388 0.00051 0.00096 0.00320 0.00414 1.91802 A11 1.91385 0.00050 0.00093 0.00319 0.00410 1.91795 A12 1.60063 0.00055 0.00102 0.00403 0.00503 1.60566 A13 1.54091 -0.00055 -0.00100 -0.00401 -0.00499 1.53592 A14 1.54099 -0.00056 -0.00104 -0.00404 -0.00506 1.53593 D1 1.94791 0.00085 0.00158 0.00554 0.00715 1.95505 D2 -1.94778 -0.00083 -0.00152 -0.00554 -0.00708 -1.95486 D3 0.00037 0.00000 0.00000 -0.00009 -0.00009 0.00028 D4 -1.94795 -0.00085 -0.00159 -0.00553 -0.00714 -1.95509 D5 1.94725 0.00085 0.00160 0.00569 0.00731 1.95456 D6 -0.00037 0.00000 0.00000 0.00009 0.00009 -0.00028 D7 1.94700 0.00086 0.00161 0.00574 0.00738 1.95437 D8 -1.94802 -0.00085 -0.00156 -0.00550 -0.00708 -1.95510 D9 -0.00037 0.00000 0.00000 0.00009 0.00009 -0.00028 D10 -1.94710 -0.00086 -0.00162 -0.00574 -0.00739 -1.95449 D11 1.94804 0.00085 0.00159 0.00551 0.00712 1.95516 D12 0.00037 0.00000 0.00000 -0.00009 -0.00009 0.00028 Item Value Threshold Converged? Maximum Force 0.008491 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.059495 0.001800 NO RMS Displacement 0.024473 0.001200 NO Predicted change in Energy=-1.267970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.695661 -0.000015 0.000133 2 13 0 -1.695751 0.000201 -0.000088 3 17 0 2.723294 -1.828909 -0.002987 4 17 0 2.723220 1.828899 0.002939 5 17 0 -2.722469 1.829599 0.003278 6 17 0 -2.723748 -1.828457 -0.003259 7 35 0 0.000005 0.002852 -1.755881 8 35 0 -0.000052 -0.003342 1.755912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.391411 0.000000 3 Cl 2.097831 4.782636 0.000000 4 Cl 2.097811 4.782410 3.657813 0.000000 5 Cl 4.781984 2.097823 6.560568 5.445689 0.000000 6 Cl 4.782717 2.097803 5.447042 6.560926 3.658062 7 Br 2.441074 2.440984 3.720791 3.720726 3.720687 8 Br 2.440945 2.441094 3.720623 3.721053 3.720612 6 7 8 6 Cl 0.000000 7 Br 3.720779 0.000000 8 Br 3.720785 3.511798 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): 0.5294477 0.3043820 0.3009851 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1789.6909140653 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= 174 RedAO= T EigKep= 6.60D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000012 0.000045 0.000006 Rot= 1.000000 0.000004 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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=118699355. 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) = -7469.54260365 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0053 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 13 -0.001488450 -0.000009341 -0.000009672 2 13 0.001502661 0.000006827 0.000004490 3 17 0.000650815 0.000017937 -0.000000802 4 17 0.000647895 -0.000014461 0.000005334 5 17 -0.000656639 -0.000021048 -0.000001061 6 17 -0.000655126 0.000017759 -0.000000626 7 35 0.000001309 -0.000002065 0.000207592 8 35 -0.000002465 0.000004391 -0.000205256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502661 RMS 0.000510881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001110155 RMS 0.000402307 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-03 DEPred=-1.27D-03 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8208D-01 Trust test= 9.27D-01 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06769 0.07963 0.08238 0.08372 Eigenvalues --- 0.09774 0.13887 0.13977 0.13978 0.13978 Eigenvalues --- 0.13981 0.16401 0.17315 0.19551 0.20691 Eigenvalues --- 0.20697 0.20699 0.25097 RFO step: Lambda=-3.31084388D-05 EMin= 2.30000151D-03 Quartic linear search produced a step of 0.01258. Iteration 1 RMS(Cart)= 0.00377527 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96433 0.00030 -0.00064 0.00140 0.00076 3.96509 R2 3.96429 0.00030 -0.00063 0.00141 0.00077 3.96506 R3 4.61296 -0.00014 -0.00044 -0.00225 -0.00269 4.61027 R4 4.61272 -0.00014 -0.00044 -0.00218 -0.00262 4.61010 R5 3.96431 0.00030 -0.00064 0.00140 0.00077 3.96508 R6 3.96427 0.00031 -0.00064 0.00141 0.00078 3.96505 R7 4.61279 -0.00014 -0.00044 -0.00221 -0.00265 4.61014 R8 4.61300 -0.00014 -0.00044 -0.00226 -0.00270 4.61030 A1 2.11778 -0.00110 -0.00020 -0.00655 -0.00675 2.11103 A2 1.91795 0.00036 0.00005 0.00200 0.00205 1.92000 A3 1.91791 0.00036 0.00005 0.00201 0.00206 1.91997 A4 1.91791 0.00036 0.00005 0.00201 0.00206 1.91997 A5 1.91825 0.00035 0.00005 0.00190 0.00194 1.92019 A6 1.60568 -0.00002 0.00006 0.00069 0.00076 1.60644 A7 2.11804 -0.00111 -0.00020 -0.00664 -0.00683 2.11120 A8 1.91794 0.00036 0.00005 0.00201 0.00206 1.92000 A9 1.91781 0.00036 0.00005 0.00204 0.00209 1.91989 A10 1.91802 0.00036 0.00005 0.00198 0.00203 1.92005 A11 1.91795 0.00036 0.00005 0.00199 0.00204 1.91999 A12 1.60566 -0.00002 0.00006 0.00070 0.00077 1.60642 A13 1.53592 0.00002 -0.00006 -0.00070 -0.00076 1.53516 A14 1.53593 0.00002 -0.00006 -0.00070 -0.00076 1.53516 D1 1.95505 0.00045 0.00009 0.00274 0.00284 1.95789 D2 -1.95486 -0.00043 -0.00009 -0.00278 -0.00287 -1.95773 D3 0.00028 0.00000 0.00000 -0.00008 -0.00008 0.00020 D4 -1.95509 -0.00044 -0.00009 -0.00273 -0.00282 -1.95792 D5 1.95456 0.00045 0.00009 0.00288 0.00297 1.95753 D6 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00020 D7 1.95437 0.00045 0.00009 0.00293 0.00302 1.95740 D8 -1.95510 -0.00045 -0.00009 -0.00272 -0.00281 -1.95792 D9 -0.00028 0.00000 0.00000 0.00008 0.00008 -0.00020 D10 -1.95449 -0.00045 -0.00009 -0.00291 -0.00300 -1.95749 D11 1.95516 0.00044 0.00009 0.00271 0.00280 1.95796 D12 0.00028 0.00000 0.00000 -0.00008 -0.00008 0.00020 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.009257 0.001800 NO RMS Displacement 0.003778 0.001200 NO Predicted change in Energy=-1.681144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.694035 -0.000045 0.000094 2 13 0 -1.694082 0.000233 -0.000072 3 17 0 2.727974 -1.825847 -0.003024 4 17 0 2.728020 1.825714 0.003013 5 17 0 -2.727368 1.826395 0.003236 6 17 0 -2.728401 -1.825329 -0.003220 7 35 0 0.000015 0.002922 -1.755517 8 35 0 -0.000034 -0.003218 1.755535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.388117 0.000000 3 Cl 2.098236 4.784261 0.000000 4 Cl 2.098221 4.784075 3.651566 0.000000 5 Cl 4.783795 2.098227 6.565034 5.455388 0.000000 6 Cl 4.784309 2.098214 5.456375 6.565263 3.651730 7 Br 2.439648 2.439581 3.722551 3.722501 3.722483 8 Br 2.439560 2.439665 3.722437 3.722715 3.722417 6 7 8 6 Cl 0.000000 7 Br 3.722538 0.000000 8 Br 3.722538 3.511057 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): 0.5304551 0.3040672 0.3004267 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1789.5998053623 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000004 0.000040 -0.000002 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.54263075 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0053 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 13 -0.000811280 -0.000006506 -0.000005862 2 13 0.000821141 0.000004581 0.000004401 3 17 0.000433806 -0.000003685 -0.000000778 4 17 0.000432376 0.000006478 0.000003512 5 17 -0.000438233 0.000002291 -0.000001003 6 17 -0.000437265 -0.000004517 -0.000000807 7 35 0.000001095 -0.000001368 0.000036637 8 35 -0.000001640 0.000002727 -0.000036101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000821141 RMS 0.000295360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724920 RMS 0.000263782 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.71D-05 DEPred=-1.68D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.5075D-02 Trust test= 1.61D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05664 0.06769 0.08238 0.08375 Eigenvalues --- 0.08793 0.09734 0.14001 0.14002 0.14002 Eigenvalues --- 0.14003 0.16362 0.17165 0.17294 0.20691 Eigenvalues --- 0.20697 0.20699 0.24231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.20470705D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60937 -1.60937 Iteration 1 RMS(Cart)= 0.00746642 RMS(Int)= 0.00002504 Iteration 2 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96509 0.00022 0.00123 0.00035 0.00158 3.96667 R2 3.96506 0.00022 0.00125 0.00036 0.00161 3.96667 R3 4.61027 0.00000 -0.00434 0.00265 -0.00168 4.60858 R4 4.61010 0.00001 -0.00421 0.00266 -0.00155 4.60855 R5 3.96508 0.00022 0.00123 0.00036 0.00159 3.96667 R6 3.96505 0.00022 0.00125 0.00036 0.00162 3.96667 R7 4.61014 0.00001 -0.00427 0.00267 -0.00159 4.60855 R8 4.61030 0.00000 -0.00435 0.00264 -0.00171 4.60859 A1 2.11103 -0.00072 -0.01086 -0.00098 -0.01184 2.09919 A2 1.92000 0.00025 0.00330 0.00042 0.00371 1.92371 A3 1.91997 0.00025 0.00332 0.00043 0.00375 1.92372 A4 1.91997 0.00025 0.00331 0.00043 0.00374 1.92371 A5 1.92019 0.00024 0.00313 0.00041 0.00353 1.92373 A6 1.60644 -0.00008 0.00122 -0.00057 0.00064 1.60708 A7 2.11120 -0.00072 -0.01100 -0.00100 -0.01200 2.09921 A8 1.92000 0.00025 0.00332 0.00042 0.00373 1.92373 A9 1.91989 0.00025 0.00336 0.00045 0.00379 1.92368 A10 1.92005 0.00025 0.00327 0.00042 0.00367 1.92372 A11 1.91999 0.00025 0.00329 0.00044 0.00372 1.92371 A12 1.60642 -0.00008 0.00123 -0.00057 0.00065 1.60708 A13 1.53516 0.00008 -0.00122 0.00057 -0.00064 1.53452 A14 1.53516 0.00008 -0.00123 0.00058 -0.00065 1.53452 D1 1.95789 0.00028 0.00457 0.00028 0.00486 1.96275 D2 -1.95773 -0.00027 -0.00461 -0.00032 -0.00495 -1.96267 D3 0.00020 0.00000 -0.00013 -0.00003 -0.00016 0.00004 D4 -1.95792 -0.00028 -0.00455 -0.00027 -0.00483 -1.96274 D5 1.95753 0.00028 0.00478 0.00034 0.00513 1.96266 D6 -0.00020 0.00000 0.00013 0.00003 0.00016 -0.00004 D7 1.95740 0.00029 0.00487 0.00036 0.00523 1.96263 D8 -1.95792 -0.00028 -0.00453 -0.00029 -0.00482 -1.96274 D9 -0.00020 0.00000 0.00013 0.00003 0.00016 -0.00004 D10 -1.95749 -0.00028 -0.00483 -0.00034 -0.00518 -1.96267 D11 1.95796 0.00028 0.00451 0.00027 0.00479 1.96275 D12 0.00020 0.00000 -0.00013 -0.00003 -0.00016 0.00004 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.019640 0.001800 NO RMS Displacement 0.007474 0.001200 NO Predicted change in Energy=-1.839881D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.692909 -0.000095 0.000029 2 13 0 -1.692877 0.000293 -0.000029 3 17 0 2.737924 -1.820545 -0.003099 4 17 0 2.738240 1.820172 0.003146 5 17 0 -2.737761 1.820817 0.003152 6 17 0 -2.738311 -1.819913 -0.003156 7 35 0 0.000033 0.003068 -1.755448 8 35 0 0.000001 -0.002970 1.755452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.385786 0.000000 3 Cl 2.099073 4.790351 0.000000 4 Cl 2.099071 4.790279 3.640722 0.000000 5 Cl 4.790257 2.099071 6.575916 5.476001 0.000000 6 Cl 4.790350 2.099069 5.476235 6.575931 3.640735 7 Br 2.438757 2.438739 3.727243 3.727237 3.727250 8 Br 2.438740 2.438762 3.727238 3.727248 3.727210 6 7 8 6 Cl 0.000000 7 Br 3.727239 0.000000 8 Br 3.727242 3.510905 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): 0.5320337 0.3032027 0.2990966 Standard basis: 6-31G(d,p) (6D, 7F) 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6610473195 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= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000008 0.000081 -0.000002 Rot= 1.000000 0.000004 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699355. 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) = -7469.54264936 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0053 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 13 0.000099982 -0.000000494 -0.000000332 2 13 -0.000098766 0.000000398 0.000002144 3 17 0.000006582 0.000006407 -0.000000316 4 17 0.000006830 -0.000006041 0.000000401 5 17 -0.000007358 -0.000006145 -0.000000518 6 17 -0.000007256 0.000005980 -0.000000560 7 35 0.000000281 -0.000000468 0.000046268 8 35 -0.000000295 0.000000363 -0.000047086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099982 RMS 0.000031926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116516 RMS 0.000043603 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.86D-05 DEPred=-1.84D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.4853D-01 7.4383D-02 Trust test= 1.01D+00 RLast= 2.48D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05692 0.06769 0.08237 0.08293 Eigenvalues --- 0.08377 0.09671 0.14035 0.14035 0.14035 Eigenvalues --- 0.14035 0.16301 0.16877 0.17260 0.20691 Eigenvalues --- 0.20697 0.20699 0.24160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.34015819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13412 -0.35260 0.21848 Iteration 1 RMS(Cart)= 0.00055670 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96667 0.00000 0.00005 -0.00005 0.00000 3.96667 R2 3.96667 0.00000 0.00005 -0.00005 0.00000 3.96667 R3 4.60858 0.00002 0.00036 -0.00011 0.00025 4.60884 R4 4.60855 0.00002 0.00036 -0.00010 0.00026 4.60881 R5 3.96667 0.00000 0.00005 -0.00005 0.00000 3.96667 R6 3.96667 0.00000 0.00005 -0.00005 0.00000 3.96667 R7 4.60855 0.00002 0.00037 -0.00010 0.00026 4.60881 R8 4.60859 0.00002 0.00036 -0.00011 0.00025 4.60884 A1 2.09919 -0.00002 -0.00011 -0.00004 -0.00016 2.09903 A2 1.92371 0.00003 0.00005 0.00010 0.00015 1.92386 A3 1.92372 0.00003 0.00005 0.00010 0.00016 1.92388 A4 1.92371 0.00003 0.00005 0.00011 0.00016 1.92387 A5 1.92373 0.00003 0.00005 0.00010 0.00015 1.92387 A6 1.60708 -0.00012 -0.00008 -0.00046 -0.00054 1.60654 A7 2.09921 -0.00002 -0.00012 -0.00005 -0.00017 2.09904 A8 1.92373 0.00003 0.00005 0.00010 0.00015 1.92388 A9 1.92368 0.00003 0.00005 0.00011 0.00016 1.92385 A10 1.92372 0.00003 0.00005 0.00010 0.00015 1.92387 A11 1.92371 0.00003 0.00005 0.00011 0.00016 1.92387 A12 1.60708 -0.00012 -0.00008 -0.00046 -0.00054 1.60654 A13 1.53452 0.00012 0.00008 0.00046 0.00053 1.53505 A14 1.53452 0.00012 0.00008 0.00046 0.00054 1.53505 D1 1.96275 -0.00001 0.00003 -0.00007 -0.00004 1.96271 D2 -1.96267 0.00001 -0.00004 0.00005 0.00002 -1.96266 D3 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 D4 -1.96274 0.00001 -0.00003 0.00007 0.00004 -1.96270 D5 1.96266 -0.00001 0.00004 -0.00004 -0.00001 1.96265 D6 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D7 1.96263 -0.00001 0.00004 -0.00004 0.00000 1.96263 D8 -1.96274 0.00001 -0.00003 0.00007 0.00003 -1.96271 D9 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00003 D10 -1.96267 0.00001 -0.00004 0.00005 0.00001 -1.96266 D11 1.96275 -0.00001 0.00003 -0.00007 -0.00005 1.96271 D12 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-1.401266D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0991 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0991 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4388 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4387 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0991 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0991 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4387 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4388 -DE/DX = 0.0 ! ! A1 A(3,1,4) 120.2748 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.2205 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.221 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.2204 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.2215 -DE/DX = 0.0 ! ! A6 A(7,1,8) 92.0787 -DE/DX = -0.0001 ! ! A7 A(5,2,6) 120.2757 -DE/DX = 0.0 ! ! A8 A(5,2,7) 110.2216 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.219 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.2212 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.2205 -DE/DX = 0.0 ! ! A12 A(7,2,8) 92.0786 -DE/DX = -0.0001 ! ! A13 A(1,7,2) 87.9214 -DE/DX = 0.0001 ! ! A14 A(1,8,2) 87.9213 -DE/DX = 0.0001 ! ! D1 D(3,1,7,2) 112.4572 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -112.453 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0024 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -112.4568 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 112.452 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0024 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 112.4504 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -112.4567 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0024 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -112.4528 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 112.4574 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.692909 -0.000095 0.000029 2 13 0 -1.692877 0.000293 -0.000029 3 17 0 2.737924 -1.820545 -0.003099 4 17 0 2.738240 1.820172 0.003146 5 17 0 -2.737761 1.820817 0.003152 6 17 0 -2.738311 -1.819913 -0.003156 7 35 0 0.000033 0.003068 -1.755448 8 35 0 0.000001 -0.002970 1.755452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.385786 0.000000 3 Cl 2.099073 4.790351 0.000000 4 Cl 2.099071 4.790279 3.640722 0.000000 5 Cl 4.790257 2.099071 6.575916 5.476001 0.000000 6 Cl 4.790350 2.099069 5.476235 6.575931 3.640735 7 Br 2.438757 2.438739 3.727243 3.727237 3.727250 8 Br 2.438740 2.438762 3.727238 3.727248 3.727210 6 7 8 6 Cl 0.000000 7 Br 3.727239 0.000000 8 Br 3.727242 3.510905 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): 0.5320337 0.3032027 0.2990966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.98125-482.98104-101.55071-101.55071-101.55071 Alpha occ. eigenvalues -- -101.55071 -61.94420 -61.94217 -56.45962 -56.45938 Alpha occ. eigenvalues -- -56.45910 -56.45897 -56.45783 -56.45752 -56.16825 Alpha occ. eigenvalues -- -56.16824 -9.46927 -9.46926 -9.46925 -9.46925 Alpha occ. eigenvalues -- -8.65233 -8.65171 -7.22965 -7.22965 -7.22963 Alpha occ. eigenvalues -- -7.22963 -7.22505 -7.22505 -7.22503 -7.22502 Alpha occ. eigenvalues -- -7.22481 -7.22480 -7.22479 -7.22479 -6.59865 Alpha occ. eigenvalues -- -6.59864 -6.59785 -6.59784 -6.59288 -6.59286 Alpha occ. eigenvalues -- -4.24552 -4.24552 -2.80019 -2.80019 -2.79915 Alpha occ. eigenvalues -- -2.79913 -2.79744 -2.79744 -2.71662 -2.71662 Alpha occ. eigenvalues -- -2.71649 -2.71649 -2.71246 -2.71245 -2.71185 Alpha occ. eigenvalues -- -2.71185 -2.71075 -2.71075 -0.85399 -0.83628 Alpha occ. eigenvalues -- -0.82768 -0.82709 -0.82559 -0.82546 -0.49118 Alpha occ. eigenvalues -- -0.48633 -0.43077 -0.42401 -0.41479 -0.39961 Alpha occ. eigenvalues -- -0.39940 -0.38337 -0.36989 -0.36690 -0.35369 Alpha occ. eigenvalues -- -0.35321 -0.34991 -0.34437 -0.34255 -0.33648 Alpha occ. eigenvalues -- -0.33410 -0.33028 Alpha virt. eigenvalues -- -0.05547 -0.05401 -0.02843 0.01743 0.01974 Alpha virt. eigenvalues -- 0.02742 0.03746 0.04039 0.07827 0.09744 Alpha virt. eigenvalues -- 0.14030 0.14224 0.15202 0.15277 0.18612 Alpha virt. eigenvalues -- 0.20592 0.21989 0.25584 0.30711 0.31106 Alpha virt. eigenvalues -- 0.31433 0.32216 0.32745 0.34099 0.34642 Alpha virt. eigenvalues -- 0.35137 0.39401 0.39503 0.41340 0.41660 Alpha virt. eigenvalues -- 0.43009 0.43530 0.45943 0.47575 0.47894 Alpha virt. eigenvalues -- 0.48052 0.49018 0.50100 0.51707 0.53129 Alpha virt. eigenvalues -- 0.55528 0.55575 0.58557 0.58926 0.59192 Alpha virt. eigenvalues -- 0.59575 0.59932 0.61961 0.62819 0.64301 Alpha virt. eigenvalues -- 0.64732 0.65115 0.66700 0.70310 0.72122 Alpha virt. eigenvalues -- 0.72860 0.85095 0.85433 0.85520 0.85577 Alpha virt. eigenvalues -- 0.85591 0.85646 0.85812 0.85876 0.89295 Alpha virt. eigenvalues -- 0.89316 0.93306 0.93347 0.93789 0.93947 Alpha virt. eigenvalues -- 0.93979 0.97254 0.97336 0.98487 1.00828 Alpha virt. eigenvalues -- 1.05689 1.21753 1.22603 1.28071 1.28178 Alpha virt. eigenvalues -- 1.60234 1.70854 2.03354 2.06489 4.24640 Alpha virt. eigenvalues -- 4.26473 4.27896 4.28398 8.67055 8.79154 Alpha virt. eigenvalues -- 75.54486 77.78604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213798 -0.004575 0.411513 0.411513 -0.002971 -0.002971 2 Al -0.004575 11.213798 -0.002971 -0.002971 0.411513 0.411514 3 Cl 0.411513 -0.002971 16.844884 -0.018102 -0.000002 0.000011 4 Cl 0.411513 -0.002971 -0.018102 16.844882 0.000011 -0.000002 5 Cl -0.002971 0.411513 -0.000002 0.000011 16.844882 -0.018101 6 Cl -0.002971 0.411514 0.000011 -0.000002 -0.018101 16.844879 7 Br 0.223102 0.223112 -0.018226 -0.018226 -0.018226 -0.018226 8 Br 0.223112 0.223102 -0.018226 -0.018226 -0.018227 -0.018226 7 8 1 Al 0.223102 0.223112 2 Al 0.223112 0.223102 3 Cl -0.018226 -0.018226 4 Cl -0.018226 -0.018226 5 Cl -0.018226 -0.018227 6 Cl -0.018226 -0.018226 7 Br 34.800165 -0.043755 8 Br -0.043755 34.800169 Mulliken charges: 1 1 Al 0.527479 2 Al 0.527479 3 Cl -0.198881 4 Cl -0.198879 5 Cl -0.198879 6 Cl -0.198877 7 Br -0.129720 8 Br -0.129723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527479 2 Al 0.527479 3 Cl -0.198881 4 Cl -0.198879 5 Cl -0.198879 6 Cl -0.198877 7 Br -0.129720 8 Br -0.129723 Electronic spatial extent (au): = 3921.5724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.9822 YY= -120.6211 ZZ= -105.0654 XY= 0.0005 XZ= 0.0001 YZ= -0.0268 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4259 YY= -4.0649 ZZ= 11.4908 XY= 0.0005 XZ= 0.0001 YZ= -0.0268 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0082 YYY= -0.0361 ZZZ= -0.0020 XYY= -0.0025 XXY= -0.0116 XXZ= -0.0009 XZZ= -0.0022 YZZ= -0.0107 YYZ= -0.0007 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2974.8021 YYYY= -1151.1075 ZZZZ= -754.7846 XXXY= 0.0981 XXXZ= -0.0063 YYYX= 0.1121 YYYZ= -0.2874 ZZZX= -0.0058 ZZZY= -0.3983 XXYY= -708.1637 XXZZ= -589.8099 YYZZ= -328.4004 XXYZ= -0.2044 YYXZ= -0.0027 ZZXY= 0.0300 N-N= 1.788661047320D+03 E-N=-2.137157374318D+04 KE= 7.430054489164D+03 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\Al2Br2Cl4\SCAN-USER-1\25-J an-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\Al2Cl4Br2_ 1_631G\\0,1\Al,1.6929088978,-0.0000945277,0.0000291578\Al,-1.692877277 2,0.0002930058,-0.0000291139\Cl,2.7379242997,-1.8205447806,-0.00309884 27\Cl,2.7382400628,1.8201720578,0.0031456409\Cl,-2.7377605217,1.820816 6116,0.003151863\Cl,-2.7383106084,-1.8199130894,-0.0031560611\Br,0.000 0329879,0.0030678113,-1.7554475273\Br,0.0000011592,-0.0029700889,1.755 4518834\\Version=ES64L-G09RevD.01\HF=-7469.5426494\RMSD=1.849e-09\RMSF =3.193e-05\Dipole=-0.0000317,-0.0000538,-0.0000325\Quadrupole=-5.52099 77,-3.0221396,8.5431373,0.0003602,0.0000536,-0.0199219\PG=C01 [X(Al2Br 2Cl4)]\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 6 minutes 39.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:04:20 2014.