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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Oct-2012 ****************************************** ------------------------------------------------------------- # opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- NEWisomer4 ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 2.10099 2.51936 0.76035 Cl 4.27848 1.83508 1.02599 Cl 1.62709 0.62843 -0.45576 Al 3.8442 0.03595 -0.33576 Cl 4.73995 0.36163 -2.20273 Br 4.08181 -1.8717 0.79254 Cl 1.02325 2.48156 2.72368 Br 2.0535 4.41291 -0.69714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2979 estimate D2E/DX2 ! ! R2 R(1,3) 2.2976 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.2978 estimate D2E/DX2 ! ! R6 R(3,4) 2.298 estimate D2E/DX2 ! ! R7 R(4,5) 2.0962 estimate D2E/DX2 ! ! R8 R(4,6) 2.2291 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.6623 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.4616 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.9811 estimate D2E/DX2 ! ! A4 A(3,1,7) 110.5357 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.9757 estimate D2E/DX2 ! ! A6 A(7,1,8) 122.569 estimate D2E/DX2 ! ! A7 A(1,2,4) 89.1724 estimate D2E/DX2 ! ! A8 A(1,3,4) 89.1723 estimate D2E/DX2 ! ! A9 A(2,4,3) 90.6544 estimate D2E/DX2 ! ! A10 A(2,4,5) 108.9907 estimate D2E/DX2 ! ! A11 A(2,4,6) 110.4849 estimate D2E/DX2 ! ! A12 A(3,4,5) 109.0085 estimate D2E/DX2 ! ! A13 A(3,4,6) 110.4824 estimate D2E/DX2 ! ! A14 A(5,4,6) 122.5643 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 4.4034 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 116.6598 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -105.9533 estimate D2E/DX2 ! ! D4 D(2,1,3,4) -4.4029 estimate D2E/DX2 ! ! D5 D(7,1,3,4) -116.5915 estimate D2E/DX2 ! ! D6 D(8,1,3,4) 105.9587 estimate D2E/DX2 ! ! D7 D(1,2,4,3) -4.4026 estimate D2E/DX2 ! ! D8 D(1,2,4,5) 105.9875 estimate D2E/DX2 ! ! D9 D(1,2,4,6) -116.6021 estimate D2E/DX2 ! ! D10 D(1,3,4,2) 4.4031 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -105.9705 estimate D2E/DX2 ! ! D12 D(1,3,4,6) 116.6049 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.100988 2.519357 0.760354 2 17 0 4.278478 1.835082 1.025991 3 17 0 1.627094 0.628426 -0.455758 4 13 0 3.844199 0.035949 -0.335760 5 17 0 4.739951 0.361633 -2.202731 6 35 0 4.081810 -1.871704 0.792544 7 17 0 1.023246 2.481558 2.723679 8 35 0 2.053499 4.412915 -0.697139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297881 0.000000 3 Cl 2.297634 3.268247 0.000000 4 Al 3.226076 2.297791 2.298039 0.000000 5 Cl 4.516611 3.578918 3.579521 2.096192 0.000000 6 Br 4.817272 3.719333 3.719481 2.229051 3.793760 7 Cl 2.240000 3.727815 3.729283 4.826898 6.525143 8 Br 2.390000 3.816403 3.816076 4.742893 5.088882 6 7 8 6 Br 0.000000 7 Cl 5.659946 0.000000 8 Br 6.769759 4.061225 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5912418 0.2277179 0.1871373 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 815.3415607555 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4205. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40713133 A.U. after 12 cycles Convg = 0.8760D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59720-101.59714-101.53811-101.53460 -56.18136 Alpha occ. eigenvalues -- -56.16411 -9.53282 -9.53274 -9.47182 -9.46598 Alpha occ. eigenvalues -- -7.29082 -7.29076 -7.28996 -7.28991 -7.28643 Alpha occ. eigenvalues -- -7.28637 -7.23145 -7.22678 -7.22658 -7.22626 Alpha occ. eigenvalues -- -7.22088 -7.22073 -4.26477 -4.25295 -2.81912 Alpha occ. eigenvalues -- -2.81817 -2.81613 -2.80684 -2.80618 -2.80438 Alpha occ. eigenvalues -- -0.91506 -0.89277 -0.83734 -0.82010 -0.78926 Alpha occ. eigenvalues -- -0.76932 -0.51396 -0.51289 -0.46755 -0.43615 Alpha occ. eigenvalues -- -0.42677 -0.41823 -0.40504 -0.40380 -0.38896 Alpha occ. eigenvalues -- -0.36850 -0.35426 -0.35333 -0.34036 -0.33986 Alpha occ. eigenvalues -- -0.33081 -0.32599 -0.31584 -0.31378 Alpha virt. eigenvalues -- -0.08478 -0.05244 -0.03844 0.00302 0.01438 Alpha virt. eigenvalues -- 0.02031 0.02178 0.04586 0.08267 0.11286 Alpha virt. eigenvalues -- 0.13157 0.14439 0.14652 0.16478 0.17806 Alpha virt. eigenvalues -- 0.19233 0.27468 0.32362 0.32859 0.33331 Alpha virt. eigenvalues -- 0.34009 0.35502 0.37399 0.37530 0.37689 Alpha virt. eigenvalues -- 0.41975 0.44249 0.44271 0.47481 0.48274 Alpha virt. eigenvalues -- 0.49483 0.51932 0.52567 0.52867 0.53171 Alpha virt. eigenvalues -- 0.53407 0.55059 0.55144 0.58403 0.58453 Alpha virt. eigenvalues -- 0.61608 0.62009 0.62603 0.64000 0.65156 Alpha virt. eigenvalues -- 0.66482 0.69089 0.74244 0.79475 0.80354 Alpha virt. eigenvalues -- 0.81313 0.84066 0.84560 0.85445 0.85488 Alpha virt. eigenvalues -- 0.86279 0.86679 0.89078 0.92390 0.94409 Alpha virt. eigenvalues -- 0.95085 0.97362 1.04329 1.06084 1.08798 Alpha virt. eigenvalues -- 1.13931 1.18331 1.25520 19.22592 19.40480 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.283634 0.199601 0.199710 -0.045639 -0.004519 -0.001673 2 Cl 0.199601 16.870911 -0.047960 0.197419 -0.019278 -0.019110 3 Cl 0.199710 -0.047960 16.870873 0.197286 -0.019250 -0.019103 4 Al -0.045639 0.197419 0.197286 11.298887 0.420753 0.465118 5 Cl -0.004519 -0.019278 -0.019250 0.420753 16.824661 -0.017330 6 Br -0.001673 -0.019110 -0.019103 0.465118 -0.017330 6.711623 7 Cl 0.370749 -0.014395 -0.014344 -0.004699 -0.000002 0.000003 8 Br 0.407111 -0.016744 -0.016759 -0.002212 -0.000027 -0.000003 7 8 1 Al 0.370749 0.407111 2 Cl -0.014395 -0.016744 3 Cl -0.014344 -0.016759 4 Al -0.004699 -0.002212 5 Cl -0.000002 -0.000027 6 Br 0.000003 -0.000003 7 Cl 16.935179 -0.011485 8 Br -0.011485 6.837800 Mulliken atomic charges: 1 1 Al 0.591027 2 Cl -0.150444 3 Cl -0.150452 4 Al 0.473088 5 Cl -0.185008 6 Br -0.119525 7 Cl -0.261006 8 Br -0.197681 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.591027 2 Cl -0.150444 3 Cl -0.150452 4 Al 0.473088 5 Cl -0.185008 6 Br -0.119525 7 Cl -0.261006 8 Br -0.197681 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6723.6557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3480 Y= -0.7843 Z= 0.0085 Tot= 0.8581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0099 YY= -117.1796 ZZ= -113.9355 XY= 2.8752 XZ= 5.6051 YZ= 1.3668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3651 YY= -4.8046 ZZ= -1.5605 XY= 2.8752 XZ= 5.6051 YZ= 1.3668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -950.6607 YYY= -462.2890 ZZZ= -71.0488 XYY= -332.8846 XXY= -119.2314 XXZ= 9.7778 XZZ= -332.3454 YZZ= -151.3456 YYZ= -18.0775 XYZ= 13.1763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6878.2108 YYYY= -3715.3459 ZZZZ= -1358.4136 XXXY= -678.7497 XXXZ= 205.0152 YYYX= -834.0854 YYYZ= -144.1317 ZZZX= 59.0105 ZZZY= -182.7093 XXYY= -1763.1788 XXZZ= -1418.9304 YYZZ= -826.5684 XXYZ= 2.6438 YYXZ= 50.9594 ZZXY= -266.7517 N-N= 8.153415607555D+02 E-N=-7.213698726626D+03 KE= 2.329705404069D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4205. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014939055 0.015953174 0.013835962 2 17 -0.002703397 0.001604127 0.000957837 3 17 -0.000810330 0.002469863 0.002026178 4 13 0.000244721 0.008958883 -0.007698714 5 17 -0.000164225 -0.000544585 0.000717755 6 35 0.001441597 -0.010694828 0.006100708 7 17 0.017337255 0.000742879 -0.031719915 8 35 -0.000406567 -0.018489514 0.015780190 ------------------------------------------------------------------- Cartesian Forces: Max 0.031719915 RMS 0.010960550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036158879 RMS 0.007836007 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 --- 0.00243 0.08882 0.10109 0.12726 0.13531 Eigenvalues --- 0.13544 0.13688 0.13699 0.14740 0.14781 Eigenvalues --- 0.14935 0.15715 0.16061 0.16820 0.17088 Eigenvalues --- 0.18093 0.25000 0.25553 RFO step: Lambda=-1.41170760D-02 EMin= 2.42771369D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.05075284 RMS(Int)= 0.00373960 Iteration 2 RMS(Cart)= 0.00358288 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00002168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34237 -0.00233 0.00000 -0.01308 -0.01308 4.32929 R2 4.34190 -0.00234 0.00000 -0.01316 -0.01316 4.32874 R3 4.23299 -0.03616 0.00000 -0.18319 -0.18319 4.04980 R4 4.51645 -0.02426 0.00000 -0.22089 -0.22089 4.29556 R5 4.34220 0.00143 0.00000 0.00785 0.00785 4.35004 R6 4.34266 0.00142 0.00000 0.00780 0.00780 4.35046 R7 3.96123 -0.00080 0.00000 -0.00277 -0.00277 3.95846 R8 4.21230 0.01240 0.00000 0.08219 0.08219 4.29448 A1 1.58236 0.00011 0.00000 0.00301 0.00298 1.58534 A2 1.92792 -0.00056 0.00000 -0.00434 -0.00433 1.92359 A3 1.90208 0.00175 0.00000 0.00970 0.00965 1.91173 A4 1.92921 -0.00060 0.00000 -0.00459 -0.00458 1.92464 A5 1.90199 0.00173 0.00000 0.00955 0.00950 1.91149 A6 2.13923 -0.00181 0.00000 -0.00941 -0.00940 2.12983 A7 1.55635 0.00074 0.00000 0.00251 0.00250 1.55885 A8 1.55635 0.00074 0.00000 0.00254 0.00252 1.55888 A9 1.58222 -0.00164 0.00000 -0.00674 -0.00676 1.57546 A10 1.90225 0.00084 0.00000 0.00254 0.00257 1.90481 A11 1.92833 0.00024 0.00000 0.00160 0.00159 1.92991 A12 1.90256 0.00082 0.00000 0.00240 0.00242 1.90498 A13 1.92828 0.00021 0.00000 0.00141 0.00139 1.92968 A14 2.13915 -0.00069 0.00000 -0.00232 -0.00233 2.13683 D1 0.07685 0.00043 0.00000 -0.00839 -0.00840 0.06845 D2 2.03610 -0.00027 0.00000 -0.01283 -0.01284 2.02326 D3 -1.84923 -0.00170 0.00000 -0.02105 -0.02110 -1.87033 D4 -0.07685 -0.00043 0.00000 0.00839 0.00840 -0.06845 D5 -2.03491 0.00023 0.00000 0.01260 0.01261 -2.02230 D6 1.84933 0.00172 0.00000 0.02118 0.02123 1.87056 D7 -0.07684 -0.00036 0.00000 0.00877 0.00873 -0.06811 D8 1.84983 0.00002 0.00000 0.00918 0.00916 1.85899 D9 -2.03509 0.00005 0.00000 0.00974 0.00973 -2.02536 D10 0.07685 0.00036 0.00000 -0.00877 -0.00873 0.06811 D11 -1.84953 -0.00004 0.00000 -0.00931 -0.00929 -1.85882 D12 2.03514 -0.00002 0.00000 -0.00956 -0.00955 2.02559 Item Value Threshold Converged? Maximum Force 0.036159 0.000450 NO RMS Force 0.007836 0.000300 NO Maximum Displacement 0.171998 0.001800 NO RMS Displacement 0.052722 0.001200 NO Predicted change in Energy=-7.679307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.097847 2.536937 0.751997 2 17 0 4.270886 1.860294 1.013814 3 17 0 1.623584 0.655509 -0.465574 4 13 0 3.840480 0.047893 -0.338552 5 17 0 4.744346 0.352601 -2.203507 6 35 0 4.071483 -1.890075 0.825651 7 17 0 1.073296 2.481697 2.633474 8 35 0 2.027345 4.358359 -0.606121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.290959 0.000000 3 Cl 2.290671 3.263174 0.000000 4 Al 3.228220 2.301943 2.302164 0.000000 5 Cl 4.528828 3.584474 3.584874 2.094726 0.000000 6 Br 4.847587 3.760376 3.760248 2.272542 3.828594 7 Cl 2.143062 3.637860 3.638939 4.734305 6.434753 8 Br 2.273111 3.728001 3.727449 4.683926 5.097041 6 7 8 6 Br 0.000000 7 Cl 5.600869 0.000000 8 Br 6.728402 3.863554 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6133274 0.2293359 0.1903285 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 822.4244264982 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41543255 A.U. after 11 cycles Convg = 0.5360D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4231. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006868925 0.000628067 0.011814796 2 17 -0.000056724 -0.000885945 0.000277217 3 17 0.000338430 -0.000702433 0.000503451 4 13 0.000005251 0.000723616 -0.000580470 5 17 0.000076193 -0.000673586 0.000402747 6 35 0.000105062 -0.000179844 -0.000057745 7 17 0.007013757 0.000208674 -0.012746935 8 35 -0.000613044 0.000881451 0.000386940 ------------------------------------------------------------------- Cartesian Forces: Max 0.012746935 RMS 0.004100023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014551980 RMS 0.002585005 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.30D-03 DEPred=-7.68D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0919D-01 Trust test= 1.08D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.10035 0.10691 0.12300 0.13461 Eigenvalues --- 0.13607 0.13637 0.13715 0.13775 0.14752 Eigenvalues --- 0.14773 0.15150 0.15717 0.16081 0.16882 Eigenvalues --- 0.18117 0.24995 0.25551 RFO step: Lambda=-1.17801878D-03 EMin= 2.40115667D-03 Quartic linear search produced a step of 0.19940. Iteration 1 RMS(Cart)= 0.04494092 RMS(Int)= 0.00061900 Iteration 2 RMS(Cart)= 0.00074712 RMS(Int)= 0.00005880 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00005880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32929 0.00057 -0.00261 0.00679 0.00419 4.33347 R2 4.32874 0.00057 -0.00262 0.00679 0.00417 4.33292 R3 4.04980 -0.01455 -0.03653 -0.07074 -0.10727 3.94253 R4 4.29556 0.00050 -0.04405 0.05384 0.00980 4.30535 R5 4.35004 -0.00014 0.00156 -0.00235 -0.00079 4.34925 R6 4.35046 -0.00013 0.00155 -0.00232 -0.00077 4.34969 R7 3.95846 -0.00043 -0.00055 -0.00157 -0.00213 3.95633 R8 4.29448 0.00014 0.01639 -0.01390 0.00249 4.29697 A1 1.58534 -0.00098 0.00060 -0.00444 -0.00400 1.58134 A2 1.92359 -0.00050 -0.00086 -0.00479 -0.00565 1.91794 A3 1.91173 0.00147 0.00192 0.00900 0.01094 1.92266 A4 1.92464 -0.00052 -0.00091 -0.00485 -0.00576 1.91888 A5 1.91149 0.00147 0.00189 0.00902 0.01092 1.92241 A6 2.12983 -0.00091 -0.00187 -0.00385 -0.00571 2.12412 A7 1.55885 0.00078 0.00050 0.00393 0.00425 1.56310 A8 1.55888 0.00078 0.00050 0.00392 0.00425 1.56313 A9 1.57546 -0.00064 -0.00135 -0.00017 -0.00167 1.57379 A10 1.90481 0.00091 0.00051 0.00430 0.00483 1.90964 A11 1.92991 -0.00013 0.00032 -0.00087 -0.00052 1.92940 A12 1.90498 0.00090 0.00048 0.00425 0.00475 1.90973 A13 1.92968 -0.00014 0.00028 -0.00092 -0.00061 1.92907 A14 2.13683 -0.00082 -0.00046 -0.00500 -0.00546 2.13136 D1 0.06845 0.00045 -0.00167 -0.02387 -0.02553 0.04292 D2 2.02326 -0.00059 -0.00256 -0.03167 -0.03423 1.98903 D3 -1.87033 -0.00097 -0.00421 -0.03319 -0.03739 -1.90772 D4 -0.06845 -0.00045 0.00167 0.02386 0.02553 -0.04292 D5 -2.02230 0.00058 0.00251 0.03163 0.03413 -1.98817 D6 1.87056 0.00098 0.00423 0.03317 0.03740 1.90796 D7 -0.06811 -0.00046 0.00174 0.02360 0.02535 -0.04275 D8 1.85899 0.00039 0.00183 0.02865 0.03045 1.88944 D9 -2.02536 -0.00003 0.00194 0.02480 0.02677 -1.99859 D10 0.06811 0.00046 -0.00174 -0.02360 -0.02535 0.04276 D11 -1.85882 -0.00040 -0.00185 -0.02869 -0.03053 -1.88935 D12 2.02559 0.00004 -0.00190 -0.02475 -0.02669 1.99890 Item Value Threshold Converged? Maximum Force 0.014552 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.096152 0.001800 NO RMS Displacement 0.044799 0.001200 NO Predicted change in Energy=-9.417188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.094466 2.543082 0.753139 2 17 0 4.275684 1.875798 0.989089 3 17 0 1.631053 0.672197 -0.488769 4 13 0 3.840999 0.046468 -0.338173 5 17 0 4.765111 0.301720 -2.199363 6 35 0 4.045675 -1.875368 0.859779 7 17 0 1.116528 2.436178 2.592933 8 35 0 1.979748 4.403140 -0.557455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.293175 0.000000 3 Cl 2.292880 3.259876 0.000000 4 Al 3.236421 2.301526 2.301755 0.000000 5 Cl 4.568732 3.589357 3.589666 2.093601 0.000000 6 Br 4.831283 3.760435 3.760195 2.273859 3.823042 7 Cl 2.086297 3.587006 3.587932 4.660991 6.390162 8 Br 2.278296 3.748409 3.747832 4.742671 5.222619 6 7 8 6 Br 0.000000 7 Cl 5.493010 0.000000 8 Br 6.759901 3.813008 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6233414 0.2275804 0.1900055 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.0510041412 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41623092 A.U. after 10 cycles Convg = 0.7249D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000523446 0.001677421 -0.002281013 2 17 0.000393072 -0.000731374 -0.000262823 3 17 0.000501171 -0.000676131 -0.000205530 4 13 -0.000309574 0.000693242 0.000001357 5 17 0.000163105 -0.000419220 0.000041510 6 35 0.000066025 -0.000046162 -0.000091254 7 17 -0.001227229 -0.000080464 0.002246724 8 35 -0.000110017 -0.000417311 0.000551028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281013 RMS 0.000857451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002557827 RMS 0.000570325 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.98D-04 DEPred=-9.42D-04 R= 8.48D-01 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5625D-01 Trust test= 8.48D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.10110 0.10619 0.13222 0.13473 Eigenvalues --- 0.13587 0.13628 0.13655 0.14373 0.14752 Eigenvalues --- 0.14774 0.15691 0.15717 0.16216 0.17691 Eigenvalues --- 0.18275 0.25110 0.25551 RFO step: Lambda=-1.21578304D-04 EMin= 2.33220711D-03 Quartic linear search produced a step of -0.09693. Iteration 1 RMS(Cart)= 0.06102607 RMS(Int)= 0.00119729 Iteration 2 RMS(Cart)= 0.00136431 RMS(Int)= 0.00024210 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33347 0.00075 -0.00041 0.00490 0.00450 4.33797 R2 4.33292 0.00075 -0.00040 0.00491 0.00451 4.33742 R3 3.94253 0.00256 0.01040 0.00323 0.01362 3.95615 R4 4.30535 -0.00065 -0.00095 -0.00542 -0.00637 4.29898 R5 4.34925 -0.00033 0.00008 -0.00199 -0.00191 4.34735 R6 4.34969 -0.00033 0.00007 -0.00197 -0.00190 4.34779 R7 3.95633 -0.00002 0.00021 -0.00027 -0.00006 3.95627 R8 4.29697 0.00000 -0.00024 0.00002 -0.00022 4.29675 A1 1.58134 -0.00076 0.00039 -0.00252 -0.00273 1.57861 A2 1.91794 0.00011 0.00055 -0.00038 0.00026 1.91820 A3 1.92266 0.00039 -0.00106 0.00259 0.00166 1.92433 A4 1.91888 0.00009 0.00056 -0.00052 0.00013 1.91901 A5 1.92241 0.00039 -0.00106 0.00259 0.00167 1.92408 A6 2.12412 -0.00033 0.00055 -0.00186 -0.00132 2.12280 A7 1.56310 0.00051 -0.00041 0.00327 0.00211 1.56521 A8 1.56313 0.00051 -0.00041 0.00326 0.00211 1.56524 A9 1.57379 -0.00026 0.00016 0.00068 0.00025 1.57404 A10 1.90964 0.00047 -0.00047 0.00270 0.00232 1.91196 A11 1.92940 0.00000 0.00005 -0.00055 -0.00037 1.92903 A12 1.90973 0.00045 -0.00046 0.00259 0.00222 1.91196 A13 1.92907 0.00001 0.00006 -0.00054 -0.00034 1.92872 A14 2.13136 -0.00056 0.00053 -0.00356 -0.00304 2.12833 D1 0.04292 0.00004 0.00247 -0.05486 -0.05235 -0.00942 D2 1.98903 -0.00014 0.00332 -0.05647 -0.05323 1.93580 D3 -1.90772 -0.00014 0.00362 -0.05705 -0.05331 -1.96104 D4 -0.04292 -0.00004 -0.00247 0.05486 0.05234 0.00942 D5 -1.98817 0.00012 -0.00331 0.05634 0.05311 -1.93506 D6 1.90796 0.00014 -0.00363 0.05704 0.05330 1.96127 D7 -0.04275 -0.00005 -0.00246 0.05458 0.05215 0.00940 D8 1.88944 0.00040 -0.00295 0.05798 0.05495 1.94439 D9 -1.99859 0.00004 -0.00259 0.05496 0.05248 -1.94611 D10 0.04276 0.00005 0.00246 -0.05458 -0.05216 -0.00940 D11 -1.88935 -0.00041 0.00296 -0.05808 -0.05505 -1.94440 D12 1.99890 -0.00005 0.00259 -0.05499 -0.05251 1.94639 Item Value Threshold Converged? Maximum Force 0.002558 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.146562 0.001800 NO RMS Displacement 0.061059 0.001200 NO Predicted change in Energy=-5.731866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.095193 2.547919 0.747975 2 17 0 4.291932 1.907824 0.932871 3 17 0 1.648126 0.704600 -0.544521 4 13 0 3.843958 0.047571 -0.344294 5 17 0 4.799812 0.224163 -2.198530 6 35 0 3.999111 -1.839735 0.914242 7 17 0 1.141778 2.367893 2.603065 8 35 0 1.929356 4.442982 -0.499629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.295554 0.000000 3 Cl 2.295265 3.258856 0.000000 4 Al 3.240829 2.300516 2.300751 0.000000 5 Cl 4.625657 3.591424 3.591614 2.093569 0.000000 6 Br 4.785818 3.759028 3.758824 2.273743 3.819705 7 Cl 2.093506 3.595091 3.595862 4.623050 6.405630 8 Br 2.274924 3.749780 3.749214 4.796819 5.378124 6 7 8 6 Br 0.000000 7 Cl 5.359161 0.000000 8 Br 6.764277 3.814837 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6226487 0.2272063 0.1896639 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3243454723 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41629394 A.U. after 10 cycles Convg = 0.6623D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000201221 0.000618577 -0.000118563 2 17 0.000075931 -0.000571933 0.000007974 3 17 0.000305473 -0.000461406 0.000127806 4 13 -0.000205544 0.000659652 -0.000150703 5 17 0.000119348 -0.000268539 -0.000008310 6 35 0.000071688 -0.000122515 -0.000036128 7 17 -0.000059994 -0.000006117 0.000092545 8 35 -0.000105681 0.000152282 0.000085379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659652 RMS 0.000270377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000462801 RMS 0.000229596 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.30D-05 DEPred=-5.73D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5428D-01 Trust test= 1.10D+00 RLast= 1.85D-01 DXMaxT set to 5.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.10120 0.10657 0.12825 0.13494 Eigenvalues --- 0.13594 0.13597 0.13630 0.14197 0.14741 Eigenvalues --- 0.14779 0.15715 0.15824 0.16366 0.16877 Eigenvalues --- 0.18123 0.23761 0.25556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.54205276D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01060 -0.01060 Iteration 1 RMS(Cart)= 0.00323714 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.33797 0.00036 0.00005 0.00284 0.00289 4.34086 R2 4.33742 0.00037 0.00005 0.00288 0.00292 4.34035 R3 3.95615 0.00011 0.00014 0.00007 0.00021 3.95636 R4 4.29898 0.00009 -0.00007 0.00003 -0.00003 4.29895 R5 4.34735 -0.00023 -0.00002 -0.00171 -0.00173 4.34561 R6 4.34779 -0.00023 -0.00002 -0.00168 -0.00170 4.34609 R7 3.95627 0.00004 0.00000 0.00010 0.00010 3.95638 R8 4.29675 0.00009 0.00000 0.00094 0.00094 4.29769 A1 1.57861 -0.00046 -0.00003 -0.00244 -0.00247 1.57614 A2 1.91820 -0.00003 0.00000 -0.00052 -0.00051 1.91769 A3 1.92433 0.00034 0.00002 0.00213 0.00214 1.92647 A4 1.91901 -0.00005 0.00000 -0.00068 -0.00067 1.91834 A5 1.92408 0.00035 0.00002 0.00218 0.00220 1.92628 A6 2.12280 -0.00020 -0.00001 -0.00101 -0.00103 2.12177 A7 1.56521 0.00033 0.00002 0.00143 0.00144 1.56665 A8 1.56524 0.00032 0.00002 0.00141 0.00142 1.56666 A9 1.57404 -0.00019 0.00000 -0.00032 -0.00033 1.57371 A10 1.91196 0.00037 0.00002 0.00233 0.00236 1.91432 A11 1.92903 -0.00003 0.00000 -0.00043 -0.00043 1.92860 A12 1.91196 0.00035 0.00002 0.00215 0.00218 1.91413 A13 1.92872 -0.00002 0.00000 -0.00035 -0.00035 1.92837 A14 2.12833 -0.00040 -0.00003 -0.00263 -0.00266 2.12567 D1 -0.00942 0.00018 -0.00055 0.00449 0.00393 -0.00549 D2 1.93580 -0.00007 -0.00056 0.00273 0.00216 1.93797 D3 -1.96104 -0.00007 -0.00056 0.00278 0.00222 -1.95882 D4 0.00942 -0.00018 0.00055 -0.00449 -0.00393 0.00549 D5 -1.93506 0.00005 0.00056 -0.00287 -0.00231 -1.93737 D6 1.96127 0.00006 0.00056 -0.00283 -0.00227 1.95900 D7 0.00940 -0.00018 0.00055 -0.00447 -0.00392 0.00548 D8 1.94439 0.00018 0.00058 -0.00196 -0.00138 1.94301 D9 -1.94611 -0.00007 0.00056 -0.00389 -0.00334 -1.94945 D10 -0.00940 0.00018 -0.00055 0.00447 0.00392 -0.00548 D11 -1.94440 -0.00020 -0.00058 0.00179 0.00121 -1.94318 D12 1.94639 0.00006 -0.00056 0.00382 0.00326 1.94966 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.008607 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-5.923823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.094199 2.550133 0.748030 2 17 0 4.290836 1.904905 0.935253 3 17 0 1.648514 0.702363 -0.541332 4 13 0 3.844422 0.047559 -0.345036 5 17 0 4.800586 0.222851 -2.199297 6 35 0 4.002376 -1.842044 0.910597 7 17 0 1.139583 2.372448 2.602853 8 35 0 1.928748 4.445002 -0.499888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.297082 0.000000 3 Cl 2.296812 3.257035 0.000000 4 Al 3.243601 2.299600 2.299850 0.000000 5 Cl 4.628986 3.593682 3.593653 2.093624 0.000000 6 Br 4.791533 3.758116 3.758027 2.274238 3.817377 7 Cl 2.093618 3.595815 3.596400 4.627236 6.409708 8 Br 2.274907 3.753823 3.753345 4.799093 5.381636 6 7 8 6 Br 0.000000 7 Cl 5.368543 0.000000 8 Br 6.768777 3.813826 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6230118 0.2268383 0.1894115 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1059659714 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41630305 A.U. after 7 cycles Convg = 0.5329D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000084102 0.000307980 -0.000090190 2 17 0.000016352 -0.000306971 -0.000001505 3 17 0.000177435 -0.000227254 0.000080644 4 13 -0.000153611 0.000397057 -0.000044346 5 17 0.000073265 -0.000165327 -0.000001253 6 35 0.000052003 -0.000056864 -0.000054852 7 17 -0.000030735 -0.000004584 0.000046493 8 35 -0.000050608 0.000055963 0.000065009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397057 RMS 0.000148899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267195 RMS 0.000123086 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.10D-06 DEPred=-5.92D-06 R= 1.54D+00 SS= 1.41D+00 RLast= 1.30D-02 DXNew= 9.3219D-01 3.9091D-02 Trust test= 1.54D+00 RLast= 1.30D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.06540 0.10144 0.11035 0.13502 Eigenvalues --- 0.13558 0.13587 0.13609 0.13729 0.14740 Eigenvalues --- 0.14765 0.15614 0.15717 0.16413 0.16702 Eigenvalues --- 0.18280 0.22666 0.25551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.93180582D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.16096 -1.17058 0.00962 Iteration 1 RMS(Cart)= 0.00460453 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34086 0.00016 0.00331 -0.00033 0.00298 4.34383 R2 4.34035 0.00016 0.00335 -0.00034 0.00301 4.34336 R3 3.95636 0.00005 0.00011 0.00011 0.00022 3.95659 R4 4.29895 0.00002 0.00002 -0.00071 -0.00068 4.29827 R5 4.34561 -0.00014 -0.00199 -0.00034 -0.00234 4.34328 R6 4.34609 -0.00014 -0.00196 -0.00035 -0.00230 4.34378 R7 3.95638 0.00002 0.00012 -0.00001 0.00011 3.95648 R8 4.29769 0.00002 0.00109 -0.00044 0.00065 4.29834 A1 1.57614 -0.00023 -0.00285 0.00015 -0.00270 1.57344 A2 1.91769 -0.00002 -0.00060 0.00001 -0.00059 1.91710 A3 1.92647 0.00017 0.00247 -0.00007 0.00240 1.92888 A4 1.91834 -0.00003 -0.00078 0.00002 -0.00076 1.91757 A5 1.92628 0.00018 0.00254 -0.00002 0.00252 1.92879 A6 2.12177 -0.00011 -0.00118 -0.00003 -0.00121 2.12056 A7 1.56665 0.00016 0.00165 -0.00015 0.00149 1.56814 A8 1.56666 0.00016 0.00163 -0.00015 0.00148 1.56814 A9 1.57371 -0.00009 -0.00038 0.00015 -0.00024 1.57347 A10 1.91432 0.00021 0.00272 0.00025 0.00297 1.91729 A11 1.92860 0.00000 -0.00050 0.00016 -0.00034 1.92825 A12 1.91413 0.00020 0.00250 0.00024 0.00275 1.91688 A13 1.92837 0.00001 -0.00041 0.00022 -0.00018 1.92819 A14 2.12567 -0.00027 -0.00306 -0.00075 -0.00380 2.12187 D1 -0.00549 0.00009 0.00507 0.00053 0.00559 0.00010 D2 1.93797 -0.00003 0.00303 0.00061 0.00364 1.94160 D3 -1.95882 -0.00004 0.00309 0.00051 0.00360 -1.95522 D4 0.00549 -0.00009 -0.00507 -0.00053 -0.00559 -0.00010 D5 -1.93737 0.00002 -0.00319 -0.00060 -0.00380 -1.94117 D6 1.95900 0.00003 -0.00315 -0.00055 -0.00370 1.95530 D7 0.00548 -0.00009 -0.00505 -0.00053 -0.00559 -0.00010 D8 1.94301 0.00012 -0.00213 -0.00018 -0.00231 1.94070 D9 -1.94945 -0.00007 -0.00438 -0.00086 -0.00524 -1.95469 D10 -0.00548 0.00009 0.00505 0.00053 0.00559 0.00010 D11 -1.94318 -0.00013 0.00194 0.00018 0.00211 -1.94107 D12 1.94966 0.00006 0.00429 0.00080 0.00509 1.95475 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.012692 0.001800 NO RMS Displacement 0.004602 0.001200 NO Predicted change in Energy=-3.869303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.093051 2.552585 0.748129 2 17 0 4.289133 1.900999 0.939145 3 17 0 1.648547 0.699264 -0.536507 4 13 0 3.844664 0.047845 -0.345666 5 17 0 4.800923 0.222304 -2.200021 6 35 0 4.007338 -1.845195 0.904799 7 17 0 1.136447 2.379164 2.602466 8 35 0 1.929161 4.446249 -0.501166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298658 0.000000 3 Cl 2.298407 3.254906 0.000000 4 Al 3.246269 2.298363 2.298630 0.000000 5 Cl 4.631887 3.596430 3.596144 2.093681 0.000000 6 Br 4.798907 3.756934 3.757064 2.274581 3.813690 7 Cl 2.093736 3.596485 3.596868 4.632599 6.414383 8 Br 2.274546 3.757959 3.757644 4.799926 5.382828 6 7 8 6 Br 0.000000 7 Cl 5.382313 0.000000 8 Br 6.773317 3.812318 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6235472 0.2264407 0.1891491 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8977118818 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41630699 A.U. after 7 cycles Convg = 0.8000D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000029907 -0.000075573 0.000005995 2 17 -0.000023089 0.000004983 -0.000006754 3 17 0.000011779 0.000027092 0.000005841 4 13 -0.000059756 0.000081424 0.000032675 5 17 0.000016180 -0.000024026 -0.000005175 6 35 0.000021605 -0.000029744 -0.000026118 7 17 -0.000000456 -0.000007228 0.000001899 8 35 0.000003828 0.000023070 -0.000008362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081424 RMS 0.000030952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069745 RMS 0.000021782 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.94D-06 DEPred=-3.87D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 1.82D-02 DXNew= 9.3219D-01 5.4451D-02 Trust test= 1.02D+00 RLast= 1.82D-02 DXMaxT set to 5.54D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.06318 0.10145 0.11015 0.13516 Eigenvalues --- 0.13516 0.13582 0.13586 0.13726 0.14740 Eigenvalues --- 0.14772 0.15587 0.15719 0.16451 0.16712 Eigenvalues --- 0.18470 0.22806 0.25551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.00934796D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15752 -0.32316 0.16638 -0.00074 Iteration 1 RMS(Cart)= 0.00021767 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34383 -0.00003 -0.00001 -0.00016 -0.00016 4.34367 R2 4.34336 -0.00004 -0.00001 -0.00016 -0.00017 4.34319 R3 3.95659 0.00000 0.00001 0.00001 0.00002 3.95661 R4 4.29827 0.00003 -0.00011 0.00038 0.00027 4.29854 R5 4.34328 -0.00001 -0.00008 -0.00011 -0.00019 4.34309 R6 4.34378 -0.00002 -0.00008 -0.00012 -0.00020 4.34358 R7 3.95648 0.00001 0.00000 0.00003 0.00003 3.95652 R8 4.29834 0.00002 -0.00005 0.00023 0.00017 4.29851 A1 1.57344 0.00002 -0.00002 0.00009 0.00007 1.57351 A2 1.91710 0.00000 -0.00001 0.00000 -0.00001 1.91709 A3 1.92888 -0.00001 0.00002 -0.00005 -0.00003 1.92885 A4 1.91757 0.00000 -0.00001 0.00000 -0.00001 1.91756 A5 1.92879 -0.00001 0.00003 -0.00003 0.00000 1.92880 A6 2.12056 0.00001 -0.00002 0.00001 -0.00001 2.12055 A7 1.56814 -0.00002 0.00000 -0.00008 -0.00008 1.56806 A8 1.56814 -0.00002 0.00000 -0.00008 -0.00008 1.56806 A9 1.57347 0.00001 0.00002 0.00007 0.00009 1.57356 A10 1.91729 0.00002 0.00008 0.00010 0.00017 1.91746 A11 1.92825 0.00002 0.00002 0.00013 0.00015 1.92840 A12 1.91688 0.00001 0.00007 0.00009 0.00016 1.91704 A13 1.92819 0.00003 0.00003 0.00016 0.00019 1.92838 A14 2.12187 -0.00007 -0.00016 -0.00040 -0.00056 2.12130 D1 0.00010 0.00000 0.00019 -0.00024 -0.00005 0.00005 D2 1.94160 0.00000 0.00018 -0.00020 -0.00003 1.94157 D3 -1.95522 0.00000 0.00016 -0.00024 -0.00008 -1.95530 D4 -0.00010 0.00000 -0.00019 0.00024 0.00005 -0.00005 D5 -1.94117 0.00000 -0.00018 0.00020 0.00003 -1.94114 D6 1.95530 0.00000 -0.00017 0.00022 0.00005 1.95535 D7 -0.00010 0.00000 -0.00019 0.00024 0.00005 -0.00005 D8 1.94070 0.00003 -0.00009 0.00038 0.00028 1.94098 D9 -1.95469 -0.00003 -0.00023 0.00002 -0.00022 -1.95490 D10 0.00010 0.00000 0.00019 -0.00024 -0.00005 0.00005 D11 -1.94107 -0.00003 0.00009 -0.00039 -0.00029 -1.94137 D12 1.95475 0.00003 0.00022 -0.00005 0.00018 1.95493 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.051970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2987 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2984 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0937 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2745 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2984 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2986 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0937 -DE/DX = 0.0 ! ! R8 R(4,6) 2.2746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.1513 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.8418 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.5165 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.8688 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.5117 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.4992 -DE/DX = 0.0 ! ! A7 A(1,2,4) 89.848 -DE/DX = 0.0 ! ! A8 A(1,3,4) 89.8476 -DE/DX = 0.0 ! ! A9 A(2,4,3) 90.1531 -DE/DX = 0.0 ! ! A10 A(2,4,5) 109.8525 -DE/DX = 0.0 ! ! A11 A(2,4,6) 110.4808 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.8293 -DE/DX = 0.0 ! ! A13 A(3,4,6) 110.4769 -DE/DX = 0.0 ! ! A14 A(5,4,6) 121.5739 -DE/DX = -0.0001 ! ! D1 D(3,1,2,4) 0.0059 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 111.2457 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -112.0258 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) -0.0059 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) -111.2206 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) 112.0302 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) -0.0059 -DE/DX = 0.0 ! ! D8 D(1,2,4,5) 111.1937 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) -111.9953 -DE/DX = 0.0 ! ! D10 D(1,3,4,2) 0.0059 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -111.2153 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 111.9989 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.093051 2.552585 0.748129 2 17 0 4.289133 1.900999 0.939145 3 17 0 1.648547 0.699264 -0.536507 4 13 0 3.844664 0.047845 -0.345666 5 17 0 4.800923 0.222304 -2.200021 6 35 0 4.007338 -1.845195 0.904799 7 17 0 1.136447 2.379164 2.602466 8 35 0 1.929161 4.446249 -0.501166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.298658 0.000000 3 Cl 2.298407 3.254906 0.000000 4 Al 3.246269 2.298363 2.298630 0.000000 5 Cl 4.631887 3.596430 3.596144 2.093681 0.000000 6 Br 4.798907 3.756934 3.757064 2.274581 3.813690 7 Cl 2.093736 3.596485 3.596868 4.632599 6.414383 8 Br 2.274546 3.757959 3.757644 4.799926 5.382828 6 7 8 6 Br 0.000000 7 Cl 5.382313 0.000000 8 Br 6.773317 3.812318 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.6235472 0.2264407 0.1891491 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59177-101.59175-101.53727-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52749 -9.52743 -9.47103 -9.47097 Alpha occ. eigenvalues -- -7.28547 -7.28545 -7.28458 -7.28457 -7.28115 Alpha occ. eigenvalues -- -7.28112 -7.23066 -7.23060 -7.22599 -7.22594 Alpha occ. eigenvalues -- -7.22578 -7.22572 -4.25132 -4.25129 -2.80531 Alpha occ. eigenvalues -- -2.80529 -2.80452 -2.80448 -2.80281 -2.80279 Alpha occ. eigenvalues -- -0.91055 -0.88767 -0.83731 -0.83557 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51117 -0.50836 -0.46384 -0.43345 Alpha occ. eigenvalues -- -0.42998 -0.41227 -0.40892 -0.40134 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04772 -0.03209 0.01402 0.01974 Alpha virt. eigenvalues -- 0.02801 0.03044 0.05058 0.08434 0.11548 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15187 0.16961 0.18330 Alpha virt. eigenvalues -- 0.19619 0.27908 0.32941 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33681 0.35200 0.37257 0.37433 0.37835 Alpha virt. eigenvalues -- 0.41238 0.43376 0.44141 0.47421 0.47870 Alpha virt. eigenvalues -- 0.49372 0.52523 0.53256 0.53314 0.53584 Alpha virt. eigenvalues -- 0.54349 0.55219 0.55371 0.58846 0.61787 Alpha virt. eigenvalues -- 0.61936 0.63474 0.63956 0.64567 0.64669 Alpha virt. eigenvalues -- 0.67051 0.68870 0.74322 0.79840 0.80545 Alpha virt. eigenvalues -- 0.81855 0.84461 0.84680 0.84805 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86735 0.89808 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96894 0.97991 1.05147 1.06550 1.09190 Alpha virt. eigenvalues -- 1.14446 1.25525 1.25846 19.29844 19.41017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290749 0.199043 0.199156 -0.043985 -0.004624 -0.001663 2 Cl 0.199043 16.884332 -0.050016 0.199165 -0.018504 -0.018034 3 Cl 0.199156 -0.050016 16.884343 0.199052 -0.018521 -0.018029 4 Al -0.043985 0.199165 0.199052 11.290708 0.419879 0.448267 5 Cl -0.004624 -0.018504 -0.018521 0.419879 16.822859 -0.017258 6 Br -0.001663 -0.018034 -0.018029 0.448267 -0.017258 6.756561 7 Cl 0.419865 -0.018505 -0.018483 -0.004627 -0.000003 0.000001 8 Br 0.448306 -0.017991 -0.018005 -0.001675 0.000002 -0.000003 7 8 1 Al 0.419865 0.448306 2 Cl -0.018505 -0.017991 3 Cl -0.018483 -0.018005 4 Al -0.004627 -0.001675 5 Cl -0.000003 0.000002 6 Br 0.000001 -0.000003 7 Cl 16.822971 -0.017325 8 Br -0.017325 6.756507 Mulliken atomic charges: 1 1 Al 0.493153 2 Cl -0.159491 3 Cl -0.159497 4 Al 0.493215 5 Cl -0.183830 6 Br -0.149841 7 Cl -0.183894 8 Br -0.149815 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493153 2 Cl -0.159491 3 Cl -0.159497 4 Al 0.493215 5 Cl -0.183830 6 Br -0.149841 7 Cl -0.183894 8 Br -0.149815 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 6704.0251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0028 Y= -0.0027 Z= -0.0023 Tot= 0.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.4028 YY= -114.8421 ZZ= -112.1752 XY= 4.4843 XZ= 4.4038 YZ= 1.6709 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0706 YY= -3.3688 ZZ= -0.7018 XY= 4.4843 XZ= 4.4038 YZ= 1.6709 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -956.5801 YYY= -448.0257 ZZZ= -67.7871 XYY= -329.2341 XXY= -113.0516 XXZ= 4.5259 XZZ= -331.2275 YZZ= -145.2060 YYZ= -18.7918 XYZ= 11.6064 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6894.1106 YYYY= -3662.5174 ZZZZ= -1275.9045 XXXY= -644.6065 XXXZ= 169.0455 YYYX= -795.0612 YYYZ= -155.3527 ZZZX= 44.2330 ZZZY= -179.3765 XXYY= -1752.1922 XXZZ= -1407.5019 YYZZ= -801.3546 XXYZ= -7.2553 YYXZ= 37.9606 ZZXY= -255.8341 N-N= 8.238977118818D+02 E-N=-7.231224398340D+03 KE= 2.329923561013D+03 1|1|UNPC-CHWS-126|FOpt|RB3LYP|Gen|Al2Br2Cl4|ABC08|16-Oct-2012|0||# opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards||NEWisomer4|| 0,1|Al,2.0930509809,2.5525854017,0.7481292491|Cl,4.2891328386,1.900999 2672,0.9391452124|Cl,1.6485465702,0.6992644365,-0.5365070751|Al,3.8446 644008,0.0478445026,-0.345665611|Cl,4.8009234116,0.2223040422,-2.20002 08923|Br,4.0073381864,-1.8451945455,0.9047987129|Cl,1.1364473679,2.379 1637092,2.6024663896|Br,1.9291613834,4.4462490161,-0.5011656856||Versi on=EM64W-G09RevC.01|HF=-2352.416307|RMSD=8.000e-009|RMSF=3.095e-005|Di pole=0.0010851,-0.0010677,-0.0008908|Quadrupole=3.0263992,-2.5045913,- 0.5218079,3.3339324,3.2741223,1.2422721|PG=C01 [X(Al2Br2Cl4)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 5 minutes 16.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 15:45:03 2012.