Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87110/Gau-24413.inp" -scrdir="/home/scan-user-1/run/87110/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24414. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6408757.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.74151 -1.80393 1.80693 Cl -0.68958 -0.65744 0. Br -1.13886 2.41437 -2.90355 Cl -4.27458 1.41236 0. Br -3.78584 -1.8807 -1.92793 Cl -0.57352 3.39796 0.77883 Ga -1.48497 1.88498 -0.59876 Ga -3.07958 -0.65744 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.24 estimate D2E/DX2 ! ! R2 R(2,7) 2.7304 estimate D2E/DX2 ! ! R3 R(2,8) 2.39 estimate D2E/DX2 ! ! R4 R(3,7) 2.39 estimate D2E/DX2 ! ! R5 R(4,7) 2.892 estimate D2E/DX2 ! ! R6 R(4,8) 2.39 estimate D2E/DX2 ! ! R7 R(5,8) 2.39 estimate D2E/DX2 ! ! R8 R(6,7) 2.24 estimate D2E/DX2 ! ! A1 A(7,2,8) 73.0638 estimate D2E/DX2 ! ! A2 A(7,4,8) 70.0765 estimate D2E/DX2 ! ! A3 A(2,7,3) 112.0577 estimate D2E/DX2 ! ! A4 A(2,7,4) 94.785 estimate D2E/DX2 ! ! A5 A(2,7,6) 112.0577 estimate D2E/DX2 ! ! A6 A(3,7,4) 112.0577 estimate D2E/DX2 ! ! A7 A(3,7,6) 112.6151 estimate D2E/DX2 ! ! A8 A(4,7,6) 112.0577 estimate D2E/DX2 ! ! A9 A(1,8,2) 107.1877 estimate D2E/DX2 ! ! A10 A(1,8,4) 107.1877 estimate D2E/DX2 ! ! A11 A(1,8,5) 107.5431 estimate D2E/DX2 ! ! A12 A(2,8,4) 120.0 estimate D2E/DX2 ! ! A13 A(2,8,5) 107.1877 estimate D2E/DX2 ! ! A14 A(4,8,5) 107.1877 estimate D2E/DX2 ! ! D1 D(8,2,7,3) -106.6619 estimate D2E/DX2 ! ! D2 D(8,2,7,4) 9.4761 estimate D2E/DX2 ! ! D3 D(8,2,7,6) 125.6141 estimate D2E/DX2 ! ! D4 D(7,2,8,1) -135.647 estimate D2E/DX2 ! ! D5 D(7,2,8,4) -13.2521 estimate D2E/DX2 ! ! D6 D(7,2,8,5) 109.1429 estimate D2E/DX2 ! ! D7 D(8,4,7,2) -9.6438 estimate D2E/DX2 ! ! D8 D(8,4,7,3) 106.4942 estimate D2E/DX2 ! ! D9 D(8,4,7,6) -125.7817 estimate D2E/DX2 ! ! D10 D(7,4,8,1) 135.1168 estimate D2E/DX2 ! ! D11 D(7,4,8,2) 12.7218 estimate D2E/DX2 ! ! D12 D(7,4,8,5) -109.6731 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 17 0 -3.741512 -1.803931 1.806934 2 17 0 -0.689585 -0.657439 0.000000 3 35 0 -1.138862 2.414367 -2.903551 4 17 0 -4.274585 1.412361 0.000000 5 35 0 -3.785837 -1.880705 -1.927934 6 17 0 -0.573522 3.397963 0.778834 7 31 0 -1.484968 1.884984 -0.598759 8 31 0 -3.079585 -0.657439 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.727427 0.000000 3 Br 6.837872 4.250700 0.000000 4 Cl 3.727427 4.139601 4.389463 0.000000 5 Br 3.735920 3.847088 5.138672 3.847088 0.000000 6 Cl 6.176799 4.131142 3.853184 4.271658 6.746102 7 Ga 4.948479 2.730396 2.390000 2.892031 4.608809 8 Ga 2.240000 2.390000 4.651130 2.390000 2.390000 6 7 8 6 Cl 0.000000 7 Ga 2.240000 0.000000 8 Ga 4.830447 3.060267 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.136828 -1.918238 -0.063932 2 17 0 -0.231362 -0.656911 -2.028883 3 35 0 2.685746 1.666239 0.011192 4 17 0 -0.369668 -0.686196 2.108304 5 35 0 -2.452108 1.754073 -0.015047 6 17 0 3.034483 -2.171108 -0.002112 7 31 0 1.591003 -0.458229 -0.005378 8 31 0 -1.469066 -0.424327 0.002396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4542426 0.2160411 0.1771555 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 427.8621349999 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1472 LenP2D= 4398. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.51D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.90690031 A.U. after 15 cycles NFock= 15 Conv=0.96D-09 -V/T= 2.0142 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.64784-101.63627-101.61941-101.56687 -9.54410 Alpha occ. eigenvalues -- -9.53223 -9.51615 -9.46451 -7.30359 -7.30012 Alpha occ. eigenvalues -- -7.29558 -7.29202 -7.28796 -7.28386 -7.27797 Alpha occ. eigenvalues -- -7.26876 -7.26858 -7.22560 -7.21738 -7.21731 Alpha occ. eigenvalues -- -0.89303 -0.87623 -0.86694 -0.84837 -0.82013 Alpha occ. eigenvalues -- -0.80291 -0.53444 -0.50742 -0.43507 -0.43215 Alpha occ. eigenvalues -- -0.42273 -0.41517 -0.40162 -0.38899 -0.38757 Alpha occ. eigenvalues -- -0.37413 -0.37216 -0.35937 -0.35299 -0.34958 Alpha occ. eigenvalues -- -0.33035 -0.32879 -0.31009 -0.30675 Alpha virt. eigenvalues -- -0.22411 -0.14414 -0.08610 -0.04733 -0.04302 Alpha virt. eigenvalues -- 0.00933 0.02054 0.03500 0.04311 0.04427 Alpha virt. eigenvalues -- 0.05084 0.06414 0.06825 0.07850 0.18428 Alpha virt. eigenvalues -- 0.21088 0.21703 0.23303 0.23568 0.28069 Alpha virt. eigenvalues -- 0.44116 0.44605 0.46529 0.47163 0.48456 Alpha virt. eigenvalues -- 0.50674 0.59458 0.61424 0.63059 0.63748 Alpha virt. eigenvalues -- 0.65600 0.68777 0.70693 0.71279 0.72864 Alpha virt. eigenvalues -- 0.75730 0.76683 0.78828 0.81009 0.86245 Alpha virt. eigenvalues -- 0.89210 0.93975 5.54024 5.88160 5.88274 Alpha virt. eigenvalues -- 5.91465 5.92210 5.92571 5.94328 5.95387 Alpha virt. eigenvalues -- 5.96870 5.99278 5.99946 6.01879 6.08117 Alpha virt. eigenvalues -- 6.59450 8.59396 8.70203 8.71416 8.82459 Alpha virt. eigenvalues -- 11.80371 20.38520 218.23498 218.29120 218.34691 Alpha virt. eigenvalues -- 218.43002 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.982391 -0.013588 0.000102 -0.013998 -0.025558 0.000000 2 Cl -0.013588 17.036042 -0.005372 -0.005947 -0.016181 -0.004900 3 Br 0.000102 -0.005372 6.884163 -0.003440 0.004346 -0.018740 4 Cl -0.013998 -0.005947 -0.003440 17.038619 -0.016734 -0.003341 5 Br -0.025558 -0.016181 0.004346 -0.016734 6.993173 0.000015 6 Cl 0.000000 -0.004900 -0.018740 -0.003341 0.000015 16.918757 7 Ga -0.004449 0.108312 0.268532 0.095660 -0.009774 0.317674 8 Ga 0.339207 0.120028 -0.010314 0.138320 0.287109 -0.004964 7 8 1 Cl -0.004449 0.339207 2 Cl 0.108312 0.120028 3 Br 0.268532 -0.010314 4 Cl 0.095660 0.138320 5 Br -0.009774 0.287109 6 Cl 0.317674 -0.004964 7 Ga 1.709661 -0.140279 8 Ga -0.140279 1.673744 Mulliken charges: 1 1 Cl -0.264107 2 Cl -0.218394 3 Br -0.119276 4 Cl -0.229138 5 Br -0.216396 6 Cl -0.204501 7 Ga 0.654663 8 Ga 0.597148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.264107 2 Cl -0.218394 3 Br -0.119276 4 Cl -0.229138 5 Br -0.216396 6 Cl -0.204501 7 Ga 0.654663 8 Ga 0.597148 Electronic spatial extent (au): = 3033.7134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7320 Y= 0.0785 Z= -0.1901 Tot= 3.7377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.6248 YY= -112.5334 ZZ= -106.2881 XY= -0.2665 XZ= -0.1131 YZ= 0.0660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4760 YY= -0.3846 ZZ= 5.8607 XY= -0.2665 XZ= -0.1131 YZ= 0.0660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.1864 YYY= 95.0333 ZZZ= -1.8656 XYY= 15.8361 XXY= 47.5127 XXZ= 0.2022 XZZ= 7.8330 YZZ= 27.9941 YYZ= -0.1415 XYZ= 0.2022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3270.1057 YYYY= -1422.4577 ZZZZ= -793.9699 XXXY= -4.9357 XXXZ= -1.9644 YYYX= 5.7817 YYYZ= -0.1887 ZZZX= 2.2345 ZZZY= 0.6472 XXYY= -797.2555 XXZZ= -648.2135 YYZZ= -375.9430 XXYZ= -0.8933 YYXZ= -0.1041 ZZXY= 0.0732 N-N= 4.278621349999D+02 E-N=-5.288999090177D+03 KE= 1.845722549078D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1472 LenP2D= 4398. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.003611812 0.005309131 0.002678704 2 17 -0.006085086 0.027957900 -0.004196775 3 35 -0.005463307 -0.007637573 0.010562154 4 17 0.030365869 0.005454515 -0.004326379 5 35 0.004514703 0.006997289 0.000129142 6 17 -0.005921620 -0.008567571 0.000477666 7 31 0.008119007 0.010961837 -0.006748265 8 31 -0.029141378 -0.040475529 0.001423754 ------------------------------------------------------------------- Cartesian Forces: Max 0.040475529 RMS 0.014367470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037906623 RMS 0.012446538 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 --- 0.00313 0.04336 0.05331 0.05875 0.09119 Eigenvalues --- 0.10167 0.11149 0.11149 0.12400 0.12400 Eigenvalues --- 0.12779 0.13789 0.14958 0.14987 0.16439 Eigenvalues --- 0.20246 0.20258 0.24928 RFO step: Lambda=-2.82951724D-02 EMin= 3.12565807D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.06208050 RMS(Int)= 0.00310347 Iteration 2 RMS(Cart)= 0.00252921 RMS(Int)= 0.00149639 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00149639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00162 0.00000 -0.00816 -0.00816 4.22482 R2 5.15970 -0.01433 0.00000 -0.12287 -0.12406 5.03564 R3 4.51645 0.00704 0.00000 0.02540 0.02669 4.54314 R4 4.51645 -0.01267 0.00000 -0.06940 -0.06940 4.44705 R5 5.46515 -0.01537 0.00000 -0.14971 -0.15085 5.31429 R6 4.51645 0.00256 0.00000 -0.00209 -0.00072 4.51572 R7 4.51645 -0.00502 0.00000 -0.02750 -0.02750 4.48895 R8 4.23299 -0.00790 0.00000 -0.03973 -0.03973 4.19325 A1 1.27520 0.02667 0.00000 0.07752 0.07847 1.35367 A2 1.22307 0.02647 0.00000 0.08298 0.08442 1.30748 A3 1.95578 0.00129 0.00000 -0.00703 -0.00724 1.94854 A4 1.65431 -0.01543 0.00000 -0.02370 -0.02731 1.62700 A5 1.95578 -0.00060 0.00000 -0.00938 -0.00858 1.94720 A6 1.95578 -0.00068 0.00000 -0.01562 -0.01570 1.94008 A7 1.96550 0.01319 0.00000 0.05775 0.05767 2.02317 A8 1.95578 -0.00246 0.00000 -0.01729 -0.01633 1.93945 A9 1.87078 0.00773 0.00000 0.02000 0.01706 1.88784 A10 1.87078 0.00943 0.00000 0.02594 0.02277 1.89355 A11 1.87698 0.01368 0.00000 0.08414 0.08252 1.95950 A12 2.09440 -0.03791 0.00000 -0.13566 -0.13427 1.96013 A13 1.87078 0.00508 0.00000 0.01144 0.00864 1.87941 A14 1.87078 0.00682 0.00000 0.01693 0.01384 1.88462 D1 -1.86160 0.00980 0.00000 0.03531 0.03533 -1.82627 D2 0.16539 0.00182 0.00000 0.00413 0.00297 0.16836 D3 2.19238 -0.00870 0.00000 -0.02961 -0.03040 2.16198 D4 -2.36749 0.01115 0.00000 0.06482 0.06391 -2.30358 D5 -0.23129 0.00307 0.00000 0.01850 0.01684 -0.21445 D6 1.90490 -0.01090 0.00000 -0.04767 -0.04675 1.85816 D7 -0.16832 -0.00177 0.00000 -0.00414 -0.00302 -0.17134 D8 1.85867 -0.00812 0.00000 -0.02823 -0.02810 1.83057 D9 -2.19531 0.00721 0.00000 0.02306 0.02368 -2.17163 D10 2.35823 -0.01218 0.00000 -0.06760 -0.06705 2.29118 D11 0.22204 -0.00327 0.00000 -0.01839 -0.01665 0.20539 D12 -1.91416 0.01155 0.00000 0.05046 0.05000 -1.86416 Item Value Threshold Converged? Maximum Force 0.037907 0.000015 NO RMS Force 0.012447 0.000010 NO Maximum Displacement 0.199024 0.000060 NO RMS Displacement 0.061813 0.000040 NO Predicted change in Energy=-1.490784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.739919 -1.795372 1.864125 2 17 0 -0.725842 -0.578868 -0.023948 3 35 0 -1.159931 2.394392 -2.893745 4 17 0 -4.169266 1.419657 -0.027117 5 35 0 -3.792584 -1.891582 -1.963980 6 17 0 -0.592865 3.377631 0.812796 7 31 0 -1.462910 1.913940 -0.610046 8 31 0 -3.125139 -0.729637 -0.002562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.758904 0.000000 3 Br 6.844544 4.155051 0.000000 4 Cl 3.754669 3.981367 4.268930 0.000000 5 Br 3.829676 3.858996 5.115163 3.854559 0.000000 6 Cl 6.145665 4.046197 3.876438 4.162902 6.761160 7 Ga 5.006524 2.664746 2.353277 2.812203 4.662887 8 Ga 2.235680 2.404125 4.688341 2.389617 2.375449 6 7 8 6 Cl 0.000000 7 Ga 2.218975 0.000000 8 Ga 4.893554 3.181280 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.119094 -2.004977 -0.052357 2 17 0 -0.171987 -0.654664 -1.955138 3 35 0 2.649610 1.678227 0.009720 4 17 0 -0.288500 -0.673798 2.024478 5 35 0 -2.464704 1.768188 -0.014755 6 17 0 3.023832 -2.180099 0.002284 7 31 0 1.638565 -0.446690 -0.011038 8 31 0 -1.542564 -0.420871 0.006157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4557626 0.2175057 0.1755922 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 431.1146125000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1468 LenP2D= 4403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.60D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000846 -0.000738 -0.003339 Ang= 0.40 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.92657229 A.U. after 14 cycles NFock= 14 Conv=0.24D-09 -V/T= 2.0142 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1468 LenP2D= 4403. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002960238 0.004227302 0.000497999 2 17 -0.007070182 0.024690219 -0.003878955 3 35 -0.003796149 -0.005207612 0.004958199 4 17 0.027984511 0.004384408 -0.004150223 5 35 0.003273894 0.004862733 0.001061304 6 17 -0.003618275 -0.005007544 0.001937481 7 31 0.002524751 0.003720583 -0.002173924 8 31 -0.022258789 -0.031670090 0.001748119 ------------------------------------------------------------------- Cartesian Forces: Max 0.031670090 RMS 0.011530892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030594167 RMS 0.010077642 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= -1.97D-02 DEPred=-1.49D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D-01 9.8294D-01 Trust test= 1.32D+00 RLast= 3.28D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10980233 RMS(Int)= 0.02504620 Iteration 2 RMS(Cart)= 0.02057170 RMS(Int)= 0.00837739 Iteration 3 RMS(Cart)= 0.00028837 RMS(Int)= 0.00837467 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00837467 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00837467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22482 -0.00241 -0.01633 0.00000 -0.01633 4.20849 R2 5.03564 -0.01383 -0.24812 0.00000 -0.25406 4.78158 R3 4.54314 0.00545 0.05338 0.00000 0.05919 4.60233 R4 4.44705 -0.00636 -0.13879 0.00000 -0.13879 4.30826 R5 5.31429 -0.01568 -0.30171 0.00000 -0.30716 5.00714 R6 4.51572 0.00285 -0.00145 0.00000 0.00496 4.52068 R7 4.48895 -0.00417 -0.05499 0.00000 -0.05499 4.43396 R8 4.19325 -0.00348 -0.07946 0.00000 -0.07946 4.11379 A1 1.35367 0.02213 0.15694 0.00000 0.16034 1.51401 A2 1.30748 0.02214 0.16884 0.00000 0.17571 1.48319 A3 1.94854 0.00093 -0.01448 0.00000 -0.01630 1.93223 A4 1.62700 -0.01375 -0.05462 0.00000 -0.07453 1.55247 A5 1.94720 -0.00030 -0.01715 0.00000 -0.01423 1.93297 A6 1.94008 -0.00067 -0.03140 0.00000 -0.03226 1.90782 A7 2.02317 0.01053 0.11534 0.00000 0.11475 2.13793 A8 1.93945 -0.00177 -0.03266 0.00000 -0.02847 1.91097 A9 1.88784 0.00546 0.03412 0.00000 0.01702 1.90486 A10 1.89355 0.00695 0.04554 0.00000 0.02674 1.92029 A11 1.95950 0.00882 0.16503 0.00000 0.15515 2.11465 A12 1.96013 -0.03059 -0.26854 0.00000 -0.25824 1.70189 A13 1.87941 0.00362 0.01727 0.00000 0.00221 1.88163 A14 1.88462 0.00514 0.02768 0.00000 0.01055 1.89517 D1 -1.82627 0.00796 0.07065 0.00000 0.07040 -1.75588 D2 0.16836 0.00111 0.00594 0.00000 0.00056 0.16892 D3 2.16198 -0.00721 -0.06081 0.00000 -0.06478 2.09719 D4 -2.30358 0.00840 0.12782 0.00000 0.11993 -2.18364 D5 -0.21445 0.00192 0.03369 0.00000 0.02554 -0.18891 D6 1.85816 -0.00743 -0.09349 0.00000 -0.08646 1.77170 D7 -0.17134 -0.00104 -0.00604 0.00000 -0.00105 -0.17238 D8 1.83057 -0.00640 -0.05620 0.00000 -0.05494 1.77563 D9 -2.17163 0.00591 0.04736 0.00000 0.05006 -2.12156 D10 2.29118 -0.00949 -0.13410 0.00000 -0.12810 2.16308 D11 0.20539 -0.00202 -0.03330 0.00000 -0.02468 0.18071 D12 -1.86416 0.00834 0.10000 0.00000 0.09527 -1.76889 Item Value Threshold Converged? Maximum Force 0.030594 0.000015 NO RMS Force 0.010078 0.000010 NO Maximum Displacement 0.414897 0.000060 NO RMS Displacement 0.122038 0.000040 NO Predicted change in Energy=-2.708795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.732743 -1.768999 1.960376 2 17 0 -0.817083 -0.422680 -0.072902 3 35 0 -1.200126 2.356972 -2.866946 4 17 0 -3.949712 1.411427 -0.081415 5 35 0 -3.805371 -1.908960 -2.020557 6 17 0 -0.633213 3.334286 0.873712 7 31 0 -1.418712 1.970927 -0.630695 8 31 0 -3.211496 -0.862813 -0.006049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.801035 0.000000 3 Br 6.836727 3.959782 0.000000 4 Cl 3.785643 3.630066 4.026594 0.000000 5 Br 3.984055 3.864227 5.069699 3.847866 0.000000 6 Cl 6.068892 3.878747 3.907564 3.950800 6.777242 7 Ga 5.104453 2.530305 2.279831 2.649662 4.762497 8 Ga 2.227039 2.435447 4.753668 2.392240 2.346348 6 7 8 6 Cl 0.000000 7 Ga 2.176924 0.000000 8 Ga 5.003715 3.410915 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.068079 -2.159119 -0.032071 2 17 0 -0.062119 -0.639609 -1.793651 3 35 0 2.578210 1.695545 0.010675 4 17 0 -0.145124 -0.642629 1.835465 5 35 0 -2.490677 1.782833 -0.014289 6 17 0 3.000572 -2.189125 0.012895 7 31 0 1.731283 -0.420883 -0.022123 8 31 0 -1.679442 -0.418634 0.013788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4632756 0.2206463 0.1730462 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 439.9292390460 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1473 LenP2D= 4420. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.73D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001243 -0.000999 -0.006802 Ang= 0.80 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95179772 A.U. after 13 cycles NFock= 13 Conv=0.92D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1473 LenP2D= 4420. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001492720 0.001875366 -0.002340556 2 17 -0.004018342 0.012678014 -0.001910601 3 35 -0.000158206 0.000413864 -0.010869209 4 17 0.016750362 0.004254606 -0.002656834 5 35 0.000661396 0.000424446 0.000780585 6 17 0.001558449 0.003272842 0.006679025 7 31 -0.007184157 -0.008534054 0.007496857 8 31 -0.009102223 -0.014385082 0.002820734 ------------------------------------------------------------------- Cartesian Forces: Max 0.016750362 RMS 0.006931760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014473602 RMS 0.005410080 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.03236 0.05032 0.07996 0.09413 Eigenvalues --- 0.09567 0.10686 0.11268 0.11768 0.12426 Eigenvalues --- 0.13150 0.13286 0.13299 0.15155 0.15322 Eigenvalues --- 0.16283 0.17111 0.22019 RFO step: Lambda=-6.58072056D-03 EMin= 3.05371609D-03 Quartic linear search produced a step of 0.53007. Iteration 1 RMS(Cart)= 0.10454158 RMS(Int)= 0.02224759 Iteration 2 RMS(Cart)= 0.02091627 RMS(Int)= 0.00542381 Iteration 3 RMS(Cart)= 0.00012480 RMS(Int)= 0.00542312 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00542312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20849 -0.00318 -0.00866 -0.02843 -0.03708 4.17141 R2 4.78158 -0.00754 -0.13467 -0.05812 -0.19668 4.58491 R3 4.60233 0.00300 0.03137 0.00520 0.03970 4.64203 R4 4.30826 0.01072 -0.07357 0.15762 0.08405 4.39230 R5 5.00714 -0.01125 -0.16281 -0.15640 -0.32234 4.68480 R6 4.52068 0.00376 0.00263 0.03510 0.04167 4.56235 R7 4.43396 -0.00103 -0.02915 0.00194 -0.02721 4.40675 R8 4.11379 0.00723 -0.04212 0.09265 0.05053 4.16432 A1 1.51401 0.01062 0.08499 0.02876 0.11414 1.62815 A2 1.48319 0.01104 0.09314 0.04300 0.14020 1.62340 A3 1.93223 0.00077 -0.00864 0.00069 -0.00998 1.92225 A4 1.55247 -0.00723 -0.03951 -0.00073 -0.05372 1.49875 A5 1.93297 -0.00023 -0.00754 -0.00507 -0.01087 1.92210 A6 1.90782 0.00001 -0.01710 -0.00431 -0.02276 1.88506 A7 2.13793 0.00411 0.06083 0.01312 0.07340 2.21133 A8 1.91097 -0.00088 -0.01509 -0.00852 -0.02060 1.89037 A9 1.90486 0.00183 0.00902 0.00354 0.00167 1.90653 A10 1.92029 0.00288 0.01417 0.01049 0.01171 1.93200 A11 2.11465 0.00102 0.08224 0.00121 0.07746 2.19211 A12 1.70189 -0.01447 -0.13688 -0.06139 -0.18984 1.51204 A13 1.88163 0.00212 0.00117 0.01217 0.00630 1.88793 A14 1.89517 0.00322 0.00559 0.02018 0.01677 1.91194 D1 -1.75588 0.00327 0.03731 -0.01729 0.01916 -1.73672 D2 0.16892 0.00050 0.00030 -0.02213 -0.02633 0.14259 D3 2.09719 -0.00335 -0.03434 -0.03221 -0.06964 2.02755 D4 -2.18364 0.00307 0.06357 0.04823 0.10424 -2.07940 D5 -0.18891 0.00042 0.01354 0.03381 0.04259 -0.14631 D6 1.77170 -0.00132 -0.04583 0.03442 -0.00728 1.76442 D7 -0.17238 -0.00042 -0.00056 0.02412 0.02733 -0.14506 D8 1.77563 -0.00226 -0.02912 0.02408 -0.00353 1.77210 D9 -2.12156 0.00264 0.02654 0.03084 0.05929 -2.06227 D10 2.16308 -0.00404 -0.06790 -0.05007 -0.11224 2.05084 D11 0.18071 -0.00034 -0.01308 -0.02922 -0.03757 0.14314 D12 -1.76889 0.00246 0.05050 -0.02262 0.02540 -1.74349 Item Value Threshold Converged? Maximum Force 0.014474 0.000015 NO RMS Force 0.005410 0.000010 NO Maximum Displacement 0.359392 0.000060 NO RMS Displacement 0.108062 0.000040 NO Predicted change in Energy=-8.863901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.711764 -1.718930 2.013484 2 17 0 -0.899236 -0.320807 -0.134707 3 35 0 -1.205301 2.391782 -2.913189 4 17 0 -3.759530 1.406873 -0.153380 5 35 0 -3.851811 -1.994520 -2.012423 6 17 0 -0.670779 3.297754 0.995015 7 31 0 -1.400363 2.000791 -0.630322 8 31 0 -3.269673 -0.952783 -0.008953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.805231 0.000000 3 Br 6.888571 3.895097 0.000000 4 Cl 3.803712 3.341632 3.887245 0.000000 5 Br 4.037758 3.878766 5.201446 3.877374 0.000000 6 Cl 5.954157 3.797690 4.047290 3.799293 6.868174 7 Ga 5.115527 2.426228 2.324307 2.479089 4.886953 8 Ga 2.207414 2.456456 4.886955 2.414290 2.331950 6 7 8 6 Cl 0.000000 7 Ga 2.203662 0.000000 8 Ga 5.082250 3.550214 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.995152 -2.253125 -0.004811 2 17 0 -0.000698 -0.597796 -1.670017 3 35 0 2.608582 1.753148 0.014176 4 17 0 -0.013367 -0.589727 1.671582 5 35 0 -2.592781 1.764525 -0.013100 6 17 0 2.958918 -2.278951 0.014276 7 31 0 1.779757 -0.417877 -0.031666 8 31 0 -1.770014 -0.417135 0.024403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4634131 0.2181120 0.1675186 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 446.3318134472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1472 LenP2D= 4419. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.86D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000760 -0.001940 -0.005244 Ang= 0.65 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95893620 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1472 LenP2D= 4419. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000269440 -0.000292784 -0.000294335 2 17 0.004114813 -0.002483241 0.000301580 3 35 0.000986894 0.001055575 -0.000733295 4 17 -0.002252600 0.004070428 -0.000122753 5 35 -0.000581011 -0.000820459 0.000674343 6 17 0.000769365 0.000767791 -0.000138864 7 31 -0.001806923 0.001302556 0.000439248 8 31 -0.000961098 -0.003599866 -0.000125924 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114813 RMS 0.001700943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285462 RMS 0.001369242 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.14D-03 DEPred=-8.86D-03 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 8.4853D-01 1.5869D+00 Trust test= 8.05D-01 RLast= 5.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.04352 0.05678 0.07713 0.09722 Eigenvalues --- 0.11001 0.11321 0.11453 0.11803 0.12393 Eigenvalues --- 0.12457 0.12522 0.12612 0.12695 0.12726 Eigenvalues --- 0.17759 0.18008 0.21988 RFO step: Lambda=-9.76858457D-04 EMin= 2.79438905D-03 Quartic linear search produced a step of -0.06986. Iteration 1 RMS(Cart)= 0.11642034 RMS(Int)= 0.00406001 Iteration 2 RMS(Cart)= 0.00451830 RMS(Int)= 0.00086685 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00086685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17141 -0.00011 0.00259 -0.00400 -0.00141 4.17000 R2 4.58491 0.00324 0.01374 0.03686 0.05075 4.63566 R3 4.64203 0.00297 -0.00277 0.03296 0.03008 4.67211 R4 4.39230 0.00098 -0.00587 0.01625 0.01038 4.40268 R5 4.68480 0.00112 0.02252 -0.00936 0.01325 4.69805 R6 4.56235 0.00429 -0.00291 0.05026 0.04721 4.60956 R7 4.40675 -0.00007 0.00190 -0.00256 -0.00066 4.40609 R8 4.16432 0.00060 -0.00353 0.00958 0.00605 4.17037 A1 1.62815 -0.00065 -0.00797 0.00835 -0.00208 1.62607 A2 1.62340 -0.00046 -0.00979 0.01510 0.00264 1.62603 A3 1.92225 0.00045 0.00070 -0.00005 0.00103 1.92328 A4 1.49875 0.00086 0.00375 0.00815 0.01031 1.50906 A5 1.92210 -0.00003 0.00076 -0.00229 -0.00138 1.92072 A6 1.88506 0.00140 0.00159 0.00624 0.00810 1.89316 A7 2.21133 -0.00217 -0.00513 -0.00840 -0.01357 2.19776 A8 1.89037 0.00074 0.00144 0.00310 0.00490 1.89527 A9 1.90653 0.00017 -0.00012 -0.00012 0.00070 1.90722 A10 1.93200 -0.00005 -0.00082 -0.00102 -0.00128 1.93072 A11 2.19211 -0.00176 -0.00541 -0.00694 -0.01222 2.17989 A12 1.51204 0.00027 0.01326 -0.00328 0.00758 1.51963 A13 1.88793 0.00119 -0.00044 0.00676 0.00660 1.89453 A14 1.91194 0.00096 -0.00117 0.00620 0.00577 1.91772 D1 -1.73672 -0.00184 -0.00134 -0.10540 -0.10647 -1.84319 D2 0.14259 -0.00002 0.00184 -0.09580 -0.09403 0.04856 D3 2.02755 0.00108 0.00487 -0.08964 -0.08514 1.94241 D4 -2.07940 0.00006 -0.00728 0.10239 0.09549 -1.98392 D5 -0.14631 0.00011 -0.00298 0.10014 0.09685 -0.04946 D6 1.76442 0.00127 0.00051 0.10596 0.10587 1.87029 D7 -0.14506 0.00006 -0.00191 0.09801 0.09584 -0.04922 D8 1.77210 0.00086 0.00025 0.10082 0.10069 1.87278 D9 -2.06227 -0.00022 -0.00414 0.09763 0.09364 -1.96863 D10 2.05084 0.00024 0.00784 -0.09789 -0.09080 1.96004 D11 0.14314 -0.00004 0.00262 -0.09644 -0.09433 0.04880 D12 -1.74349 -0.00145 -0.00177 -0.10279 -0.10443 -1.84792 Item Value Threshold Converged? Maximum Force 0.004285 0.000015 NO RMS Force 0.001369 0.000010 NO Maximum Displacement 0.294831 0.000060 NO RMS Displacement 0.116984 0.000040 NO Predicted change in Energy=-5.812501D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.653436 -1.621386 2.059991 2 17 0 -0.892465 -0.353963 -0.254040 3 35 0 -1.109992 2.547800 -2.885422 4 17 0 -3.783454 1.403181 -0.273698 5 35 0 -3.936531 -2.134673 -1.921139 6 17 0 -0.716124 3.222369 1.079555 7 31 0 -1.401264 2.015165 -0.636105 8 31 0 -3.275191 -0.968333 -0.013616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.818909 0.000000 3 Br 6.950420 3.923228 0.000000 4 Cl 3.822436 3.383158 3.908792 0.000000 5 Br 4.024053 3.900831 5.553802 3.905625 0.000000 6 Cl 5.749002 3.820958 4.041190 3.814348 6.933475 7 Ga 5.056255 2.453083 2.329800 2.486099 5.029915 8 Ga 2.206670 2.472375 5.029767 2.439273 2.331601 6 7 8 6 Cl 0.000000 7 Ga 2.206863 0.000000 8 Ga 5.030490 3.577758 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.889584 -2.310607 -0.002084 2 17 0 -0.005349 -0.465078 -1.693022 3 35 0 2.782995 1.705610 0.011375 4 17 0 -0.005153 -0.459260 1.690131 5 35 0 -2.770761 1.711682 -0.010553 6 17 0 2.859356 -2.334858 0.009067 7 31 0 1.792978 -0.403052 -0.025752 8 31 0 -1.784453 -0.400772 0.022580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4702560 0.2074406 0.1624753 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 444.7348066063 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4424. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.90D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 -0.000432 -0.000340 Ang= -0.07 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95957501 A.U. after 12 cycles NFock= 12 Conv=0.71D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4424. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000222658 -0.000042748 0.000167304 2 17 0.000234176 0.000501915 0.000144784 3 35 0.000589104 0.000399505 0.000579847 4 17 0.000669650 0.001159288 0.000077902 5 35 -0.000347330 -0.000243084 0.000617439 6 17 0.000396067 0.000155733 -0.000337713 7 31 -0.001853930 -0.000837151 -0.000190845 8 31 0.000534922 -0.001093459 -0.001058719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001853930 RMS 0.000667131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001286446 RMS 0.000582915 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 Update second derivatives using D2CorX and points 4 5 DE= -6.39D-04 DEPred=-5.81D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.4270D+00 1.0392D+00 Trust test= 1.10D+00 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.04363 0.06263 0.07741 0.09319 Eigenvalues --- 0.10188 0.11143 0.11180 0.11674 0.12393 Eigenvalues --- 0.12565 0.12655 0.12701 0.12742 0.13020 Eigenvalues --- 0.17559 0.17931 0.21718 RFO step: Lambda=-1.81228543D-04 EMin= 2.21646453D-03 Quartic linear search produced a step of 0.37505. Iteration 1 RMS(Cart)= 0.09588390 RMS(Int)= 0.00292493 Iteration 2 RMS(Cart)= 0.00314904 RMS(Int)= 0.00085033 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00085033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17000 0.00021 -0.00053 0.00204 0.00151 4.17152 R2 4.63566 -0.00019 0.01903 -0.01807 0.00097 4.63662 R3 4.67211 0.00023 0.01128 -0.00446 0.00683 4.67894 R4 4.40268 -0.00039 0.00389 -0.00625 -0.00235 4.40033 R5 4.69805 -0.00080 0.00497 -0.03313 -0.02816 4.66989 R6 4.60956 0.00107 0.01771 0.00600 0.02369 4.63325 R7 4.40609 -0.00029 -0.00025 -0.00384 -0.00409 4.40200 R8 4.17037 -0.00005 0.00227 -0.00141 0.00086 4.17122 A1 1.62607 0.00022 -0.00078 0.00354 0.00024 1.62631 A2 1.62603 0.00017 0.00099 0.00467 0.00310 1.62914 A3 1.92328 0.00034 0.00039 -0.00032 0.00031 1.92359 A4 1.50906 0.00003 0.00387 0.00324 0.00502 1.51408 A5 1.92072 -0.00024 -0.00052 -0.00339 -0.00362 1.91710 A6 1.89316 0.00122 0.00304 0.00785 0.01102 1.90418 A7 2.19776 -0.00129 -0.00509 -0.00671 -0.01190 2.18586 A8 1.89527 0.00050 0.00184 0.00357 0.00596 1.90124 A9 1.90722 0.00010 0.00026 0.00080 0.00149 1.90871 A10 1.93072 -0.00041 -0.00048 -0.00422 -0.00469 1.92603 A11 2.17989 -0.00080 -0.00458 -0.00197 -0.00660 2.17329 A12 1.51963 -0.00043 0.00284 -0.00747 -0.00671 1.51291 A13 1.89453 0.00111 0.00248 0.00821 0.01097 1.90549 A14 1.91772 0.00062 0.00217 0.00330 0.00613 1.92385 D1 -1.84319 -0.00114 -0.03993 -0.04964 -0.08940 -1.93259 D2 0.04856 0.00020 -0.03527 -0.04010 -0.07577 -0.02721 D3 1.94241 0.00073 -0.03193 -0.03530 -0.06781 1.87460 D4 -1.98392 0.00040 0.03581 0.04830 0.08413 -1.89978 D5 -0.04946 -0.00018 0.03633 0.04123 0.07689 0.02743 D6 1.87029 0.00040 0.03971 0.04275 0.08181 1.95210 D7 -0.04922 -0.00019 0.03595 0.04075 0.07670 0.02748 D8 1.87278 0.00025 0.03776 0.04194 0.07942 1.95220 D9 -1.96863 0.00003 0.03512 0.04304 0.07847 -1.89016 D10 1.96004 0.00010 -0.03405 -0.04284 -0.07732 1.88272 D11 0.04880 0.00018 -0.03538 -0.04052 -0.07604 -0.02724 D12 -1.84792 -0.00088 -0.03917 -0.04678 -0.08569 -1.93361 Item Value Threshold Converged? Maximum Force 0.001286 0.000015 NO RMS Force 0.000583 0.000010 NO Maximum Displacement 0.217625 0.000060 NO RMS Displacement 0.095931 0.000040 NO Predicted change in Energy=-1.190426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.598182 -1.527851 2.091160 2 17 0 -0.898327 -0.364424 -0.355192 3 35 0 -1.035936 2.662962 -2.846462 4 17 0 -3.787562 1.393837 -0.374018 5 35 0 -4.001337 -2.237961 -1.840833 6 17 0 -0.761806 3.143291 1.143530 7 31 0 -1.411380 2.017874 -0.640772 8 31 0 -3.273927 -0.977567 -0.021889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.824580 0.000000 3 Br 6.964778 3.923064 0.000000 4 Cl 3.827430 3.382235 3.910896 0.000000 5 Br 4.015888 3.917389 5.815836 3.922653 0.000000 6 Cl 5.546404 3.816919 4.028139 3.810346 6.954054 7 Ga 4.981739 2.453595 2.328554 2.471198 5.124466 8 Ga 2.207471 2.475987 5.122526 2.451810 2.329437 6 7 8 6 Cl 0.000000 7 Ga 2.207316 0.000000 8 Ga 4.964920 3.581168 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.783623 -2.354464 -0.001320 2 17 0 0.001522 -0.352601 -1.693338 3 35 0 2.909696 1.657290 0.007632 4 17 0 0.004595 -0.349910 1.688895 5 35 0 -2.906120 1.659551 -0.007278 6 17 0 2.762761 -2.368167 0.004287 7 31 0 1.792529 -0.385628 -0.016636 8 31 0 -1.788480 -0.384114 0.017045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4802374 0.2009837 0.1595888 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4312256101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1482 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.91D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 -0.000133 -0.000648 Ang= -0.08 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95972505 A.U. after 12 cycles NFock= 12 Conv=0.95D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1482 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000111583 0.000131430 0.000097821 2 17 -0.000572242 0.000011655 0.000524156 3 35 0.000407326 0.000308459 0.000231682 4 17 -0.000011668 0.000063528 0.000492175 5 35 -0.000228370 -0.000048832 0.000309595 6 17 0.000292288 0.000177842 -0.000061203 7 31 -0.000748908 -0.000383147 -0.000575014 8 31 0.000973156 -0.000260935 -0.001019212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019212 RMS 0.000436186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940161 RMS 0.000378631 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 5 6 DE= -1.50D-04 DEPred=-1.19D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 1.7477D+00 8.3523D-01 Trust test= 1.26D+00 RLast= 2.78D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.04230 0.06372 0.07460 0.08289 Eigenvalues --- 0.10104 0.11073 0.11159 0.11650 0.12395 Eigenvalues --- 0.12643 0.12656 0.12664 0.12768 0.12897 Eigenvalues --- 0.17088 0.17957 0.21201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.47694780D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16483 -0.16483 Iteration 1 RMS(Cart)= 0.01315471 RMS(Int)= 0.00012061 Iteration 2 RMS(Cart)= 0.00008131 RMS(Int)= 0.00009097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17152 0.00008 0.00025 0.00085 0.00110 4.17261 R2 4.63662 0.00003 0.00016 0.00362 0.00378 4.64040 R3 4.67894 -0.00060 0.00113 -0.00668 -0.00555 4.67338 R4 4.40033 -0.00007 -0.00039 -0.00002 -0.00041 4.39992 R5 4.66989 0.00001 -0.00464 0.00053 -0.00411 4.66578 R6 4.63325 0.00012 0.00390 0.00330 0.00720 4.64045 R7 4.40200 -0.00014 -0.00067 -0.00121 -0.00188 4.40012 R8 4.17122 0.00013 0.00014 0.00162 0.00176 4.17299 A1 1.62631 0.00020 0.00004 -0.00054 -0.00077 1.62554 A2 1.62914 0.00004 0.00051 -0.00212 -0.00188 1.62726 A3 1.92359 0.00037 0.00005 0.00153 0.00158 1.92517 A4 1.51408 -0.00017 0.00083 0.00078 0.00138 1.51546 A5 1.91710 -0.00025 -0.00060 -0.00216 -0.00274 1.91436 A6 1.90418 0.00094 0.00182 0.00721 0.00902 1.91320 A7 2.18586 -0.00084 -0.00196 -0.00685 -0.00885 2.17701 A8 1.90124 0.00022 0.00098 0.00253 0.00358 1.90481 A9 1.90871 -0.00009 0.00025 -0.00016 0.00011 1.90883 A10 1.92603 -0.00057 -0.00077 -0.00472 -0.00550 1.92053 A11 2.17329 -0.00025 -0.00109 -0.00328 -0.00439 2.16891 A12 1.51291 -0.00006 -0.00111 0.00232 0.00099 1.51390 A13 1.90549 0.00078 0.00181 0.00632 0.00815 1.91364 A14 1.92385 0.00029 0.00101 0.00172 0.00279 1.92664 D1 -1.93259 -0.00066 -0.01474 -0.00020 -0.01491 -1.94750 D2 -0.02721 0.00031 -0.01249 0.00790 -0.00465 -0.03186 D3 1.87460 0.00046 -0.01118 0.01074 -0.00052 1.87409 D4 -1.89978 0.00032 0.01387 -0.00378 0.01009 -1.88969 D5 0.02743 -0.00031 0.01267 -0.00798 0.00461 0.03203 D6 1.95210 0.00002 0.01348 -0.00493 0.00849 1.96059 D7 0.02748 -0.00032 0.01264 -0.00804 0.00460 0.03209 D8 1.95220 0.00008 0.01309 -0.00566 0.00741 1.95961 D9 -1.89016 -0.00001 0.01293 -0.00618 0.00679 -1.88337 D10 1.88272 0.00015 -0.01275 0.00827 -0.00452 1.87820 D11 -0.02724 0.00031 -0.01253 0.00791 -0.00463 -0.03186 D12 -1.93361 -0.00052 -0.01412 0.00019 -0.01390 -1.94750 Item Value Threshold Converged? Maximum Force 0.000940 0.000015 NO RMS Force 0.000379 0.000010 NO Maximum Displacement 0.034270 0.000060 NO RMS Displacement 0.013151 0.000040 NO Predicted change in Energy=-2.405958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.592522 -1.517104 2.091604 2 17 0 -0.899055 -0.365259 -0.364361 3 35 0 -1.020576 2.681097 -2.839035 4 17 0 -3.791675 1.391965 -0.382062 5 35 0 -4.013134 -2.254201 -1.828455 6 17 0 -0.763530 3.135993 1.146359 7 31 0 -1.417780 2.018751 -0.642520 8 31 0 -3.270183 -0.981081 -0.026006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.822731 0.000000 3 Br 6.967855 3.926712 0.000000 4 Cl 3.823790 3.384582 3.921424 0.000000 5 Br 4.010872 3.925451 5.859509 3.928820 0.000000 6 Cl 5.527024 3.815680 4.019499 3.814101 6.961584 7 Ga 4.970635 2.455596 2.328337 2.469023 5.138135 8 Ga 2.208053 2.473048 5.136674 2.455621 2.328441 6 7 8 6 Cl 0.000000 7 Ga 2.208249 0.000000 8 Ga 4.960650 3.579173 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.769902 -2.357618 -0.001745 2 17 0 0.002730 -0.341408 -1.693101 3 35 0 2.930537 1.649371 0.005080 4 17 0 0.002461 -0.340602 1.691481 5 35 0 -2.928963 1.650097 -0.005426 6 17 0 2.757115 -2.366384 0.001671 7 31 0 1.790747 -0.380848 -0.010426 8 31 0 -1.788357 -0.379770 0.011746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4825447 0.1997011 0.1590556 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4136850331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1482 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.91D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000075 -0.000286 Ang= -0.04 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95976090 A.U. after 10 cycles NFock= 10 Conv=0.54D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1482 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000041611 0.000137888 0.000045425 2 17 -0.000703013 0.000015406 0.000372908 3 35 0.000202827 0.000161397 0.000118465 4 17 0.000257994 -0.000105339 0.000317423 5 35 -0.000143997 -0.000018156 0.000074424 6 17 0.000112088 0.000048963 -0.000091821 7 31 -0.000412330 -0.000105916 -0.000297969 8 31 0.000728042 -0.000134244 -0.000538855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728042 RMS 0.000293997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614039 RMS 0.000240847 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.58D-05 DEPred=-2.41D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 1.7477D+00 1.0529D-01 Trust test= 1.49D+00 RLast= 3.51D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.02966 0.05826 0.06702 0.07898 Eigenvalues --- 0.10409 0.11022 0.11171 0.11626 0.12373 Eigenvalues --- 0.12627 0.12676 0.12691 0.12771 0.12825 Eigenvalues --- 0.15483 0.17843 0.20881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.18096483D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.10046 -1.19937 0.09891 Iteration 1 RMS(Cart)= 0.00730110 RMS(Int)= 0.00006778 Iteration 2 RMS(Cart)= 0.00004035 RMS(Int)= 0.00006024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17261 0.00002 0.00106 -0.00034 0.00072 4.17333 R2 4.64040 0.00001 0.00407 0.00132 0.00539 4.64579 R3 4.67338 -0.00061 -0.00679 -0.00574 -0.01253 4.66085 R4 4.39992 -0.00003 -0.00022 -0.00006 -0.00028 4.39964 R5 4.66578 -0.00014 -0.00174 -0.00968 -0.01142 4.65435 R6 4.64045 -0.00005 0.00558 0.00166 0.00724 4.64769 R7 4.40012 0.00000 -0.00167 0.00060 -0.00107 4.39904 R8 4.17299 -0.00002 0.00185 -0.00110 0.00075 4.17374 A1 1.62554 0.00029 -0.00087 0.00230 0.00160 1.62714 A2 1.62726 0.00020 -0.00237 0.00313 0.00092 1.62819 A3 1.92517 0.00026 0.00171 0.00074 0.00239 1.92757 A4 1.51546 -0.00029 0.00103 -0.00214 -0.00099 1.51447 A5 1.91436 -0.00011 -0.00266 -0.00041 -0.00310 1.91126 A6 1.91320 0.00053 0.00884 0.00204 0.01087 1.92407 A7 2.17701 -0.00042 -0.00857 -0.00097 -0.00958 2.16743 A8 1.90481 0.00010 0.00335 0.00043 0.00371 1.90852 A9 1.90883 -0.00006 -0.00002 -0.00007 -0.00014 1.90868 A10 1.92053 -0.00037 -0.00559 -0.00211 -0.00770 1.91283 A11 2.16891 -0.00002 -0.00418 0.00120 -0.00301 2.16590 A12 1.51390 -0.00019 0.00175 -0.00301 -0.00114 1.51277 A13 1.91364 0.00046 0.00788 0.00248 0.01033 1.92397 A14 1.92664 0.00012 0.00246 0.00017 0.00254 1.92918 D1 -1.94750 -0.00028 -0.00757 0.00294 -0.00462 -1.95212 D2 -0.03186 0.00020 0.00238 0.00437 0.00682 -0.02504 D3 1.87409 0.00019 0.00614 0.00403 0.01020 1.88429 D4 -1.88969 0.00026 0.00278 -0.00117 0.00164 -1.88806 D5 0.03203 -0.00020 -0.00254 -0.00447 -0.00696 0.02508 D6 1.96059 -0.00010 0.00125 -0.00520 -0.00389 1.95670 D7 0.03209 -0.00020 -0.00252 -0.00445 -0.00697 0.02511 D8 1.95961 0.00001 0.00030 -0.00428 -0.00396 1.95565 D9 -1.88337 0.00001 -0.00028 -0.00330 -0.00358 -1.88695 D10 1.87820 0.00005 0.00268 0.00305 0.00576 1.88396 D11 -0.03186 0.00020 0.00243 0.00437 0.00683 -0.02503 D12 -1.94750 -0.00024 -0.00682 0.00283 -0.00399 -1.95149 Item Value Threshold Converged? Maximum Force 0.000614 0.000015 NO RMS Force 0.000241 0.000010 NO Maximum Displacement 0.015575 0.000060 NO RMS Displacement 0.007287 0.000040 NO Predicted change in Energy=-1.882119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.594285 -1.517618 2.088281 2 17 0 -0.901450 -0.364314 -0.359201 3 35 0 -1.012334 2.687643 -2.836236 4 17 0 -3.790837 1.390575 -0.376142 5 35 0 -4.020139 -2.260108 -1.826749 6 17 0 -0.759269 3.140177 1.139704 7 31 0 -1.424978 2.020791 -0.644093 8 31 0 -3.265164 -0.986985 -0.030039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.817281 0.000000 3 Br 6.971482 3.932231 0.000000 4 Cl 3.817014 3.380604 3.931225 0.000000 5 Br 4.007506 3.933694 5.877601 3.935013 0.000000 6 Cl 5.534633 3.814235 4.009605 3.814355 6.971097 7 Ga 4.969114 2.458449 2.328188 2.462978 5.143893 8 Ga 2.208432 2.466417 5.143236 2.459453 2.327874 6 7 8 6 Cl 0.000000 7 Ga 2.208647 0.000000 8 Ga 4.968025 3.579115 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.768188 -2.356812 -0.000903 2 17 0 0.001952 -0.346105 -1.690584 3 35 0 2.938396 1.647741 0.001844 4 17 0 0.001229 -0.346660 1.690019 5 35 0 -2.939203 1.647043 -0.002119 6 17 0 2.766445 -2.358174 -0.000156 7 31 0 1.789615 -0.377286 -0.003202 8 31 0 -1.789492 -0.377091 0.004403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4840536 0.1989649 0.1587021 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4811223936 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.91D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000079 0.000009 -0.000373 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978393 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000010095 0.000061095 0.000019829 2 17 -0.000369798 -0.000090862 0.000063304 3 35 0.000007173 -0.000016654 -0.000003023 4 17 0.000011201 -0.000099909 0.000026954 5 35 -0.000026244 0.000046761 -0.000072002 6 17 0.000003427 -0.000010049 -0.000021898 7 31 0.000052914 0.000170819 -0.000014355 8 31 0.000331421 -0.000061201 0.000001191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369798 RMS 0.000115260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315900 RMS 0.000083904 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.30D-05 DEPred=-1.88D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.7477D+00 1.0428D-01 Trust test= 1.22D+00 RLast= 3.48D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.02669 0.05710 0.06799 0.07812 Eigenvalues --- 0.10617 0.10943 0.11188 0.11589 0.12104 Eigenvalues --- 0.12491 0.12658 0.12674 0.12739 0.12786 Eigenvalues --- 0.15454 0.17840 0.20838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.11619971D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36120 -0.57016 0.14219 0.06676 Iteration 1 RMS(Cart)= 0.00795517 RMS(Int)= 0.00003749 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00003190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17333 0.00001 -0.00007 0.00021 0.00014 4.17347 R2 4.64579 0.00007 0.00109 0.00116 0.00225 4.64804 R3 4.66085 -0.00032 -0.00382 -0.00170 -0.00552 4.65533 R4 4.39964 0.00000 0.00014 -0.00024 -0.00010 4.39953 R5 4.65435 0.00003 -0.00139 0.00076 -0.00063 4.65373 R6 4.64769 -0.00004 -0.00047 0.00094 0.00047 4.64816 R7 4.39904 0.00004 0.00028 0.00003 0.00031 4.39936 R8 4.17374 -0.00002 -0.00015 -0.00003 -0.00019 4.17355 A1 1.62714 0.00014 0.00072 0.00060 0.00139 1.62853 A2 1.62819 0.00008 0.00052 0.00009 0.00068 1.62887 A3 1.92757 0.00000 0.00051 -0.00046 0.00005 1.92762 A4 1.51447 -0.00016 -0.00098 -0.00064 -0.00156 1.51291 A5 1.91126 0.00002 -0.00030 0.00008 -0.00021 1.91105 A6 1.92407 0.00004 0.00130 0.00011 0.00144 1.92551 A7 2.16743 0.00000 -0.00081 0.00016 -0.00063 2.16680 A8 1.90852 0.00005 0.00019 0.00050 0.00066 1.90918 A9 1.90868 0.00004 -0.00017 0.00049 0.00030 1.90898 A10 1.91283 -0.00008 -0.00132 -0.00033 -0.00163 1.91120 A11 2.16590 0.00012 0.00027 0.00048 0.00075 2.16665 A12 1.51277 -0.00006 -0.00017 -0.00010 -0.00020 1.51256 A13 1.92397 0.00003 0.00130 0.00013 0.00143 1.92540 A14 1.92918 -0.00011 -0.00007 -0.00086 -0.00096 1.92822 D1 -1.95212 0.00002 0.00742 -0.00105 0.00637 -1.94575 D2 -0.02504 0.00001 0.00849 -0.00122 0.00732 -0.01772 D3 1.88429 0.00000 0.00832 -0.00091 0.00745 1.89174 D4 -1.88806 0.00010 -0.00713 0.00157 -0.00555 -1.89361 D5 0.02508 -0.00001 -0.00861 0.00122 -0.00734 0.01774 D6 1.95670 -0.00015 -0.00864 0.00027 -0.00834 1.94837 D7 0.02511 -0.00001 -0.00860 0.00120 -0.00737 0.01775 D8 1.95565 -0.00007 -0.00828 0.00048 -0.00778 1.94787 D9 -1.88695 0.00002 -0.00795 0.00131 -0.00664 -1.89358 D10 1.88396 0.00002 0.00819 -0.00075 0.00745 1.89141 D11 -0.02503 0.00001 0.00851 -0.00122 0.00732 -0.01772 D12 -1.95149 0.00000 0.00718 -0.00125 0.00594 -1.94555 Item Value Threshold Converged? Maximum Force 0.000316 0.000015 NO RMS Force 0.000084 0.000010 NO Maximum Displacement 0.017522 0.000060 NO RMS Displacement 0.007952 0.000040 NO Predicted change in Energy=-1.725095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.599229 -1.525374 2.085938 2 17 0 -0.902411 -0.363408 -0.349929 3 35 0 -1.016299 2.679669 -2.839337 4 17 0 -3.789822 1.390491 -0.366882 5 35 0 -4.016837 -2.252740 -1.833851 6 17 0 -0.754506 3.148171 1.133371 7 31 0 -1.425666 2.021880 -0.643901 8 31 0 -3.263685 -0.988529 -0.029883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815290 0.000000 3 Br 6.972248 3.933249 0.000000 4 Cl 3.815091 3.378400 3.932867 0.000000 5 Br 4.008516 3.933350 5.860280 3.934039 0.000000 6 Cl 5.553544 3.814871 4.008795 3.814884 6.972592 7 Ga 4.975883 2.459638 2.328133 2.462646 5.138338 8 Ga 2.208504 2.463497 5.138040 2.459700 2.328040 6 7 8 6 Cl 0.000000 7 Ga 2.208548 0.000000 8 Ga 4.976085 3.580209 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.776637 -2.354159 -0.000562 2 17 0 0.000602 -0.356264 -1.689288 3 35 0 2.929908 1.651786 0.001082 4 17 0 0.000047 -0.356673 1.689113 5 35 0 -2.930372 1.651409 -0.001128 6 17 0 2.776907 -2.354088 0.000112 7 31 0 1.790114 -0.378255 -0.001987 8 31 0 -1.790092 -0.378251 0.002382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4833964 0.1993060 0.1588219 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4451360152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000003 -0.000031 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978658 A.U. after 10 cycles NFock= 10 Conv=0.25D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011982 0.000016397 -0.000003065 2 17 -0.000091241 -0.000065568 -0.000032490 3 35 -0.000008486 -0.000034746 -0.000015081 4 17 -0.000012150 0.000025261 -0.000057200 5 35 -0.000004423 0.000036438 -0.000040664 6 17 0.000003358 -0.000011777 -0.000009041 7 31 -0.000006775 0.000106984 0.000065001 8 31 0.000131699 -0.000072988 0.000092540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131699 RMS 0.000053949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100048 RMS 0.000040504 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.65D-06 DEPred=-1.73D-06 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.7477D+00 7.6927D-02 Trust test= 1.54D+00 RLast= 2.56D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00223 0.02394 0.05734 0.06902 0.07714 Eigenvalues --- 0.08877 0.10790 0.11185 0.11233 0.11651 Eigenvalues --- 0.12418 0.12622 0.12666 0.12702 0.12798 Eigenvalues --- 0.16684 0.17570 0.20947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.76093016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88691 -1.11014 0.28335 0.00172 -0.06184 Iteration 1 RMS(Cart)= 0.00110827 RMS(Int)= 0.00002966 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17347 -0.00001 0.00012 -0.00017 -0.00005 4.17342 R2 4.64804 0.00005 0.00108 0.00075 0.00183 4.64987 R3 4.65533 -0.00009 -0.00201 -0.00058 -0.00259 4.65275 R4 4.39953 0.00000 -0.00020 0.00017 -0.00003 4.39950 R5 4.65373 -0.00001 0.00000 -0.00093 -0.00092 4.65280 R6 4.64816 0.00004 0.00069 0.00048 0.00117 4.64933 R7 4.39936 0.00001 0.00015 0.00001 0.00017 4.39952 R8 4.17355 -0.00001 -0.00018 -0.00001 -0.00019 4.17336 A1 1.62853 0.00002 0.00085 -0.00030 0.00048 1.62901 A2 1.62887 0.00000 0.00048 -0.00016 0.00025 1.62912 A3 1.92762 -0.00007 -0.00037 -0.00039 -0.00076 1.92686 A4 1.51291 -0.00002 -0.00077 0.00024 -0.00059 1.51232 A5 1.91105 0.00002 0.00012 -0.00007 0.00005 1.91109 A6 1.92551 -0.00004 0.00007 -0.00002 0.00003 1.92554 A7 2.16680 0.00004 0.00031 0.00003 0.00033 2.16712 A8 1.90918 0.00004 0.00034 0.00027 0.00065 1.90983 A9 1.90898 0.00005 0.00039 0.00030 0.00071 1.90969 A10 1.91120 0.00000 -0.00035 -0.00005 -0.00041 1.91079 A11 2.16665 0.00006 0.00067 0.00005 0.00071 2.16736 A12 1.51256 0.00000 -0.00028 0.00022 -0.00012 1.51244 A13 1.92540 -0.00003 0.00013 -0.00001 0.00012 1.92552 A14 1.92822 -0.00010 -0.00088 -0.00045 -0.00130 1.92692 D1 -1.94575 0.00002 0.00025 0.00011 0.00036 -1.94539 D2 -0.01772 -0.00003 0.00001 0.00015 0.00011 -0.01760 D3 1.89174 0.00001 0.00011 0.00052 0.00059 1.89234 D4 -1.89361 0.00003 0.00052 -0.00019 0.00031 -1.89330 D5 0.01774 0.00003 0.00008 -0.00015 -0.00012 0.01762 D6 1.94837 -0.00008 -0.00095 -0.00056 -0.00154 1.94682 D7 0.01775 0.00003 0.00004 -0.00015 -0.00013 0.01762 D8 1.94787 -0.00005 -0.00066 -0.00048 -0.00116 1.94672 D9 -1.89358 0.00002 0.00017 -0.00018 -0.00001 -1.89359 D10 1.89141 0.00002 0.00027 0.00054 0.00080 1.89221 D11 -0.01772 -0.00003 -0.00002 0.00015 0.00011 -0.01761 D12 -1.94555 0.00001 0.00002 0.00011 0.00013 -1.94542 Item Value Threshold Converged? Maximum Force 0.000100 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.003054 0.000060 NO RMS Displacement 0.001108 0.000040 NO Predicted change in Energy=-2.410423D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.599752 -1.525902 2.086119 2 17 0 -0.902962 -0.363691 -0.349332 3 35 0 -1.016757 2.678322 -2.839665 4 17 0 -3.789524 1.390188 -0.366416 5 35 0 -4.016569 -2.251124 -1.834981 6 17 0 -0.754028 3.149135 1.132953 7 31 0 -1.426165 2.022565 -0.643648 8 31 0 -3.262698 -0.989334 -0.029506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815080 0.000000 3 Br 6.972138 3.933008 0.000000 4 Cl 3.815039 3.377666 3.932492 0.000000 5 Br 4.009328 3.932443 5.857277 3.932860 0.000000 6 Cl 5.555416 3.815666 4.009039 3.815264 6.972489 7 Ga 4.976719 2.460607 2.328116 2.462158 5.137498 8 Ga 2.208479 2.462127 5.137406 2.460321 2.328128 6 7 8 6 Cl 0.000000 7 Ga 2.208448 0.000000 8 Ga 4.977114 3.580720 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.777404 -2.354312 -0.000183 2 17 0 -0.000104 -0.356931 -1.688943 3 35 0 2.928549 1.652284 0.000612 4 17 0 -0.000122 -0.357109 1.688723 5 35 0 -2.928728 1.652159 -0.000506 6 17 0 2.778011 -2.353928 0.000253 7 31 0 1.790356 -0.378636 -0.001233 8 31 0 -1.790364 -0.378678 0.001195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4832549 0.1993835 0.1588471 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4456533000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000013 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978720 A.U. after 9 cycles NFock= 9 Conv=0.27D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000009352 0.000001342 -0.000005649 2 17 0.000014295 -0.000024278 -0.000027272 3 35 -0.000000909 -0.000023648 -0.000013826 4 17 -0.000022994 0.000048997 -0.000038101 5 35 -0.000002170 0.000017469 -0.000014495 6 17 0.000008077 -0.000008627 0.000002867 7 31 -0.000032620 0.000035418 0.000040651 8 31 0.000045673 -0.000046673 0.000055825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055825 RMS 0.000027996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056891 RMS 0.000024267 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -6.19D-07 DEPred=-2.41D-07 R= 2.57D+00 Trust test= 2.57D+00 RLast= 4.69D-03 DXMaxT set to 1.04D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00242 0.01865 0.04969 0.05997 0.07189 Eigenvalues --- 0.07852 0.10891 0.11133 0.11213 0.11642 Eigenvalues --- 0.12407 0.12616 0.12651 0.12687 0.12802 Eigenvalues --- 0.15251 0.17798 0.21629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.39496258D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80656 -0.89478 0.04734 0.09351 -0.05263 Iteration 1 RMS(Cart)= 0.00071907 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17342 0.00000 -0.00002 -0.00004 -0.00006 4.17336 R2 4.64987 0.00002 0.00126 0.00008 0.00134 4.65121 R3 4.65275 -0.00001 -0.00138 0.00000 -0.00138 4.65137 R4 4.39950 0.00001 -0.00003 0.00009 0.00006 4.39956 R5 4.65280 -0.00001 -0.00044 -0.00043 -0.00086 4.65194 R6 4.64933 0.00005 0.00099 0.00041 0.00140 4.65073 R7 4.39952 0.00000 0.00005 0.00006 0.00011 4.39963 R8 4.17336 0.00000 -0.00007 0.00000 -0.00008 4.17329 A1 1.62901 -0.00002 0.00016 -0.00016 0.00000 1.62900 A2 1.62912 -0.00003 0.00000 -0.00014 -0.00014 1.62898 A3 1.92686 -0.00006 -0.00063 -0.00029 -0.00092 1.92594 A4 1.51232 0.00003 -0.00023 0.00024 0.00002 1.51233 A5 1.91109 -0.00001 0.00004 -0.00015 -0.00012 1.91097 A6 1.92554 -0.00002 -0.00007 0.00001 -0.00006 1.92548 A7 2.16712 0.00003 0.00025 0.00010 0.00034 2.16746 A8 1.90983 0.00002 0.00050 0.00013 0.00063 1.91046 A9 1.90969 0.00003 0.00056 0.00015 0.00071 1.91040 A10 1.91079 0.00001 -0.00016 0.00000 -0.00017 1.91062 A11 2.16736 0.00002 0.00040 0.00000 0.00040 2.16776 A12 1.51244 0.00002 0.00002 0.00009 0.00011 1.51255 A13 1.92552 -0.00002 -0.00002 0.00000 -0.00003 1.92549 A14 1.92692 -0.00005 -0.00092 -0.00021 -0.00113 1.92579 D1 -1.94539 0.00000 -0.00087 0.00065 -0.00022 -1.94561 D2 -0.01760 -0.00002 -0.00108 0.00073 -0.00035 -0.01795 D3 1.89234 0.00002 -0.00063 0.00095 0.00033 1.89266 D4 -1.89330 0.00000 0.00121 -0.00078 0.00043 -1.89287 D5 0.01762 0.00002 0.00108 -0.00074 0.00034 0.01795 D6 1.94682 -0.00003 0.00010 -0.00092 -0.00083 1.94599 D7 0.01762 0.00002 0.00107 -0.00073 0.00034 0.01795 D8 1.94672 -0.00003 0.00031 -0.00095 -0.00064 1.94607 D9 -1.89359 0.00002 0.00108 -0.00066 0.00042 -1.89317 D10 1.89221 0.00002 -0.00049 0.00092 0.00043 1.89265 D11 -0.01761 -0.00002 -0.00108 0.00073 -0.00035 -0.01795 D12 -1.94542 0.00000 -0.00099 0.00072 -0.00027 -1.94569 Item Value Threshold Converged? Maximum Force 0.000057 0.000015 NO RMS Force 0.000024 0.000010 NO Maximum Displacement 0.002143 0.000060 NO RMS Displacement 0.000719 0.000040 NO Predicted change in Energy=-1.581977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.599989 -1.526064 2.086324 2 17 0 -0.902982 -0.363865 -0.349379 3 35 0 -1.016988 2.677241 -2.839805 4 17 0 -3.789651 1.390232 -0.366549 5 35 0 -4.016390 -2.249990 -1.835518 6 17 0 -0.753789 3.149353 1.132985 7 31 0 -1.426831 2.023021 -0.643375 8 31 0 -3.261834 -0.989768 -0.029159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815389 0.000000 3 Br 6.971829 3.932371 0.000000 4 Cl 3.815408 3.377871 3.932054 0.000000 5 Br 4.009776 3.931842 5.855135 3.931984 0.000000 6 Cl 5.556008 3.816066 4.009392 3.815700 6.972049 7 Ga 4.976934 2.461316 2.328149 2.461702 5.136695 8 Ga 2.208445 2.461398 5.136732 2.461062 2.328185 6 7 8 6 Cl 0.000000 7 Ga 2.208407 0.000000 8 Ga 4.977267 3.580697 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.777755 -2.354431 0.000021 2 17 0 -0.000291 -0.356911 -1.689003 3 35 0 2.927564 1.652530 0.000185 4 17 0 -0.000129 -0.356951 1.688868 5 35 0 -2.927571 1.652545 -0.000069 6 17 0 2.778253 -2.354080 0.000190 7 31 0 1.790331 -0.378967 -0.000435 8 31 0 -1.790366 -0.379009 0.000263 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4831331 0.1994509 0.1588791 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4331761953 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000004 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978742 A.U. after 8 cycles NFock= 8 Conv=0.52D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002917 -0.000002337 -0.000004298 2 17 0.000032953 0.000006656 -0.000007492 3 35 0.000001794 -0.000009721 -0.000005434 4 17 -0.000004789 0.000028699 -0.000009062 5 35 -0.000000310 0.000003427 0.000002154 6 17 0.000004260 -0.000006891 0.000005889 7 31 -0.000026834 -0.000002815 0.000006734 8 31 -0.000004157 -0.000017018 0.000011510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032953 RMS 0.000012255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025918 RMS 0.000011567 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -2.27D-07 DEPred=-1.58D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.48D-03 DXMaxT set to 1.04D+00 ITU= 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.01702 0.04930 0.05936 0.07046 Eigenvalues --- 0.07891 0.10836 0.11068 0.11251 0.11616 Eigenvalues --- 0.12347 0.12541 0.12648 0.12679 0.12797 Eigenvalues --- 0.13125 0.17880 0.21224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.36135361D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.83297 -1.37033 0.58598 -0.04789 -0.00072 Iteration 1 RMS(Cart)= 0.00045777 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17336 0.00000 -0.00002 -0.00003 -0.00006 4.17330 R2 4.65121 -0.00001 0.00025 -0.00008 0.00017 4.65138 R3 4.65137 0.00002 -0.00003 0.00006 0.00003 4.65139 R4 4.39956 0.00000 0.00007 0.00000 0.00006 4.39963 R5 4.65194 -0.00001 -0.00026 -0.00024 -0.00050 4.65144 R6 4.65073 0.00002 0.00056 0.00006 0.00062 4.65136 R7 4.39963 0.00000 0.00002 -0.00004 -0.00002 4.39961 R8 4.17329 0.00000 0.00003 -0.00001 0.00002 4.17330 A1 1.62900 -0.00002 -0.00019 0.00002 -0.00017 1.62883 A2 1.62898 -0.00002 -0.00021 0.00006 -0.00016 1.62882 A3 1.92594 -0.00002 -0.00035 -0.00005 -0.00040 1.92554 A4 1.51233 0.00003 0.00026 0.00001 0.00027 1.51260 A5 1.91097 -0.00002 -0.00014 -0.00007 -0.00021 1.91077 A6 1.92548 0.00000 0.00001 0.00000 0.00001 1.92548 A7 2.16746 0.00002 0.00007 0.00009 0.00016 2.16762 A8 1.91046 0.00000 0.00022 -0.00001 0.00020 1.91067 A9 1.91040 0.00001 0.00022 0.00000 0.00022 1.91062 A10 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A11 2.16776 0.00000 -0.00001 0.00003 0.00002 2.16778 A12 1.51255 0.00001 0.00015 -0.00008 0.00007 1.51262 A13 1.92549 0.00000 -0.00001 0.00000 -0.00001 1.92548 A14 1.92579 -0.00001 -0.00029 0.00000 -0.00029 1.92550 D1 -1.94561 -0.00001 -0.00007 0.00012 0.00006 -1.94555 D2 -0.01795 0.00000 0.00001 0.00012 0.00013 -0.01782 D3 1.89266 0.00001 0.00032 0.00011 0.00043 1.89309 D4 -1.89287 0.00000 -0.00008 -0.00011 -0.00018 -1.89305 D5 0.01795 0.00000 -0.00002 -0.00012 -0.00014 0.01782 D6 1.94599 0.00000 -0.00027 -0.00016 -0.00042 1.94557 D7 0.01795 0.00000 -0.00001 -0.00012 -0.00013 0.01782 D8 1.94607 -0.00001 -0.00030 -0.00017 -0.00047 1.94561 D9 -1.89317 0.00001 0.00003 -0.00005 -0.00002 -1.89319 D10 1.89265 0.00001 0.00030 0.00010 0.00040 1.89304 D11 -0.01795 0.00000 0.00001 0.00012 0.00013 -0.01782 D12 -1.94569 0.00000 -0.00001 0.00015 0.00014 -1.94554 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.001496 0.000060 NO RMS Displacement 0.000458 0.000040 NO Predicted change in Energy=-1.837433D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.600225 -1.526431 2.086236 2 17 0 -0.902739 -0.363710 -0.349137 3 35 0 -1.017246 2.676449 -2.839986 4 17 0 -3.789767 1.390484 -0.366320 5 35 0 -4.016135 -2.249403 -1.835818 6 17 0 -0.753570 3.149445 1.132876 7 31 0 -1.427197 2.023117 -0.643277 8 31 0 -3.261576 -0.989791 -0.029050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815677 0.000000 3 Br 6.971632 3.931922 0.000000 4 Cl 3.815672 3.378228 3.931870 0.000000 5 Br 4.009761 3.931831 5.853691 3.931850 0.000000 6 Cl 5.556631 3.815871 4.009599 3.815759 6.971731 7 Ga 4.977106 2.461406 2.328182 2.461436 5.136067 8 Ga 2.208416 2.461412 5.136117 2.461391 2.328174 6 7 8 6 Cl 0.000000 7 Ga 2.208417 0.000000 8 Ga 4.977292 3.580480 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.778207 -2.354245 0.000000 2 17 0 -0.000064 -0.357213 -1.689134 3 35 0 2.926840 1.652759 0.000024 4 17 0 -0.000022 -0.357247 1.689094 5 35 0 -2.926851 1.652759 0.000014 6 17 0 2.778424 -2.354092 0.000050 7 31 0 1.790210 -0.379114 -0.000065 8 31 0 -1.790270 -0.379130 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4830601 0.1994947 0.1589033 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4248042974 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978746 A.U. after 8 cycles NFock= 8 Conv=0.39D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000105 -0.000000344 0.000000113 2 17 0.000004829 0.000002024 0.000001848 3 35 -0.000000030 -0.000002358 0.000000139 4 17 -0.000000535 0.000002715 0.000001492 5 35 -0.000000431 -0.000000542 0.000000862 6 17 -0.000000339 -0.000003754 0.000002385 7 31 -0.000002224 0.000002709 -0.000004866 8 31 -0.000001164 -0.000000450 -0.000001973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000002131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007244 RMS 0.000002445 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -3.64D-08 DEPred=-1.84D-08 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.44D-03 DXMaxT set to 1.04D+00 ITU= 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.01721 0.05358 0.05658 0.06750 Eigenvalues --- 0.07704 0.09348 0.10861 0.11164 0.11482 Eigenvalues --- 0.11688 0.12412 0.12640 0.12686 0.12688 Eigenvalues --- 0.12848 0.17236 0.20069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.69325479D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.23349 -0.31354 0.09883 -0.01439 -0.00440 Iteration 1 RMS(Cart)= 0.00009914 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17330 0.00000 -0.00001 0.00001 0.00000 4.17330 R2 4.65138 0.00000 -0.00002 0.00001 -0.00002 4.65137 R3 4.65139 0.00000 0.00004 0.00000 0.00004 4.65144 R4 4.39963 0.00000 0.00001 -0.00001 0.00000 4.39962 R5 4.65144 0.00000 -0.00007 0.00003 -0.00004 4.65140 R6 4.65136 0.00000 0.00006 -0.00001 0.00005 4.65140 R7 4.39961 0.00000 -0.00001 0.00001 0.00000 4.39961 R8 4.17330 0.00000 0.00001 -0.00001 0.00000 4.17330 A1 1.62883 0.00000 -0.00003 0.00000 -0.00002 1.62880 A2 1.62882 0.00000 -0.00002 0.00000 -0.00002 1.62880 A3 1.92554 0.00000 -0.00003 0.00000 -0.00004 1.92550 A4 1.51260 0.00000 0.00004 0.00000 0.00004 1.51264 A5 1.91077 -0.00001 -0.00004 -0.00003 -0.00007 1.91070 A6 1.92548 0.00000 0.00001 0.00000 0.00002 1.92550 A7 2.16762 0.00001 0.00001 0.00004 0.00005 2.16767 A8 1.91067 0.00000 0.00001 -0.00001 0.00000 1.91066 A9 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A10 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A11 2.16778 0.00000 -0.00001 0.00000 -0.00001 2.16777 A12 1.51262 0.00000 0.00000 0.00000 0.00001 1.51262 A13 1.92548 0.00000 0.00001 0.00000 0.00001 1.92548 A14 1.92550 0.00000 -0.00001 0.00000 -0.00001 1.92550 D1 -1.94555 0.00000 0.00007 -0.00001 0.00006 -1.94549 D2 -0.01782 0.00000 0.00009 -0.00001 0.00009 -0.01773 D3 1.89309 0.00000 0.00012 -0.00003 0.00009 1.89319 D4 -1.89305 0.00000 -0.00010 0.00001 -0.00009 -1.89314 D5 0.01782 0.00000 -0.00009 0.00001 -0.00009 0.01773 D6 1.94557 0.00000 -0.00010 0.00001 -0.00009 1.94548 D7 0.01782 0.00000 -0.00009 0.00001 -0.00009 0.01773 D8 1.94561 0.00000 -0.00011 0.00000 -0.00011 1.94550 D9 -1.89319 0.00001 -0.00007 0.00004 -0.00003 -1.89322 D10 1.89304 0.00000 0.00011 -0.00001 0.00009 1.89314 D11 -0.01782 0.00000 0.00009 -0.00001 0.00009 -0.01773 D12 -1.94554 0.00000 0.00008 -0.00001 0.00007 -1.94547 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000292 0.000060 NO RMS Displacement 0.000099 0.000040 NO Predicted change in Energy=-8.789703D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.600273 -1.526522 2.086201 2 17 0 -0.902696 -0.363651 -0.349038 3 35 0 -1.017305 2.676295 -2.840045 4 17 0 -3.789786 1.390534 -0.366223 5 35 0 -4.016072 -2.249307 -1.835886 6 17 0 -0.753524 3.149450 1.132844 7 31 0 -1.427241 2.023134 -0.643283 8 31 0 -3.261558 -0.989773 -0.029045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815702 0.000000 3 Br 6.971606 3.931860 0.000000 4 Cl 3.815693 3.378276 3.931873 0.000000 5 Br 4.009747 3.931860 5.853417 3.931864 0.000000 6 Cl 5.556760 3.815771 4.009651 3.815740 6.971667 7 Ga 4.977169 2.461396 2.328181 2.461415 5.135961 8 Ga 2.208415 2.461434 5.135995 2.461417 2.328173 6 7 8 6 Cl 0.000000 7 Ga 2.208418 0.000000 8 Ga 4.977287 3.580449 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.778315 -2.354188 -0.000017 2 17 0 -0.000007 -0.357330 -1.689142 3 35 0 2.926701 1.652815 0.000005 4 17 0 -0.000012 -0.357364 1.689135 5 35 0 -2.926715 1.652812 0.000008 6 17 0 2.778444 -2.354094 0.000015 7 31 0 1.790202 -0.379129 -0.000015 8 31 0 -1.790247 -0.379140 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4830454 0.1995029 0.1589075 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4245057277 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978746 A.U. after 6 cycles NFock= 6 Conv=0.85D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000063 0.000000012 0.000000218 2 17 -0.000000142 -0.000000650 0.000001738 3 35 -0.000000460 -0.000000881 0.000000142 4 17 -0.000000081 -0.000000205 0.000001188 5 35 -0.000000297 -0.000000416 0.000000361 6 17 -0.000000754 -0.000001968 0.000001513 7 31 0.000000827 0.000003147 -0.000003591 8 31 0.000000843 0.000000960 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003537 RMS 0.000001196 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.28D-09 DEPred=-8.79D-10 R= 1.46D+00 Trust test= 1.46D+00 RLast= 3.19D-04 DXMaxT set to 1.04D+00 ITU= 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.01664 0.04926 0.05469 0.06745 Eigenvalues --- 0.07533 0.08395 0.10790 0.11136 0.11569 Eigenvalues --- 0.11697 0.12319 0.12428 0.12672 0.12777 Eigenvalues --- 0.12819 0.14307 0.19698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.51720300D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.03569 -1.23337 0.26831 -0.09409 0.02346 Iteration 1 RMS(Cart)= 0.00004054 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17330 0.00000 0.00001 0.00000 0.00000 4.17330 R2 4.65137 0.00000 0.00000 0.00002 0.00002 4.65138 R3 4.65144 0.00000 0.00000 -0.00001 -0.00001 4.65143 R4 4.39962 0.00000 -0.00001 0.00000 -0.00001 4.39962 R5 4.65140 0.00000 0.00002 -0.00003 -0.00001 4.65139 R6 4.65140 0.00000 0.00000 0.00000 0.00000 4.65141 R7 4.39961 0.00000 0.00001 -0.00001 0.00000 4.39961 R8 4.17330 0.00000 0.00000 0.00000 0.00000 4.17330 A1 1.62880 0.00000 0.00000 0.00000 -0.00001 1.62880 A2 1.62880 0.00000 -0.00001 0.00000 0.00000 1.62880 A3 1.92550 0.00000 -0.00001 0.00000 0.00000 1.92550 A4 1.51264 0.00000 0.00000 0.00000 0.00000 1.51264 A5 1.91070 0.00000 -0.00004 -0.00001 -0.00005 1.91064 A6 1.92550 0.00000 0.00001 0.00000 0.00001 1.92551 A7 2.16767 0.00000 0.00004 0.00001 0.00005 2.16772 A8 1.91066 0.00000 -0.00001 -0.00001 -0.00002 1.91064 A9 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A10 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91062 A11 2.16777 0.00000 0.00000 0.00000 -0.00001 2.16776 A12 1.51262 0.00000 0.00001 0.00000 0.00001 1.51263 A13 1.92548 0.00000 0.00001 0.00001 0.00001 1.92550 A14 1.92550 0.00000 0.00000 0.00000 0.00001 1.92550 D1 -1.94549 0.00000 0.00002 -0.00004 -0.00001 -1.94551 D2 -0.01773 0.00000 0.00003 -0.00004 0.00000 -0.01773 D3 1.89319 0.00000 0.00002 -0.00005 -0.00003 1.89316 D4 -1.89314 0.00000 -0.00003 0.00004 0.00001 -1.89313 D5 0.01773 0.00000 -0.00003 0.00004 0.00000 0.01773 D6 1.94548 0.00000 -0.00003 0.00004 0.00001 1.94550 D7 0.01773 0.00000 -0.00003 0.00004 0.00000 0.01773 D8 1.94550 0.00000 -0.00004 0.00004 0.00000 1.94550 D9 -1.89322 0.00000 0.00001 0.00005 0.00006 -1.89316 D10 1.89314 0.00000 0.00003 -0.00004 -0.00001 1.89313 D11 -0.01773 0.00000 0.00003 -0.00004 0.00000 -0.01773 D12 -1.94547 0.00000 0.00003 -0.00004 -0.00002 -1.94549 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000153 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-1.943374D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.600248 -1.526482 2.086204 2 17 0 -0.902690 -0.363639 -0.349050 3 35 0 -1.017293 2.676304 -2.840060 4 17 0 -3.789791 1.390543 -0.366244 5 35 0 -4.016080 -2.249328 -1.835860 6 17 0 -0.753554 3.149369 1.132891 7 31 0 -1.427252 2.023151 -0.643305 8 31 0 -3.261547 -0.989759 -0.029052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815690 0.000000 3 Br 6.971595 3.931859 0.000000 4 Cl 3.815686 3.378284 3.931881 0.000000 5 Br 4.009739 3.931873 5.853459 3.931875 0.000000 6 Cl 5.556623 3.815707 4.009700 3.815706 6.971620 7 Ga 4.977151 2.461406 2.328177 2.461412 5.135981 8 Ga 2.208416 2.461429 5.135996 2.461419 2.328172 6 7 8 6 Cl 0.000000 7 Ga 2.208418 0.000000 8 Ga 4.977201 3.580444 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.778285 -2.354183 -0.000016 2 17 0 0.000005 -0.357323 -1.689140 3 35 0 2.926726 1.652809 -0.000002 4 17 0 -0.000006 -0.357344 1.689144 5 35 0 -2.926733 1.652807 0.000002 6 17 0 2.778338 -2.354144 0.000000 7 31 0 1.790211 -0.379121 0.000003 8 31 0 -1.790232 -0.379126 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4830436 0.1995035 0.1589077 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4261603056 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978746 A.U. after 6 cycles NFock= 6 Conv=0.27D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4421. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000062 -0.000000001 0.000000159 2 17 -0.000000854 -0.000000710 0.000000783 3 35 -0.000000377 -0.000000150 0.000000027 4 17 -0.000000256 -0.000000255 0.000000430 5 35 -0.000000224 -0.000000218 0.000000072 6 17 -0.000000495 -0.000000639 0.000000574 7 31 0.000001137 0.000001350 -0.000001415 8 31 0.000001132 0.000000623 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001415 RMS 0.000000665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001308 RMS 0.000000510 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -4.63D-10 DEPred=-1.94D-10 R= 2.38D+00 Trust test= 2.38D+00 RLast= 1.11D-04 DXMaxT set to 1.04D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.01655 0.04118 0.05214 0.05922 Eigenvalues --- 0.07304 0.07844 0.10051 0.11024 0.11230 Eigenvalues --- 0.11688 0.11871 0.12415 0.12665 0.12786 Eigenvalues --- 0.12884 0.13333 0.19755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.86633599D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.91354 -1.26433 0.36469 -0.01520 0.00130 Iteration 1 RMS(Cart)= 0.00005522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17330 0.00000 0.00000 0.00000 0.00000 4.17330 R2 4.65138 0.00000 0.00002 0.00000 0.00002 4.65140 R3 4.65143 0.00000 -0.00002 0.00000 -0.00002 4.65141 R4 4.39962 0.00000 -0.00001 0.00000 -0.00001 4.39961 R5 4.65139 0.00000 0.00000 0.00001 0.00001 4.65140 R6 4.65141 0.00000 -0.00001 0.00000 -0.00001 4.65140 R7 4.39961 0.00000 0.00000 0.00000 0.00000 4.39961 R8 4.17330 0.00000 0.00000 0.00000 0.00000 4.17330 A1 1.62880 0.00000 0.00000 0.00000 0.00000 1.62880 A2 1.62880 0.00000 0.00000 0.00000 0.00000 1.62880 A3 1.92550 0.00000 0.00001 0.00000 0.00001 1.92551 A4 1.51264 0.00000 -0.00001 0.00000 -0.00001 1.51264 A5 1.91064 0.00000 -0.00003 0.00000 -0.00003 1.91062 A6 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A7 2.16772 0.00000 0.00003 0.00000 0.00003 2.16775 A8 1.91064 0.00000 -0.00002 0.00000 -0.00002 1.91062 A9 1.91062 0.00000 -0.00001 0.00000 0.00000 1.91061 A10 1.91062 0.00000 -0.00001 0.00000 -0.00001 1.91062 A11 2.16776 0.00000 0.00000 0.00000 -0.00001 2.16776 A12 1.51263 0.00000 0.00000 0.00000 0.00001 1.51264 A13 1.92550 0.00000 0.00001 0.00000 0.00001 1.92551 A14 1.92550 0.00000 0.00001 0.00000 0.00001 1.92551 D1 -1.94551 0.00000 -0.00003 0.00000 -0.00003 -1.94554 D2 -0.01773 0.00000 -0.00003 0.00000 -0.00003 -0.01776 D3 1.89316 0.00000 -0.00005 0.00000 -0.00006 1.89310 D4 -1.89313 0.00000 0.00003 0.00000 0.00003 -1.89310 D5 0.01773 0.00000 0.00003 0.00000 0.00003 0.01776 D6 1.94550 0.00000 0.00004 0.00000 0.00004 1.94553 D7 0.01773 0.00000 0.00003 0.00000 0.00003 0.01776 D8 1.94550 0.00000 0.00003 0.00000 0.00004 1.94553 D9 -1.89316 0.00000 0.00006 0.00000 0.00006 -1.89310 D10 1.89313 0.00000 -0.00004 0.00000 -0.00003 1.89310 D11 -0.01773 0.00000 -0.00003 0.00000 -0.00003 -0.01776 D12 -1.94549 0.00000 -0.00004 0.00000 -0.00004 -1.94553 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000144 0.000060 NO RMS Displacement 0.000055 0.000040 NO Predicted change in Energy=-8.789969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.600213 -1.526418 2.086217 2 17 0 -0.902693 -0.363646 -0.349091 3 35 0 -1.017268 2.676357 -2.840056 4 17 0 -3.789792 1.390539 -0.366293 5 35 0 -4.016107 -2.249373 -1.835816 6 17 0 -0.753596 3.149293 1.132945 7 31 0 -1.427248 2.023160 -0.643322 8 31 0 -3.261538 -0.989752 -0.029059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815676 0.000000 3 Br 6.971592 3.931876 0.000000 4 Cl 3.815677 3.378284 3.931885 0.000000 5 Br 4.009735 3.931878 5.853576 3.931880 0.000000 6 Cl 5.556459 3.815679 4.009730 3.815680 6.971594 7 Ga 4.977114 2.461417 2.328173 2.461416 5.136027 8 Ga 2.208418 2.461418 5.136030 2.461415 2.328173 6 7 8 6 Cl 0.000000 7 Ga 2.208417 0.000000 8 Ga 4.977120 3.580444 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.778227 -2.354195 -0.000006 2 17 0 0.000000 -0.357282 -1.689141 3 35 0 2.926788 1.652786 -0.000002 4 17 0 -0.000003 -0.357288 1.689143 5 35 0 -2.926788 1.652787 0.000000 6 17 0 2.778232 -2.354190 -0.000002 7 31 0 1.790221 -0.379110 0.000003 8 31 0 -1.790223 -0.379111 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4830461 0.1995018 0.1589069 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 445.4276024077 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.92D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95978746 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1480 LenP2D= 4423. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000094 -0.000000047 -0.000000045 2 17 -0.000000160 0.000000055 0.000000033 3 35 -0.000000107 0.000000046 -0.000000018 4 17 -0.000000067 0.000000172 -0.000000053 5 35 -0.000000077 -0.000000017 0.000000065 6 17 -0.000000073 0.000000024 0.000000039 7 31 0.000000246 -0.000000161 -0.000000026 8 31 0.000000331 -0.000000073 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000331 RMS 0.000000114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000100 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -1.26D-10 DEPred=-8.79D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.46D-04 DXMaxT set to 1.04D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.01673 0.03892 0.05277 0.05968 Eigenvalues --- 0.07002 0.07665 0.09259 0.10899 0.11245 Eigenvalues --- 0.11684 0.11710 0.12410 0.12656 0.12746 Eigenvalues --- 0.12852 0.13179 0.19758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.51946993D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.40049 -0.72348 0.42166 -0.10029 0.00162 Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17330 0.00000 0.00000 0.00000 0.00000 4.17330 R2 4.65140 0.00000 0.00000 0.00000 0.00000 4.65140 R3 4.65141 0.00000 0.00000 0.00000 0.00000 4.65140 R4 4.39961 0.00000 0.00000 0.00000 0.00000 4.39961 R5 4.65140 0.00000 0.00000 0.00000 0.00000 4.65140 R6 4.65140 0.00000 0.00000 0.00000 0.00000 4.65140 R7 4.39961 0.00000 0.00000 0.00000 0.00000 4.39961 R8 4.17330 0.00000 0.00000 0.00000 0.00000 4.17330 A1 1.62880 0.00000 0.00000 0.00000 0.00000 1.62880 A2 1.62880 0.00000 0.00000 0.00000 0.00000 1.62880 A3 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A4 1.51264 0.00000 0.00000 0.00000 0.00000 1.51264 A5 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A6 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A7 2.16775 0.00000 0.00000 0.00000 0.00000 2.16775 A8 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A9 1.91061 0.00000 0.00000 0.00000 0.00000 1.91062 A10 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A11 2.16776 0.00000 0.00000 0.00000 0.00000 2.16775 A12 1.51264 0.00000 0.00000 0.00000 0.00000 1.51264 A13 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 A14 1.92551 0.00000 0.00000 0.00000 0.00000 1.92551 D1 -1.94554 0.00000 0.00000 0.00000 0.00000 -1.94554 D2 -0.01776 0.00000 0.00000 0.00000 0.00000 -0.01777 D3 1.89310 0.00000 0.00000 0.00000 0.00000 1.89310 D4 -1.89310 0.00000 0.00000 0.00000 0.00000 -1.89310 D5 0.01776 0.00000 0.00000 0.00000 0.00000 0.01777 D6 1.94553 0.00000 0.00000 0.00000 0.00000 1.94554 D7 0.01776 0.00000 0.00000 0.00000 0.00000 0.01777 D8 1.94553 0.00000 0.00000 0.00000 0.00000 1.94553 D9 -1.89310 0.00000 0.00000 0.00000 0.00000 -1.89310 D10 1.89310 0.00000 0.00000 0.00000 0.00000 1.89309 D11 -0.01776 0.00000 0.00000 0.00000 0.00000 -0.01777 D12 -1.94553 0.00000 0.00000 0.00000 0.00000 -1.94553 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.256420D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.2084 -DE/DX = 0.0 ! ! R2 R(2,7) 2.4614 -DE/DX = 0.0 ! ! R3 R(2,8) 2.4614 -DE/DX = 0.0 ! ! R4 R(3,7) 2.3282 -DE/DX = 0.0 ! ! R5 R(4,7) 2.4614 -DE/DX = 0.0 ! ! R6 R(4,8) 2.4614 -DE/DX = 0.0 ! ! R7 R(5,8) 2.3282 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2084 -DE/DX = 0.0 ! ! A1 A(7,2,8) 93.3233 -DE/DX = 0.0 ! ! A2 A(7,4,8) 93.3234 -DE/DX = 0.0 ! ! A3 A(2,7,3) 110.3234 -DE/DX = 0.0 ! ! A4 A(2,7,4) 86.6677 -DE/DX = 0.0 ! ! A5 A(2,7,6) 109.4703 -DE/DX = 0.0 ! ! A6 A(3,7,4) 110.3238 -DE/DX = 0.0 ! ! A7 A(3,7,6) 124.203 -DE/DX = 0.0 ! ! A8 A(4,7,6) 109.4704 -DE/DX = 0.0 ! ! A9 A(1,8,2) 109.4701 -DE/DX = 0.0 ! ! A10 A(1,8,4) 109.4703 -DE/DX = 0.0 ! ! A11 A(1,8,5) 124.2033 -DE/DX = 0.0 ! ! A12 A(2,8,4) 86.6677 -DE/DX = 0.0 ! ! A13 A(2,8,5) 110.3234 -DE/DX = 0.0 ! ! A14 A(4,8,5) 110.3236 -DE/DX = 0.0 ! ! D1 D(8,2,7,3) -111.4711 -DE/DX = 0.0 ! ! D2 D(8,2,7,4) -1.0178 -DE/DX = 0.0 ! ! D3 D(8,2,7,6) 108.4666 -DE/DX = 0.0 ! ! D4 D(7,2,8,1) -108.4665 -DE/DX = 0.0 ! ! D5 D(7,2,8,4) 1.0178 -DE/DX = 0.0 ! ! D6 D(7,2,8,5) 111.4709 -DE/DX = 0.0 ! ! D7 D(8,4,7,2) 1.0178 -DE/DX = 0.0 ! ! D8 D(8,4,7,3) 111.4707 -DE/DX = 0.0 ! ! D9 D(8,4,7,6) -108.4666 -DE/DX = 0.0 ! ! D10 D(7,4,8,1) 108.4664 -DE/DX = 0.0 ! ! D11 D(7,4,8,2) -1.0178 -DE/DX = 0.0 ! ! D12 D(7,4,8,5) -111.4707 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.600213 -1.526418 2.086217 2 17 0 -0.902693 -0.363646 -0.349091 3 35 0 -1.017268 2.676357 -2.840056 4 17 0 -3.789792 1.390539 -0.366293 5 35 0 -4.016107 -2.249373 -1.835816 6 17 0 -0.753596 3.149293 1.132945 7 31 0 -1.427248 2.023160 -0.643322 8 31 0 -3.261538 -0.989752 -0.029059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.815676 0.000000 3 Br 6.971592 3.931876 0.000000 4 Cl 3.815677 3.378284 3.931885 0.000000 5 Br 4.009735 3.931878 5.853576 3.931880 0.000000 6 Cl 5.556459 3.815679 4.009730 3.815680 6.971594 7 Ga 4.977114 2.461417 2.328173 2.461416 5.136027 8 Ga 2.208418 2.461418 5.136030 2.461415 2.328173 6 7 8 6 Cl 0.000000 7 Ga 2.208417 0.000000 8 Ga 4.977120 3.580444 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.778227 -2.354195 -0.000006 2 17 0 0.000000 -0.357282 -1.689141 3 35 0 2.926788 1.652786 -0.000002 4 17 0 -0.000003 -0.357288 1.689143 5 35 0 -2.926788 1.652787 0.000000 6 17 0 2.778232 -2.354190 -0.000002 7 31 0 1.790221 -0.379110 0.000003 8 31 0 -1.790223 -0.379111 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4830461 0.1995018 0.1589069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63160-101.63160-101.59294-101.59294 -9.52952 Alpha occ. eigenvalues -- -9.52949 -9.49049 -9.49048 -7.28793 -7.28793 Alpha occ. eigenvalues -- -7.28595 -7.28594 -7.28134 -7.28134 -7.25177 Alpha occ. eigenvalues -- -7.25177 -7.24326 -7.24326 -7.24306 -7.24306 Alpha occ. eigenvalues -- -0.89622 -0.87416 -0.84706 -0.84444 -0.83183 Alpha occ. eigenvalues -- -0.83140 -0.52706 -0.50748 -0.44287 -0.43231 Alpha occ. eigenvalues -- -0.42298 -0.41117 -0.40035 -0.39168 -0.38448 Alpha occ. eigenvalues -- -0.37472 -0.35631 -0.35191 -0.35098 -0.35010 Alpha occ. eigenvalues -- -0.33535 -0.33459 -0.33299 -0.33264 Alpha virt. eigenvalues -- -0.14522 -0.13162 -0.06332 -0.00672 -0.00639 Alpha virt. eigenvalues -- -0.00601 0.01078 0.02079 0.04632 0.04865 Alpha virt. eigenvalues -- 0.05611 0.06120 0.06499 0.07176 0.20126 Alpha virt. eigenvalues -- 0.21093 0.21162 0.22212 0.25529 0.28851 Alpha virt. eigenvalues -- 0.43710 0.45093 0.45977 0.46161 0.47518 Alpha virt. eigenvalues -- 0.49216 0.60058 0.62603 0.63511 0.66461 Alpha virt. eigenvalues -- 0.68707 0.68938 0.69739 0.71748 0.75281 Alpha virt. eigenvalues -- 0.76621 0.77718 0.79759 0.81210 0.86706 Alpha virt. eigenvalues -- 0.90796 0.97592 5.70112 5.89682 5.90044 Alpha virt. eigenvalues -- 5.91978 5.94942 5.95524 5.95559 5.96036 Alpha virt. eigenvalues -- 5.98027 5.98976 6.01434 6.01561 6.26801 Alpha virt. eigenvalues -- 6.83227 8.61878 8.69791 8.73283 8.79187 Alpha virt. eigenvalues -- 11.01494 18.67732 218.27298 218.29975 218.38229 Alpha virt. eigenvalues -- 218.46069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.941853 -0.010831 -0.000027 -0.010831 -0.013243 -0.000001 2 Cl -0.010831 17.102296 -0.011776 -0.034373 -0.011776 -0.010831 3 Br -0.000027 -0.011776 6.916978 -0.011776 0.001948 -0.013243 4 Cl -0.010831 -0.034373 -0.011776 17.102295 -0.011776 -0.010831 5 Br -0.013243 -0.011776 0.001948 -0.011776 6.916978 -0.000027 6 Cl -0.000001 -0.010831 -0.013243 -0.010831 -0.000027 16.941853 7 Ga -0.002654 0.131487 0.294842 0.131486 -0.005142 0.332870 8 Ga 0.332870 0.131486 -0.005142 0.131486 0.294842 -0.002654 7 8 1 Cl -0.002654 0.332870 2 Cl 0.131487 0.131486 3 Br 0.294842 -0.005142 4 Cl 0.131486 0.131486 5 Br -0.005142 0.294842 6 Cl 0.332870 -0.002654 7 Ga 1.486086 -0.063591 8 Ga -0.063591 1.486086 Mulliken charges: 1 1 Cl -0.237135 2 Cl -0.285680 3 Br -0.171803 4 Cl -0.285679 5 Br -0.171802 6 Cl -0.237135 7 Ga 0.694617 8 Ga 0.694617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.237135 2 Cl -0.285680 3 Br -0.171803 4 Cl -0.285679 5 Br -0.171802 6 Cl -0.237135 7 Ga 0.694617 8 Ga 0.694617 Electronic spatial extent (au): = 2855.4286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.9386 Z= 0.0000 Tot= 0.9386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.5922 YY= -114.6383 ZZ= -105.7915 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9182 YY= -3.9643 ZZ= 4.8825 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= 103.6216 ZZZ= 0.0002 XYY= 0.0000 XXY= 41.3593 XXZ= 0.0002 XZZ= 0.0000 YZZ= 27.3674 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3425.2011 YYYY= -1539.8836 ZZZZ= -590.5809 XXXY= 0.0002 XXXZ= -0.0002 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= -0.0002 XXYY= -858.1735 XXZZ= -632.9504 YYZZ= -356.5837 XXYZ= -0.0003 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 4.454276024077D+02 E-N=-5.324477375833D+03 KE= 1.845924502097D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\SDD\Br2Cl4Ga2\SCAN-USER-1\30-Jan-2014 \0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 \\Title Card Required\\0,1\Cl,-3.6002132361,-1.5264180255,2.0862174541 \Cl,-0.9026933158,-0.3636461954,-0.3490913522\Br,-1.0172681765,2.67635 70308,-2.8400561665\Cl,-3.7897917871,1.3905393037,-0.3662934025\Br,-4. 0161074371,-2.2493733518,-1.8358158333\Cl,-0.7535959832,3.1492931675,1 .1329451596\Ga,-1.427247541,2.0231598512,-0.643322018\Ga,-3.2615380931 ,-0.9897517305,-0.0290594513\\Version=ES64L-G09RevD.01\State=1-A\HF=-1 871.9597875\RMSD=3.666e-10\RMSF=1.142e-07\Dipole=-0.0313303,-0.0551073 ,-0.3638035\Quadrupole=2.4508265,0.4297225,-2.8805489,-1.9424498,-0.17 04303,-0.34434\PG=C01 [X(Br2Cl4Ga2)]\\@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 10 minutes 48.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 16:49:08 2014.