Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86363/Gau-31770.inp" -scrdir="/home/scan-user-1/run/86363/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31771. 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.6341765.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) 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=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_3_631Gdp ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 2.84545 1.34717 1.96634 Cl 2.60606 1.01281 -1.94682 Cl -0.2321 2.49007 -0.10091 Cl 0.13559 -0.75585 0.15478 Al -1.77645 0.66823 -0.01436 Al 1.68041 1.06201 0.01351 Cl -2.63406 0.41809 -1.99 Br -3.00879 0.68015 1.91746 Add virtual bond connecting atoms Al6 and Cl3 Dist= 4.52D+00. Add virtual bond connecting atoms Al6 and Cl4 Dist= 4.52D+00. Add virtual bond connecting atoms Al5 and Cl3 Dist= 4.52D+00. Add virtual bond connecting atoms Al5 and Cl4 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.2918 estimate D2E/DX2 ! ! R2 R(2,6) 2.1684 estimate D2E/DX2 ! ! R3 R(3,5) 2.3899 estimate D2E/DX2 ! ! R4 R(3,6) 2.3896 estimate D2E/DX2 ! ! R5 R(4,5) 2.3901 estimate D2E/DX2 ! ! R6 R(4,6) 2.3898 estimate D2E/DX2 ! ! R7 R(5,7) 2.1682 estimate D2E/DX2 ! ! R8 R(5,8) 2.2914 estimate D2E/DX2 ! ! A1 A(5,3,6) 93.4329 estimate D2E/DX2 ! ! A2 A(5,4,6) 93.4235 estimate D2E/DX2 ! ! A3 A(3,5,4) 86.5496 estimate D2E/DX2 ! ! A4 A(3,5,7) 108.0918 estimate D2E/DX2 ! ! A5 A(3,5,8) 111.9679 estimate D2E/DX2 ! ! A6 A(4,5,7) 108.1899 estimate D2E/DX2 ! ! A7 A(4,5,8) 111.9426 estimate D2E/DX2 ! ! A8 A(7,5,8) 123.7833 estimate D2E/DX2 ! ! A9 A(1,6,2) 123.7895 estimate D2E/DX2 ! ! A10 A(1,6,3) 111.9196 estimate D2E/DX2 ! ! A11 A(1,6,4) 111.8943 estimate D2E/DX2 ! ! A12 A(2,6,3) 108.1753 estimate D2E/DX2 ! ! A13 A(2,6,4) 108.1873 estimate D2E/DX2 ! ! A14 A(3,6,4) 86.5637 estimate D2E/DX2 ! ! D1 D(6,3,5,4) 1.3177 estimate D2E/DX2 ! ! D2 D(6,3,5,7) -106.6995 estimate D2E/DX2 ! ! D3 D(6,3,5,8) 113.6107 estimate D2E/DX2 ! ! D4 D(5,3,6,1) -113.5595 estimate D2E/DX2 ! ! D5 D(5,3,6,2) 106.7048 estimate D2E/DX2 ! ! D6 D(5,3,6,4) -1.3178 estimate D2E/DX2 ! ! D7 D(6,4,5,3) -1.3176 estimate D2E/DX2 ! ! D8 D(6,4,5,7) 106.6006 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -113.6355 estimate D2E/DX2 ! ! D10 D(5,4,6,1) 113.5843 estimate D2E/DX2 ! ! D11 D(5,4,6,2) -106.6928 estimate D2E/DX2 ! ! D12 D(5,4,6,3) 1.3177 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 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 3.879147 3.694335 3.276673 0.000000 5 Al 5.074059 4.802039 2.389903 2.390084 0.000000 6 Al 2.291765 2.168444 2.389586 2.389778 3.479325 7 Cl 6.822081 5.273942 3.692044 3.694475 2.168226 8 Br 5.892321 6.824218 3.880676 3.880247 2.291449 6 7 8 6 Al 0.000000 7 Cl 4.800342 0.000000 8 Br 5.075376 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: 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 1611.3130502862 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= 6.87D-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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52622042 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.93417-482.93403-101.59978-101.59977-101.55227 Alpha occ. eigenvalues -- -101.55227 -61.89676 -61.89582 -56.41365 -56.41355 Alpha occ. eigenvalues -- -56.41164 -56.41159 -56.41152 -56.41149 -56.18722 Alpha occ. eigenvalues -- -56.18721 -9.51844 -9.51841 -9.46958 -9.46957 Alpha occ. eigenvalues -- -8.60555 -8.60525 -7.27770 -7.27767 -7.27622 Alpha occ. eigenvalues -- -7.27621 -7.27306 -7.27302 -7.23037 -7.23037 Alpha occ. eigenvalues -- -7.22529 -7.22528 -7.22506 -7.22505 -6.55493 Alpha occ. eigenvalues -- -6.55482 -6.54773 -6.54763 -6.54745 -6.54735 Alpha occ. eigenvalues -- -4.26047 -4.26045 -2.81549 -2.81547 -2.81420 Alpha occ. eigenvalues -- -2.81417 -2.81229 -2.81226 -2.67126 -2.67114 Alpha occ. eigenvalues -- -2.66919 -2.66910 -2.66897 -2.66888 -2.66323 Alpha occ. eigenvalues -- -2.66322 -2.66313 -2.66313 -0.88773 -0.86778 Alpha occ. eigenvalues -- -0.82549 -0.82433 -0.78336 -0.78285 -0.49765 Alpha occ. eigenvalues -- -0.48743 -0.44368 -0.42228 -0.41516 -0.40275 Alpha occ. eigenvalues -- -0.39137 -0.38698 -0.38431 -0.37041 -0.34578 Alpha occ. eigenvalues -- -0.34402 -0.34185 -0.34180 -0.32465 -0.32439 Alpha occ. eigenvalues -- -0.32191 -0.32043 Alpha virt. eigenvalues -- -0.08371 -0.06682 -0.04458 0.00343 0.00990 Alpha virt. eigenvalues -- 0.01329 0.03342 0.04238 0.07771 0.11940 Alpha virt. eigenvalues -- 0.12441 0.14687 0.14818 0.17055 0.17088 Alpha virt. eigenvalues -- 0.18737 0.27989 0.29271 0.29927 0.31334 Alpha virt. eigenvalues -- 0.32328 0.32505 0.33979 0.36022 0.38190 Alpha virt. eigenvalues -- 0.38575 0.39731 0.42472 0.42532 0.44066 Alpha virt. eigenvalues -- 0.44129 0.44342 0.44463 0.45859 0.46457 Alpha virt. eigenvalues -- 0.46798 0.49458 0.51079 0.52328 0.53228 Alpha virt. eigenvalues -- 0.53508 0.53989 0.54824 0.54838 0.56474 Alpha virt. eigenvalues -- 0.57155 0.57357 0.59043 0.59615 0.62023 Alpha virt. eigenvalues -- 0.62379 0.63274 0.64795 0.65322 0.66120 Alpha virt. eigenvalues -- 0.68487 0.71698 0.75621 0.81363 0.82399 Alpha virt. eigenvalues -- 0.84084 0.85362 0.86248 0.86259 0.86509 Alpha virt. eigenvalues -- 0.87433 0.88218 0.89934 0.93534 0.93697 Alpha virt. eigenvalues -- 0.93837 0.95119 0.98413 1.00169 1.04941 Alpha virt. eigenvalues -- 1.05702 1.06138 1.10269 1.21453 1.21701 Alpha virt. eigenvalues -- 1.66081 1.71048 2.01506 2.03490 4.21752 Alpha virt. eigenvalues -- 4.23045 4.27425 4.28182 8.71404 8.76780 Alpha virt. eigenvalues -- 75.39246 76.42080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.767454 -0.013838 -0.014036 -0.014044 -0.002640 0.436351 2 Cl -0.013838 16.889514 -0.015769 -0.015749 -0.002687 0.386017 3 Cl -0.014036 -0.015769 16.997296 -0.047628 0.178385 0.178559 4 Cl -0.014044 -0.015749 -0.047628 16.997482 0.178416 0.178414 5 Al -0.002640 -0.002687 0.178385 0.178416 11.215866 -0.023435 6 Al 0.436351 0.386017 0.178559 0.178414 -0.023435 11.215797 7 Cl -0.000001 0.000009 -0.015843 -0.015757 0.386097 -0.002671 8 Br -0.000005 -0.000001 -0.013982 -0.014002 0.436457 -0.002653 7 8 1 Br -0.000001 -0.000005 2 Cl 0.000009 -0.000001 3 Cl -0.015843 -0.013982 4 Cl -0.015757 -0.014002 5 Al 0.386097 0.436457 6 Al -0.002671 -0.002653 7 Cl 16.889359 -0.013853 8 Br -0.013853 34.767011 Mulliken charges: 1 1 Br -0.159240 2 Cl -0.227495 3 Cl -0.246982 4 Cl -0.247132 5 Al 0.633541 6 Al 0.633621 7 Cl -0.227341 8 Br -0.158972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.159240 2 Cl -0.227495 3 Cl -0.246982 4 Cl -0.247132 5 Al 0.633541 6 Al 0.633621 7 Cl -0.227341 8 Br -0.158972 Electronic spatial extent (au): = 5774.6636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0293 Y= 0.1093 Z= 1.4568 Tot= 1.4612 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6037 YY= -110.6757 ZZ= -118.5393 XY= -0.9130 XZ= -0.0121 YZ= 0.6572 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6641 YY= 5.2639 ZZ= -2.5998 XY= -0.9130 XZ= -0.0121 YZ= 0.6572 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.3440 YYY= -292.4661 ZZZ= -51.7755 XYY= 4.3928 XXY= -103.0852 XXZ= -6.0818 XZZ= 6.0734 YZZ= -103.1982 YYZ= -21.3014 XYZ= 1.7712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3581.0708 YYYY= -1097.0751 ZZZZ= -1523.5173 XXXY= -165.8470 XXXZ= -2.8496 YYYX= -150.1137 YYYZ= -97.2411 ZZZX= -1.6937 ZZZY= -81.0181 XXYY= -760.0194 XXZZ= -845.2012 YYZZ= -451.9014 XXYZ= -20.0025 YYXZ= 2.9890 ZZXY= -50.3092 N-N= 1.611313050286D+03 E-N=-2.101799639211D+04 KE= 7.429711819960D+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 -0.010075259 -0.002406170 -0.016162793 2 17 -0.008686529 0.000608336 0.020187309 3 17 0.001337015 -0.011774876 0.002272848 4 17 -0.001416798 0.012000473 0.000393076 5 13 0.003835540 0.000004721 -0.005521941 6 13 -0.003574942 -0.000825761 -0.005518357 7 17 0.007951517 0.002443843 0.020267866 8 35 0.010629456 -0.000050566 -0.015918008 ------------------------------------------------------------------- Cartesian Forces: Max 0.020267866 RMS 0.009307564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021972002 RMS 0.008616562 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 --- 0.00231 0.10950 0.11005 0.11013 0.11813 Eigenvalues --- 0.11818 0.12486 0.12495 0.12639 0.12824 Eigenvalues --- 0.12833 0.13141 0.16358 0.17705 0.18075 Eigenvalues --- 0.20735 0.20748 0.25000 RFO step: Lambda=-1.56050077D-02 EMin= 2.31131040D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.06863511 RMS(Int)= 0.00024973 Iteration 2 RMS(Cart)= 0.00037140 RMS(Int)= 0.00004662 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33081 -0.01919 0.00000 -0.14271 -0.14271 4.18809 R2 4.09777 -0.02197 0.00000 -0.09207 -0.09207 4.00569 R3 4.51626 -0.01228 0.00000 -0.08578 -0.08578 4.43049 R4 4.51566 -0.01230 0.00000 -0.08590 -0.08590 4.42976 R5 4.51660 -0.01234 0.00000 -0.08621 -0.08621 4.43039 R6 4.51603 -0.01228 0.00000 -0.08577 -0.08577 4.43025 R7 4.09735 -0.02189 0.00000 -0.09170 -0.09170 4.00566 R8 4.33021 -0.01914 0.00000 -0.14220 -0.14220 4.18801 A1 1.63071 -0.00675 0.00000 -0.02544 -0.02544 1.60527 A2 1.63055 -0.00674 0.00000 -0.02537 -0.02537 1.60518 A3 1.51058 0.00672 0.00000 0.02527 0.02525 1.53582 A4 1.88656 0.00037 0.00000 0.00414 0.00406 1.89062 A5 1.95421 -0.00244 0.00000 -0.00890 -0.00890 1.94531 A6 1.88827 0.00032 0.00000 0.00377 0.00368 1.89195 A7 1.95377 -0.00245 0.00000 -0.00898 -0.00898 1.94479 A8 2.16043 -0.00026 0.00000 -0.00519 -0.00522 2.15521 A9 2.16053 -0.00028 0.00000 -0.00531 -0.00534 2.15519 A10 1.95337 -0.00240 0.00000 -0.00867 -0.00866 1.94471 A11 1.95292 -0.00242 0.00000 -0.00875 -0.00874 1.94418 A12 1.88802 0.00032 0.00000 0.00378 0.00369 1.89171 A13 1.88822 0.00033 0.00000 0.00385 0.00377 1.89199 A14 1.51082 0.00672 0.00000 0.02522 0.02519 1.53601 D1 0.02300 0.00094 0.00000 0.00695 0.00703 0.03003 D2 -1.86226 -0.00159 0.00000 -0.00539 -0.00545 -1.86771 D3 1.98288 0.00081 0.00000 0.00672 0.00669 1.98957 D4 -1.98199 -0.00084 0.00000 -0.00696 -0.00693 -1.98892 D5 1.86235 0.00161 0.00000 0.00549 0.00554 1.86789 D6 -0.02300 -0.00094 0.00000 -0.00695 -0.00703 -0.03003 D7 -0.02300 -0.00094 0.00000 -0.00695 -0.00703 -0.03002 D8 1.86053 0.00165 0.00000 0.00582 0.00587 1.86640 D9 -1.98331 -0.00082 0.00000 -0.00679 -0.00676 -1.99007 D10 1.98242 0.00085 0.00000 0.00703 0.00700 1.98942 D11 -1.86214 -0.00160 0.00000 -0.00542 -0.00547 -1.86761 D12 0.02300 0.00094 0.00000 0.00695 0.00703 0.03003 Item Value Threshold Converged? Maximum Force 0.021972 0.000450 NO RMS Force 0.008617 0.000300 NO Maximum Displacement 0.180789 0.001800 NO RMS Displacement 0.068496 0.001200 NO Predicted change in Energy=-8.475603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.752158 1.331510 1.904029 2 17 0 2.543685 1.009851 -1.896178 3 17 0 -0.231073 2.481245 -0.091030 4 17 0 0.134134 -0.745348 0.163054 5 13 0 -1.723170 0.674523 -0.012688 6 13 0 1.627083 1.056098 0.014560 7 17 0 -2.573593 0.428544 -1.938672 8 35 0 -2.913125 0.686264 1.856912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.819489 0.000000 3 Cl 3.768530 3.622546 0.000000 4 Cl 3.768075 3.623133 3.257121 0.000000 5 Al 4.912637 4.676113 2.344512 2.344461 0.000000 6 Al 2.216244 2.119721 2.344128 2.344388 3.372023 7 Cl 6.629127 5.150365 3.621431 3.623128 2.119702 8 Br 5.702104 6.630774 3.769594 3.768880 2.216198 6 7 8 6 Al 0.000000 7 Cl 4.674892 0.000000 8 Br 4.913708 3.819445 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): 0.5447750 0.2423115 0.1912602 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 1654.9554798735 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= 6.79D-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= 0.000462 -0.001993 -0.025625 Rot= 1.000000 -0.000005 -0.000008 0.000006 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) = -7469.53550708 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 35 0.001138604 0.000293531 0.002104364 2 17 -0.002973134 0.000231535 0.007237878 3 17 0.000589720 -0.005331394 0.001200094 4 17 -0.000643265 0.005457649 0.000342589 5 13 0.010734782 0.000419879 -0.010163679 6 13 -0.010397698 -0.001963885 -0.010193915 7 17 0.002719723 0.000856567 0.007318232 8 35 -0.001168731 0.000036117 0.002154437 ------------------------------------------------------------------- Cartesian Forces: Max 0.010734782 RMS 0.005123121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007836042 RMS 0.003404713 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= -9.29D-03 DEPred=-8.48D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0249D-01 Trust test= 1.10D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.08764 0.10666 0.11009 0.11811 Eigenvalues --- 0.12681 0.12841 0.12859 0.13075 0.13145 Eigenvalues --- 0.13196 0.15150 0.16182 0.17161 0.17950 Eigenvalues --- 0.19006 0.20742 0.24749 RFO step: Lambda=-2.47346814D-03 EMin= 2.31892474D-03 Quartic linear search produced a step of 0.26795. Iteration 1 RMS(Cart)= 0.04274453 RMS(Int)= 0.00032018 Iteration 2 RMS(Cart)= 0.00041298 RMS(Int)= 0.00006550 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18809 0.00241 -0.03824 0.05500 0.01676 4.20486 R2 4.00569 -0.00782 -0.02467 -0.03297 -0.05764 3.94806 R3 4.43049 -0.00632 -0.02298 -0.05003 -0.07301 4.35747 R4 4.42976 -0.00631 -0.02302 -0.04998 -0.07299 4.35677 R5 4.43039 -0.00634 -0.02310 -0.05018 -0.07328 4.35710 R6 4.43025 -0.00631 -0.02298 -0.05001 -0.07299 4.35726 R7 4.00566 -0.00784 -0.02457 -0.03310 -0.05767 3.94799 R8 4.18801 0.00244 -0.03810 0.05520 0.01710 4.20511 A1 1.60527 -0.00460 -0.00682 -0.02127 -0.02816 1.57711 A2 1.60518 -0.00459 -0.00680 -0.02122 -0.02810 1.57708 A3 1.53582 0.00458 0.00676 0.02077 0.02743 1.56325 A4 1.89062 0.00005 0.00109 0.00224 0.00323 1.89384 A5 1.94531 -0.00148 -0.00238 -0.00614 -0.00851 1.93681 A6 1.89195 0.00002 0.00099 0.00194 0.00282 1.89477 A7 1.94479 -0.00147 -0.00241 -0.00609 -0.00848 1.93631 A8 2.15521 -0.00022 -0.00140 -0.00469 -0.00614 2.14907 A9 2.15519 -0.00027 -0.00143 -0.00507 -0.00656 2.14864 A10 1.94471 -0.00140 -0.00232 -0.00547 -0.00778 1.93692 A11 1.94418 -0.00143 -0.00234 -0.00565 -0.00799 1.93619 A12 1.89171 0.00002 0.00099 0.00183 0.00272 1.89443 A13 1.89199 0.00001 0.00101 0.00178 0.00268 1.89467 A14 1.53601 0.00457 0.00675 0.02072 0.02737 1.56338 D1 0.03003 0.00056 0.00188 0.01659 0.01858 0.04860 D2 -1.86771 -0.00101 -0.00146 0.00736 0.00583 -1.86187 D3 1.98957 0.00066 0.00179 0.01777 0.01952 2.00909 D4 -1.98892 -0.00072 -0.00186 -0.01830 -0.02011 -2.00903 D5 1.86789 0.00101 0.00148 -0.00755 -0.00601 1.86188 D6 -0.03003 -0.00056 -0.00188 -0.01659 -0.01857 -0.04860 D7 -0.03002 -0.00056 -0.00188 -0.01659 -0.01857 -0.04860 D8 1.86640 0.00105 0.00157 -0.00703 -0.00540 1.86100 D9 -1.99007 -0.00066 -0.00181 -0.01771 -0.01947 -2.00955 D10 1.98942 0.00074 0.00188 0.01846 0.02029 2.00972 D11 -1.86761 -0.00101 -0.00147 0.00749 0.00597 -1.86164 D12 0.03003 0.00056 0.00188 0.01659 0.01858 0.04860 Item Value Threshold Converged? Maximum Force 0.007836 0.000450 NO RMS Force 0.003405 0.000300 NO Maximum Displacement 0.128649 0.001800 NO RMS Displacement 0.042672 0.001200 NO Predicted change in Energy=-1.866578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.723931 1.326910 1.890088 2 17 0 2.475607 1.003365 -1.881925 3 17 0 -0.230860 2.477915 -0.080693 4 17 0 0.133281 -0.740197 0.172587 5 13 0 -1.672885 0.679485 -0.023444 6 13 0 1.577004 1.049679 0.003602 7 17 0 -2.506310 0.436889 -1.923771 8 35 0 -2.883669 0.688639 1.843544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.794000 0.000000 3 Cl 3.733574 3.569832 0.000000 4 Cl 3.732855 3.570367 3.248537 0.000000 5 Al 4.838673 4.557284 2.305876 2.305681 0.000000 6 Al 2.225114 2.089221 2.305501 2.305764 3.271017 7 Cl 6.533993 5.014194 3.569369 3.570390 2.089184 8 Br 5.643999 6.534524 3.733844 3.733049 2.225247 6 7 8 6 Al 0.000000 7 Cl 4.556723 0.000000 8 Br 4.838733 3.794527 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): 0.5519098 0.2495187 0.1964865 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 1672.9124454617 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= 6.78D-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= 0.000187 -0.000389 -0.004683 Rot= 1.000000 -0.000005 -0.000012 0.000012 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) = -7469.53745077 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 35 0.000420505 0.000108028 0.000684701 2 17 0.001461836 0.000012577 -0.001888084 3 17 -0.000063567 0.000378768 0.000774578 4 17 0.000028888 -0.000262577 0.000806812 5 13 0.004671270 0.000564460 0.000393591 6 13 -0.004682784 -0.000493463 0.000393050 7 17 -0.001406148 -0.000318541 -0.001875669 8 35 -0.000430000 0.000010749 0.000711020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004682784 RMS 0.001564391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329186 RMS 0.001095895 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 1 2 3 DE= -1.94D-03 DEPred=-1.87D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 8.4853D-01 5.6233D-01 Trust test= 1.04D+00 RLast= 1.87D-01 DXMaxT set to 5.62D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.08093 0.10341 0.11009 0.11803 Eigenvalues --- 0.12734 0.13025 0.13256 0.13287 0.13494 Eigenvalues --- 0.13512 0.15024 0.15809 0.16702 0.17817 Eigenvalues --- 0.20742 0.21361 0.25447 RFO step: Lambda=-2.13324749D-04 EMin= 2.34929853D-03 Quartic linear search produced a step of 0.10160. Iteration 1 RMS(Cart)= 0.01975566 RMS(Int)= 0.00015308 Iteration 2 RMS(Cart)= 0.00018933 RMS(Int)= 0.00004649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20486 0.00081 0.00170 0.00195 0.00365 4.20851 R2 3.94806 0.00233 -0.00586 0.01239 0.00654 3.95459 R3 4.35747 -0.00089 -0.00742 -0.00630 -0.01372 4.34375 R4 4.35677 -0.00088 -0.00742 -0.00619 -0.01361 4.34316 R5 4.35710 -0.00088 -0.00745 -0.00621 -0.01366 4.34345 R6 4.35726 -0.00088 -0.00742 -0.00626 -0.01367 4.34359 R7 3.94799 0.00231 -0.00586 0.01229 0.00643 3.95441 R8 4.20511 0.00083 0.00174 0.00207 0.00381 4.20892 A1 1.57711 -0.00215 -0.00286 -0.00989 -0.01288 1.56423 A2 1.57708 -0.00215 -0.00285 -0.00990 -0.01288 1.56420 A3 1.56325 0.00213 0.00279 0.00896 0.01162 1.57488 A4 1.89384 0.00040 0.00033 0.00360 0.00390 1.89774 A5 1.93681 -0.00085 -0.00086 -0.00388 -0.00473 1.93208 A6 1.89477 0.00039 0.00029 0.00346 0.00372 1.89848 A7 1.93631 -0.00083 -0.00086 -0.00375 -0.00459 1.93173 A8 2.14907 -0.00046 -0.00062 -0.00428 -0.00491 2.14416 A9 2.14864 -0.00046 -0.00067 -0.00429 -0.00497 2.14367 A10 1.93692 -0.00082 -0.00079 -0.00365 -0.00442 1.93251 A11 1.93619 -0.00082 -0.00081 -0.00363 -0.00442 1.93177 A12 1.89443 0.00039 0.00028 0.00343 0.00368 1.89811 A13 1.89467 0.00037 0.00027 0.00329 0.00354 1.89821 A14 1.56338 0.00213 0.00278 0.00895 0.01160 1.57498 D1 0.04860 0.00051 0.00189 0.01939 0.02131 0.06991 D2 -1.86187 -0.00070 0.00059 0.01217 0.01275 -1.84913 D3 2.00909 0.00036 0.00198 0.01844 0.02040 2.02949 D4 -2.00903 -0.00037 -0.00204 -0.01859 -0.02061 -2.02964 D5 1.86188 0.00068 -0.00061 -0.01236 -0.01296 1.84892 D6 -0.04860 -0.00051 -0.00189 -0.01939 -0.02131 -0.06991 D7 -0.04860 -0.00051 -0.00189 -0.01939 -0.02131 -0.06990 D8 1.86100 0.00072 -0.00055 -0.01202 -0.01256 1.84844 D9 -2.00955 -0.00034 -0.00198 -0.01831 -0.02026 -2.02981 D10 2.00972 0.00037 0.00206 0.01857 0.02061 2.03033 D11 -1.86164 -0.00070 0.00061 0.01223 0.01282 -1.84882 D12 0.04860 0.00051 0.00189 0.01939 0.02131 0.06991 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.051142 0.001800 NO RMS Displacement 0.019886 0.001200 NO Predicted change in Energy=-1.297260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.731779 1.326709 1.877060 2 17 0 2.448689 0.999522 -1.891798 3 17 0 -0.231819 2.484063 -0.057388 4 17 0 0.133375 -0.742679 0.196360 5 13 0 -1.657381 0.681204 -0.024182 6 13 0 1.561509 1.047917 0.002899 7 17 0 -2.479246 0.439065 -1.933323 8 35 0 -2.890806 0.686886 1.830361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.793611 0.000000 3 Cl 3.723503 3.571281 0.000000 4 Cl 3.722744 3.571603 3.257241 0.000000 5 Al 4.826606 4.522071 2.298615 2.298454 0.000000 6 Al 2.227047 2.092680 2.298299 2.298527 3.239825 7 Cl 6.516265 4.959877 3.571005 3.571815 2.092585 8 Br 5.659065 6.516320 3.723393 3.722806 2.227263 6 7 8 6 Al 0.000000 7 Cl 4.521876 0.000000 8 Br 4.826290 3.794221 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): 0.5536535 0.2500746 0.1972046 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 1675.1292745703 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= 6.77D-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= 0.000127 -0.000406 -0.005367 Rot= 1.000000 0.000001 -0.000003 0.000005 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) = -7469.53762091 A.U. after 10 cycles NFock= 10 Conv=0.58D-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 35 0.000271722 0.000069147 0.000366469 2 17 0.000774874 0.000006857 -0.001011031 3 17 -0.000096642 0.000742667 0.000330119 4 17 0.000078944 -0.000691619 0.000429346 5 13 0.001619443 0.000205367 0.000240648 6 13 -0.001606847 -0.000158879 0.000258005 7 17 -0.000751437 -0.000174213 -0.000999222 8 35 -0.000290057 0.000000672 0.000385664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619443 RMS 0.000658190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241592 RMS 0.000490484 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-04 DEPred=-1.30D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 9.4573D-01 2.2830D-01 Trust test= 1.31D+00 RLast= 7.61D-02 DXMaxT set to 5.62D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.07964 0.10192 0.11009 0.11790 Eigenvalues --- 0.12753 0.12991 0.13442 0.13466 0.13638 Eigenvalues --- 0.13663 0.14203 0.14974 0.16406 0.17756 Eigenvalues --- 0.19696 0.20742 0.22189 RFO step: Lambda=-1.89184659D-05 EMin= 2.40224127D-03 Quartic linear search produced a step of 0.51979. Iteration 1 RMS(Cart)= 0.00832323 RMS(Int)= 0.00004866 Iteration 2 RMS(Cart)= 0.00005127 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20851 0.00046 0.00190 0.00171 0.00361 4.21212 R2 3.95459 0.00124 0.00340 0.00351 0.00691 3.96150 R3 4.34375 0.00006 -0.00713 0.00452 -0.00261 4.34114 R4 4.34316 0.00006 -0.00707 0.00457 -0.00250 4.34066 R5 4.34345 0.00006 -0.00710 0.00460 -0.00250 4.34095 R6 4.34359 0.00006 -0.00711 0.00459 -0.00251 4.34107 R7 3.95441 0.00123 0.00334 0.00348 0.00682 3.96123 R8 4.20892 0.00048 0.00198 0.00189 0.00387 4.21279 A1 1.56423 -0.00088 -0.00669 -0.00095 -0.00773 1.55650 A2 1.56420 -0.00088 -0.00669 -0.00098 -0.00776 1.55645 A3 1.57488 0.00086 0.00604 0.00104 0.00700 1.58187 A4 1.89774 0.00023 0.00203 0.00097 0.00298 1.90072 A5 1.93208 -0.00034 -0.00246 -0.00041 -0.00286 1.92923 A6 1.89848 0.00022 0.00193 0.00090 0.00281 1.90130 A7 1.93173 -0.00033 -0.00238 -0.00030 -0.00267 1.92906 A8 2.14416 -0.00030 -0.00255 -0.00143 -0.00399 2.14017 A9 2.14367 -0.00029 -0.00258 -0.00131 -0.00389 2.13978 A10 1.93251 -0.00034 -0.00230 -0.00042 -0.00270 1.92981 A11 1.93177 -0.00033 -0.00230 -0.00033 -0.00261 1.92916 A12 1.89811 0.00022 0.00191 0.00088 0.00278 1.90089 A13 1.89821 0.00021 0.00184 0.00086 0.00268 1.90089 A14 1.57498 0.00086 0.00603 0.00103 0.00697 1.58196 D1 0.06991 0.00023 0.01108 -0.00097 0.01013 0.08004 D2 -1.84913 -0.00035 0.00662 -0.00243 0.00418 -1.84495 D3 2.02949 0.00018 0.01060 -0.00094 0.00964 2.03913 D4 -2.02964 -0.00018 -0.01071 0.00097 -0.00972 -2.03937 D5 1.84892 0.00033 -0.00674 0.00238 -0.00435 1.84458 D6 -0.06991 -0.00023 -0.01108 0.00097 -0.01013 -0.08003 D7 -0.06990 -0.00023 -0.01108 0.00097 -0.01013 -0.08003 D8 1.84844 0.00036 -0.00653 0.00250 -0.00401 1.84443 D9 -2.02981 -0.00016 -0.01053 0.00104 -0.00947 -2.03928 D10 2.03033 0.00017 0.01071 -0.00106 0.00964 2.03996 D11 -1.84882 -0.00034 0.00666 -0.00240 0.00425 -1.84457 D12 0.06991 0.00023 0.01108 -0.00098 0.01012 0.08004 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.021173 0.001800 NO RMS Displacement 0.008356 0.001200 NO Predicted change in Energy=-3.262120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.735526 1.326723 1.871780 2 17 0 2.440440 0.998202 -1.896890 3 17 0 -0.232545 2.489545 -0.046674 4 17 0 0.133754 -0.746527 0.207565 5 13 0 -1.650112 0.681977 -0.024816 6 13 0 1.554333 1.047059 0.002334 7 17 0 -2.470981 0.439513 -1.938296 8 35 0 -2.894316 0.686194 1.824986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.794453 0.000000 3 Cl 3.720492 3.576625 0.000000 4 Cl 3.719838 3.576816 3.266645 0.000000 5 Al 4.821472 4.509687 2.297232 2.297130 0.000000 6 Al 2.228958 2.096336 2.296976 2.297197 3.225289 7 Cl 6.512414 4.943268 3.576515 3.577157 2.096191 8 Br 5.666356 6.512245 3.720243 3.719940 2.229312 6 7 8 6 Al 0.000000 7 Cl 4.509801 0.000000 8 Br 4.821075 3.795044 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): 0.5537483 0.2500515 0.1973675 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 1675.0924856502 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= 6.76D-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= 0.000033 -0.000143 -0.002142 Rot= 1.000000 0.000004 0.000000 0.000003 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) = -7469.53765501 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 35 0.000002249 0.000007284 -0.000029102 2 17 0.000066447 0.000008867 0.000008368 3 17 -0.000032783 0.000221371 0.000071004 4 17 0.000024532 -0.000211374 0.000099498 5 13 -0.000052982 -0.000011824 -0.000070217 6 13 0.000068742 0.000003686 -0.000068531 7 17 -0.000076597 -0.000016586 0.000019654 8 35 0.000000391 -0.000001424 -0.000030674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221371 RMS 0.000076528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128713 RMS 0.000065664 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= -3.41D-05 DEPred=-3.26D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 9.4573D-01 1.0852D-01 Trust test= 1.05D+00 RLast= 3.62D-02 DXMaxT set to 5.62D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00246 0.07759 0.10099 0.11009 0.11783 Eigenvalues --- 0.12108 0.12760 0.12972 0.13558 0.13577 Eigenvalues --- 0.13726 0.13752 0.15352 0.16335 0.17716 Eigenvalues --- 0.19943 0.20742 0.22331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.12781193D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06543 -0.06543 Iteration 1 RMS(Cart)= 0.00113866 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21212 -0.00002 0.00024 -0.00028 -0.00005 4.21207 R2 3.96150 0.00002 0.00045 -0.00012 0.00033 3.96183 R3 4.34114 0.00012 -0.00017 0.00120 0.00103 4.34217 R4 4.34066 0.00013 -0.00016 0.00125 0.00109 4.34174 R5 4.34095 0.00013 -0.00016 0.00123 0.00107 4.34201 R6 4.34107 0.00013 -0.00016 0.00125 0.00109 4.34216 R7 3.96123 0.00002 0.00045 -0.00014 0.00031 3.96154 R8 4.21279 -0.00003 0.00025 -0.00035 -0.00010 4.21269 A1 1.55650 -0.00005 -0.00051 0.00000 -0.00051 1.55599 A2 1.55645 -0.00005 -0.00051 -0.00001 -0.00052 1.55593 A3 1.58187 0.00005 0.00046 -0.00005 0.00041 1.58228 A4 1.90072 0.00008 0.00020 0.00041 0.00061 1.90133 A5 1.92923 -0.00004 -0.00019 -0.00012 -0.00030 1.92892 A6 1.90130 0.00008 0.00018 0.00036 0.00054 1.90184 A7 1.92906 -0.00003 -0.00017 -0.00005 -0.00023 1.92883 A8 2.14017 -0.00009 -0.00026 -0.00043 -0.00069 2.13948 A9 2.13978 -0.00008 -0.00025 -0.00035 -0.00060 2.13917 A10 1.92981 -0.00004 -0.00018 -0.00011 -0.00029 1.92952 A11 1.92916 -0.00003 -0.00017 -0.00007 -0.00024 1.92892 A12 1.90089 0.00007 0.00018 0.00035 0.00053 1.90142 A13 1.90089 0.00007 0.00018 0.00034 0.00051 1.90140 A14 1.58196 0.00005 0.00046 -0.00007 0.00039 1.58234 D1 0.08004 0.00005 0.00066 0.00079 0.00145 0.08148 D2 -1.84495 -0.00006 0.00027 0.00036 0.00064 -1.84432 D3 2.03913 0.00003 0.00063 0.00069 0.00132 2.04045 D4 -2.03937 -0.00002 -0.00064 -0.00067 -0.00130 -2.04067 D5 1.84458 0.00006 -0.00028 -0.00040 -0.00069 1.84389 D6 -0.08003 -0.00005 -0.00066 -0.00079 -0.00145 -0.08148 D7 -0.08003 -0.00005 -0.00066 -0.00079 -0.00145 -0.08148 D8 1.84443 0.00007 -0.00026 -0.00031 -0.00058 1.84385 D9 -2.03928 -0.00002 -0.00062 -0.00063 -0.00125 -2.04053 D10 2.03996 0.00002 0.00063 0.00063 0.00126 2.04122 D11 -1.84457 -0.00006 0.00028 0.00039 0.00067 -1.84390 D12 0.08004 0.00005 0.00066 0.00078 0.00145 0.08148 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002972 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-5.990018D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.736904 1.326809 1.870757 2 17 0 2.440246 0.998167 -1.897279 3 17 0 -0.232648 2.490367 -0.045120 4 17 0 0.133822 -0.747142 0.209137 5 13 0 -1.650064 0.681968 -0.024952 6 13 0 1.554334 1.047040 0.002228 7 17 0 -2.470849 0.439465 -1.938642 8 35 0 -2.895647 0.686012 1.823858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.793957 0.000000 3 Cl 3.720577 3.577921 0.000000 4 Cl 3.719985 3.578084 3.268090 0.000000 5 Al 4.822346 4.509570 2.297778 2.297695 0.000000 6 Al 2.228933 2.096511 2.297551 2.297771 3.225242 7 Cl 6.513033 4.942946 3.577872 3.578450 2.096355 8 Br 5.669079 6.512761 3.720261 3.720073 2.229259 6 7 8 6 Al 0.000000 7 Cl 4.509792 0.000000 8 Br 4.821930 3.794424 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): 0.5539068 0.2498879 0.1973111 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 1674.8917411111 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= 6.76D-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= 0.000006 -0.000022 -0.000428 Rot= 1.000000 0.000002 0.000002 0.000001 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) = -7469.53765574 A.U. after 6 cycles NFock= 6 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 35 -0.000001798 0.000007149 -0.000013820 2 17 0.000000360 0.000005286 0.000056552 3 17 -0.000008240 0.000027006 0.000032214 4 17 0.000004741 -0.000023044 0.000034165 5 13 -0.000022733 -0.000010328 -0.000085715 6 13 0.000039325 -0.000000078 -0.000081702 7 17 -0.000010327 -0.000005037 0.000063934 8 35 -0.000001328 -0.000000954 -0.000005628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085715 RMS 0.000033834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052560 RMS 0.000024503 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.27D-07 DEPred=-5.99D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.96D-03 DXMaxT set to 5.62D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00246 0.07727 0.09189 0.10101 0.11019 Eigenvalues --- 0.11783 0.12762 0.12970 0.13567 0.13588 Eigenvalues --- 0.13731 0.13761 0.15343 0.16303 0.17713 Eigenvalues --- 0.20742 0.20868 0.23145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.59681860D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34167 -0.35818 0.01651 Iteration 1 RMS(Cart)= 0.00032860 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21207 -0.00001 -0.00008 0.00003 -0.00005 4.21202 R2 3.96183 -0.00005 0.00000 -0.00026 -0.00026 3.96157 R3 4.34217 0.00002 0.00040 -0.00013 0.00026 4.34244 R4 4.34174 0.00002 0.00041 -0.00011 0.00030 4.34205 R5 4.34201 0.00002 0.00041 -0.00012 0.00029 4.34230 R6 4.34216 0.00002 0.00041 -0.00011 0.00030 4.34246 R7 3.96154 -0.00005 -0.00001 -0.00025 -0.00026 3.96128 R8 4.21269 -0.00001 -0.00010 0.00011 0.00001 4.21270 A1 1.55599 0.00001 -0.00005 -0.00001 -0.00006 1.55593 A2 1.55593 0.00001 -0.00005 -0.00001 -0.00006 1.55587 A3 1.58228 -0.00001 0.00002 0.00002 0.00004 1.58232 A4 1.90133 0.00004 0.00016 0.00023 0.00038 1.90172 A5 1.92892 -0.00001 -0.00006 -0.00011 -0.00016 1.92876 A6 1.90184 0.00004 0.00014 0.00018 0.00032 1.90216 A7 1.92883 -0.00001 -0.00003 -0.00007 -0.00010 1.92873 A8 2.13948 -0.00004 -0.00017 -0.00018 -0.00035 2.13912 A9 2.13917 -0.00003 -0.00014 -0.00013 -0.00028 2.13890 A10 1.92952 -0.00001 -0.00005 -0.00010 -0.00016 1.92936 A11 1.92892 -0.00001 -0.00004 -0.00008 -0.00012 1.92880 A12 1.90142 0.00004 0.00014 0.00019 0.00032 1.90175 A13 1.90140 0.00003 0.00013 0.00017 0.00030 1.90171 A14 1.58234 -0.00001 0.00002 0.00001 0.00003 1.58237 D1 0.08148 0.00002 0.00033 -0.00003 0.00030 0.08178 D2 -1.84432 -0.00002 0.00015 -0.00026 -0.00011 -1.84443 D3 2.04045 0.00001 0.00029 -0.00011 0.00018 2.04063 D4 -2.04067 0.00000 -0.00028 0.00013 -0.00015 -2.04082 D5 1.84389 0.00002 -0.00016 0.00024 0.00008 1.84397 D6 -0.08148 -0.00002 -0.00033 0.00003 -0.00030 -0.08178 D7 -0.08148 -0.00002 -0.00033 0.00003 -0.00030 -0.08178 D8 1.84385 0.00003 -0.00013 0.00030 0.00017 1.84402 D9 -2.04053 0.00000 -0.00027 0.00015 -0.00012 -2.04065 D10 2.04122 0.00000 0.00027 -0.00015 0.00012 2.04134 D11 -1.84390 -0.00002 0.00016 -0.00026 -0.00010 -1.84400 D12 0.08148 0.00002 0.00033 -0.00003 0.00030 0.08178 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-8.040274D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.2289 -DE/DX = 0.0 ! ! R2 R(2,6) 2.0965 -DE/DX = -0.0001 ! ! R3 R(3,5) 2.2978 -DE/DX = 0.0 ! ! R4 R(3,6) 2.2976 -DE/DX = 0.0 ! ! R5 R(4,5) 2.2977 -DE/DX = 0.0 ! ! R6 R(4,6) 2.2978 -DE/DX = 0.0 ! ! R7 R(5,7) 2.0964 -DE/DX = -0.0001 ! ! R8 R(5,8) 2.2293 -DE/DX = 0.0 ! ! A1 A(5,3,6) 89.1516 -DE/DX = 0.0 ! ! A2 A(5,4,6) 89.1482 -DE/DX = 0.0 ! ! A3 A(3,5,4) 90.6578 -DE/DX = 0.0 ! ! A4 A(3,5,7) 108.9383 -DE/DX = 0.0 ! ! A5 A(3,5,8) 110.5191 -DE/DX = 0.0 ! ! A6 A(4,5,7) 108.9674 -DE/DX = 0.0 ! ! A7 A(4,5,8) 110.5138 -DE/DX = 0.0 ! ! A8 A(7,5,8) 122.583 -DE/DX = 0.0 ! ! A9 A(1,6,2) 122.5656 -DE/DX = 0.0 ! ! A10 A(1,6,3) 110.5533 -DE/DX = 0.0 ! ! A11 A(1,6,4) 110.5189 -DE/DX = 0.0 ! ! A12 A(2,6,3) 108.9434 -DE/DX = 0.0 ! ! A13 A(2,6,4) 108.9425 -DE/DX = 0.0 ! ! A14 A(3,6,4) 90.6616 -DE/DX = 0.0 ! ! D1 D(6,3,5,4) 4.6687 -DE/DX = 0.0 ! ! D2 D(6,3,5,7) -105.6715 -DE/DX = 0.0 ! ! D3 D(6,3,5,8) 116.9091 -DE/DX = 0.0 ! ! D4 D(5,3,6,1) -116.9217 -DE/DX = 0.0 ! ! D5 D(5,3,6,2) 105.6472 -DE/DX = 0.0 ! ! D6 D(5,3,6,4) -4.6685 -DE/DX = 0.0 ! ! D7 D(6,4,5,3) -4.6682 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 105.6449 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -116.9135 -DE/DX = 0.0 ! ! D10 D(5,4,6,1) 116.9533 -DE/DX = 0.0 ! ! D11 D(5,4,6,2) -105.6479 -DE/DX = 0.0 ! ! D12 D(5,4,6,3) 4.6687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 2.736904 1.326809 1.870757 2 17 0 2.440246 0.998167 -1.897279 3 17 0 -0.232648 2.490367 -0.045120 4 17 0 0.133822 -0.747142 0.209137 5 13 0 -1.650064 0.681968 -0.024952 6 13 0 1.554334 1.047040 0.002228 7 17 0 -2.470849 0.439465 -1.938642 8 35 0 -2.895647 0.686012 1.823858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Cl 3.793957 0.000000 3 Cl 3.720577 3.577921 0.000000 4 Cl 3.719985 3.578084 3.268090 0.000000 5 Al 4.822346 4.509570 2.297778 2.297695 0.000000 6 Al 2.228933 2.096511 2.297551 2.297771 3.225242 7 Cl 6.513033 4.942946 3.577872 3.578450 2.096355 8 Br 5.669079 6.512761 3.720261 3.720073 2.229259 6 7 8 6 Al 0.000000 7 Cl 4.509792 0.000000 8 Br 4.821930 3.794424 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): 0.5539068 0.2498879 0.1973111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.92902-482.92890-101.60407-101.60405-101.54972 Alpha occ. eigenvalues -- -101.54967 -61.89199 -61.89087 -56.40831 -56.40827 Alpha occ. eigenvalues -- -56.40651 -56.40645 -56.40643 -56.40641 -56.16932 Alpha occ. eigenvalues -- -56.16930 -9.52445 -9.52442 -9.46835 -9.46830 Alpha occ. eigenvalues -- -8.60090 -8.60055 -7.28318 -7.28315 -7.28245 Alpha occ. eigenvalues -- -7.28243 -7.27894 -7.27890 -7.22872 -7.22867 Alpha occ. eigenvalues -- -7.22409 -7.22404 -7.22390 -7.22385 -6.54973 Alpha occ. eigenvalues -- -6.54971 -6.54312 -6.54309 -6.54286 -6.54283 Alpha occ. eigenvalues -- -4.24704 -4.24703 -2.80158 -2.80156 -2.80079 Alpha occ. eigenvalues -- -2.80075 -2.79891 -2.79889 -2.66620 -2.66619 Alpha occ. eigenvalues -- -2.66426 -2.66421 -2.66404 -2.66400 -2.65876 Alpha occ. eigenvalues -- -2.65876 -2.65874 -2.65873 -0.90348 -0.88088 Alpha occ. eigenvalues -- -0.83081 -0.82925 -0.78342 -0.78264 -0.50459 Alpha occ. eigenvalues -- -0.50302 -0.45676 -0.42996 -0.42170 -0.40752 Alpha occ. eigenvalues -- -0.40603 -0.39466 -0.38640 -0.37080 -0.34860 Alpha occ. eigenvalues -- -0.34768 -0.34450 -0.34400 -0.32271 -0.32265 Alpha occ. eigenvalues -- -0.31976 -0.31824 Alpha virt. eigenvalues -- -0.05290 -0.03721 -0.02559 0.01806 0.02264 Alpha virt. eigenvalues -- 0.03193 0.03597 0.05696 0.08108 0.11862 Alpha virt. eigenvalues -- 0.12843 0.14894 0.14954 0.17314 0.17702 Alpha virt. eigenvalues -- 0.19309 0.26175 0.29387 0.29781 0.31329 Alpha virt. eigenvalues -- 0.31788 0.32847 0.34117 0.36532 0.37514 Alpha virt. eigenvalues -- 0.38669 0.38862 0.41339 0.41833 0.43357 Alpha virt. eigenvalues -- 0.44209 0.44296 0.44671 0.46489 0.46567 Alpha virt. eigenvalues -- 0.47782 0.50233 0.51837 0.52799 0.54307 Alpha virt. eigenvalues -- 0.54409 0.54477 0.55335 0.55778 0.56286 Alpha virt. eigenvalues -- 0.57650 0.57738 0.61224 0.61394 0.64187 Alpha virt. eigenvalues -- 0.64769 0.65110 0.65415 0.65907 0.66976 Alpha virt. eigenvalues -- 0.70872 0.72555 0.75560 0.80662 0.82512 Alpha virt. eigenvalues -- 0.84790 0.85314 0.86414 0.86573 0.86876 Alpha virt. eigenvalues -- 0.89628 0.90057 0.91697 0.96131 0.96281 Alpha virt. eigenvalues -- 0.96554 0.96761 1.01185 1.02267 1.09173 Alpha virt. eigenvalues -- 1.09727 1.10411 1.15170 1.26195 1.26517 Alpha virt. eigenvalues -- 1.67482 1.73156 2.04470 2.05012 4.20709 Alpha virt. eigenvalues -- 4.23721 4.27643 4.28000 8.73253 8.79631 Alpha virt. eigenvalues -- 75.68634 76.90977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.733548 -0.017662 -0.019122 -0.019144 -0.003713 0.465862 2 Cl -0.017662 16.839846 -0.019394 -0.019383 -0.003909 0.414342 3 Cl -0.019122 -0.019394 16.891935 -0.048785 0.196845 0.196971 4 Cl -0.019144 -0.019383 -0.048785 16.892019 0.196932 0.196848 5 Al -0.003713 -0.003909 0.196845 0.196932 11.274012 -0.033823 6 Al 0.465862 0.414342 0.196971 0.196848 -0.033823 11.273925 7 Cl -0.000003 -0.000015 -0.019394 -0.019368 0.414376 -0.003899 8 Br -0.000015 -0.000003 -0.019130 -0.019142 0.465750 -0.003725 7 8 1 Br -0.000003 -0.000015 2 Cl -0.000015 -0.000003 3 Cl -0.019394 -0.019130 4 Cl -0.019368 -0.019142 5 Al 0.414376 0.465750 6 Al -0.003899 -0.003725 7 Cl 16.839575 -0.017640 8 Br -0.017640 34.733823 Mulliken charges: 1 1 Br -0.139752 2 Cl -0.193822 3 Cl -0.159926 4 Cl -0.159977 5 Al 0.493529 6 Al 0.493498 7 Cl -0.193632 8 Br -0.139919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.139752 2 Cl -0.193822 3 Cl -0.159926 4 Cl -0.159977 5 Al 0.493529 6 Al 0.493498 7 Cl -0.193632 8 Br -0.139919 Electronic spatial extent (au): = 5352.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0206 Y= 0.0883 Z= 1.1489 Tot= 1.1525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6751 YY= -108.9360 ZZ= -117.5727 XY= -1.1190 XZ= 0.0182 YZ= 0.3242 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6138 YY= 6.1253 ZZ= -2.5114 XY= -1.1190 XZ= 0.0182 YZ= 0.3242 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.5425 YYY= -287.6644 ZZZ= -51.2466 XYY= 3.8584 XXY= -103.3205 XXZ= -9.0275 XZZ= 6.0060 YZZ= -102.4933 YYZ= -20.6384 XYZ= 1.3515 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3231.4376 YYYY= -1068.7443 ZZZZ= -1419.7854 XXXY= -144.8870 XXXZ= -2.1168 YYYX= -133.8635 YYYZ= -91.3611 ZZZX= -1.3688 ZZZY= -77.3514 XXYY= -703.7451 XXZZ= -769.4631 YYZZ= -429.9505 XXYZ= -20.9369 YYXZ= 2.3274 ZZXY= -44.1159 N-N= 1.674891741111D+03 E-N=-2.114590949859D+04 KE= 7.430275715655D+03 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\Al2Br2Cl4\SCAN-USER-1\25-J an-2014\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Al2Cl4Br2_ 3_631Gdp\\0,1\Br,2.736904071,1.326809303,1.8707574266\Cl,2.4402459692, 0.9981671376,-1.8972790346\Cl,-0.2326478112,2.4903670594,-0.0451196866 \Cl,0.1338224851,-0.7471421133,0.2091372873\Al,-1.6500639458,0.6819676 781,-0.0249523455\Al,1.5543341208,1.0470398632,0.002228368\Cl,-2.47084 88918,0.43946515,-1.9386424593\Br,-2.8956469973,0.686011922,1.82385844 42\\Version=ES64L-G09RevD.01\HF=-7469.5376557\RMSD=8.548e-09\RMSF=3.38 3e-05\Dipole=-0.0081089,0.0347402,0.4520201\Quadrupole=-2.6868082,4.55 3976,-1.8671679,-0.831984,0.0135187,0.2410177\PG=C01 [X(Al2Br2Cl4)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 7 minutes 36.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:19:45 2014.