Entering Link 1 = C:\G09W\l1.exe PID= 4320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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; ---------- NEWisomer2 ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 2.2511 8.74497 1.20167 Al 2.1799 6.66239 1.8072 Cl 1. 6.38054 3.60646 Al 3.61206 4.33493 0.26568 Br 1.6684 5.29765 0.19948 Br 4.12389 5.70028 1.87276 Cl 4.83024 4.62419 -1.59172 Cl 3.53753 2.18563 0.89223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.17 estimate D2E/DX2 ! ! R2 R(2,3) 2.17 estimate D2E/DX2 ! ! R3 R(2,5) 2.17 estimate D2E/DX2 ! ! R4 R(2,6) 2.17 estimate D2E/DX2 ! ! R5 R(4,5) 2.17 estimate D2E/DX2 ! ! R6 R(4,6) 2.17 estimate D2E/DX2 ! ! R7 R(4,7) 2.24 estimate D2E/DX2 ! ! R8 R(4,8) 2.24 estimate D2E/DX2 ! ! A1 A(1,2,3) 111.9541 estimate D2E/DX2 ! ! A2 A(1,2,5) 113.8642 estimate D2E/DX2 ! ! A3 A(1,2,6) 113.8622 estimate D2E/DX2 ! ! A4 A(3,2,5) 113.8567 estimate D2E/DX2 ! ! A5 A(3,2,6) 113.8571 estimate D2E/DX2 ! ! A6 A(5,2,6) 87.4041 estimate D2E/DX2 ! ! A7 A(5,4,6) 87.4045 estimate D2E/DX2 ! ! A8 A(5,4,7) 113.8609 estimate D2E/DX2 ! ! A9 A(5,4,8) 113.8543 estimate D2E/DX2 ! ! A10 A(6,4,7) 113.8646 estimate D2E/DX2 ! ! A11 A(6,4,8) 113.8547 estimate D2E/DX2 ! ! A12 A(7,4,8) 111.9583 estimate D2E/DX2 ! ! A13 A(2,5,4) 92.5956 estimate D2E/DX2 ! ! A14 A(2,6,4) 92.5958 estimate D2E/DX2 ! ! D1 D(1,2,5,4) 115.0335 estimate D2E/DX2 ! ! D2 D(3,2,5,4) -114.9768 estimate D2E/DX2 ! ! D3 D(6,2,5,4) 0.0249 estimate D2E/DX2 ! ! D4 D(1,2,6,4) -115.0354 estimate D2E/DX2 ! ! D5 D(3,2,6,4) 114.9765 estimate D2E/DX2 ! ! D6 D(5,2,6,4) -0.0249 estimate D2E/DX2 ! ! D7 D(6,4,5,2) -0.0249 estimate D2E/DX2 ! ! D8 D(7,4,5,2) -115.0358 estimate D2E/DX2 ! ! D9 D(8,4,5,2) 114.974 estimate D2E/DX2 ! ! D10 D(5,4,6,2) 0.0249 estimate D2E/DX2 ! ! D11 D(7,4,6,2) 115.0323 estimate D2E/DX2 ! ! D12 D(8,4,6,2) -114.9736 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 2.251100 8.744970 1.201670 2 13 0 2.179900 6.662390 1.807200 3 17 0 1.000000 6.380540 3.606460 4 13 0 3.612060 4.334930 0.265682 5 35 0 1.668400 5.297650 0.199484 6 35 0 4.123890 5.700280 1.872760 7 17 0 4.830244 4.624189 -1.591724 8 17 0 3.537532 2.185630 0.892226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.169994 0.000000 3 Cl 3.597054 2.170009 0.000000 4 Al 4.709218 3.137583 4.708309 0.000000 5 Br 3.637022 2.170000 3.636880 2.170029 0.000000 6 Br 3.637010 2.170035 3.636916 2.169989 2.998565 7 Cl 5.606770 4.767732 6.691536 2.240000 3.695840 8 Cl 6.691457 4.766730 5.603874 2.240000 3.695702 6 7 8 6 Br 0.000000 7 Cl 3.695884 0.000000 8 Cl 3.695677 3.713177 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): 0.6147490 0.3186049 0.2975042 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 17 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 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 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 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 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 **** 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 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 **** 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 758.2475991174 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 4025. 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) = -2352.30999871 A.U. after 12 cycles Convg = 0.8798D-08 -V/T = 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53024-101.53024-101.52729-101.52727 -56.16588 Alpha occ. eigenvalues -- -56.15798 -9.46295 -9.46294 -9.45894 -9.45892 Alpha occ. eigenvalues -- -7.22271 -7.22269 -7.21899 -7.21897 -7.21804 Alpha occ. eigenvalues -- -7.21801 -7.21774 -7.21773 -7.21399 -7.21396 Alpha occ. eigenvalues -- -7.21375 -7.21373 -4.25990 -4.25413 -2.81439 Alpha occ. eigenvalues -- -2.81324 -2.81002 -2.80851 -2.80742 -2.80421 Alpha occ. eigenvalues -- -0.93982 -0.88024 -0.82852 -0.81873 -0.81815 Alpha occ. eigenvalues -- -0.81061 -0.55591 -0.52859 -0.49374 -0.45976 Alpha occ. eigenvalues -- -0.42998 -0.40790 -0.40560 -0.39990 -0.39131 Alpha occ. eigenvalues -- -0.37232 -0.35072 -0.35005 -0.34195 -0.33867 Alpha occ. eigenvalues -- -0.33794 -0.33016 -0.32915 -0.32364 Alpha virt. eigenvalues -- -0.06358 -0.02883 -0.02720 0.00972 0.01141 Alpha virt. eigenvalues -- 0.03105 0.03288 0.04592 0.09298 0.12450 Alpha virt. eigenvalues -- 0.12550 0.13419 0.14539 0.16538 0.18195 Alpha virt. eigenvalues -- 0.19669 0.29802 0.32229 0.33264 0.33572 Alpha virt. eigenvalues -- 0.34399 0.35131 0.37286 0.37947 0.39354 Alpha virt. eigenvalues -- 0.42173 0.42338 0.43778 0.47045 0.47179 Alpha virt. eigenvalues -- 0.50099 0.50394 0.51302 0.54038 0.54119 Alpha virt. eigenvalues -- 0.54830 0.55620 0.58645 0.61302 0.61324 Alpha virt. eigenvalues -- 0.62060 0.64325 0.65120 0.65912 0.66828 Alpha virt. eigenvalues -- 0.68562 0.69243 0.78274 0.85956 0.86117 Alpha virt. eigenvalues -- 0.86388 0.86486 0.86587 0.86675 0.86867 Alpha virt. eigenvalues -- 0.87165 0.88253 0.88527 0.91177 0.91679 Alpha virt. eigenvalues -- 0.92499 0.93753 0.96201 1.01799 1.13707 Alpha virt. eigenvalues -- 1.17138 1.20385 1.24256 19.51585 20.12491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.896874 0.407959 -0.024285 -0.008257 -0.019206 -0.019206 2 Al 0.407959 11.454055 0.407980 -0.098727 0.282345 0.282266 3 Cl -0.024285 0.407980 16.896894 -0.008264 -0.019214 -0.019212 4 Al -0.008257 -0.098727 -0.008264 11.441979 0.285577 0.285656 5 Br -0.019206 0.282345 -0.019214 0.285577 6.444981 -0.137751 6 Br -0.019206 0.282266 -0.019212 0.285656 -0.137751 6.444981 7 Cl 0.000051 -0.008593 -0.000003 0.385615 -0.017438 -0.017437 8 Cl -0.000003 -0.008595 0.000051 0.385612 -0.017445 -0.017447 7 8 1 Cl 0.000051 -0.000003 2 Al -0.008593 -0.008595 3 Cl -0.000003 0.000051 4 Al 0.385615 0.385612 5 Br -0.017438 -0.017445 6 Br -0.017437 -0.017447 7 Cl 16.947933 -0.019863 8 Cl -0.019863 16.947972 Mulliken atomic charges: 1 1 Cl -0.233927 2 Al 0.281309 3 Cl -0.233948 4 Al 0.330809 5 Br 0.198153 6 Br 0.198151 7 Cl -0.270266 8 Cl -0.270281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.233927 2 Al 0.281309 3 Cl -0.233948 4 Al 0.330809 5 Br 0.198153 6 Br 0.198151 7 Cl -0.270266 8 Cl -0.270281 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 18590.7443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1967 Y= 0.3235 Z= 0.2110 Tot= 0.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.5815 YY= -118.5413 ZZ= -113.5194 XY= 5.1382 XZ= 10.5186 YZ= -0.8639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9659 YY= -4.9939 ZZ= 0.0280 XY= 5.1382 XZ= 10.5186 YZ= -0.8639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -941.6323 YYY= -1976.4963 ZZZ= -348.8750 XYY= -292.7979 XXY= -561.9961 XXZ= -50.1701 XZZ= -310.4262 YZZ= -626.8287 YYZ= -141.3803 XYZ= 56.9875 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6570.2917 YYYY= -24030.2654 ZZZZ= -2159.4409 XXXY= -4685.7018 XXXZ= -326.9856 YYYX= -4930.7326 YYYZ= -2525.8457 ZZZX= -597.3969 ZZZY= -2233.4585 XXYY= -4482.4904 XXZZ= -1404.2234 YYZZ= -4185.1732 XXYZ= -375.5419 YYXZ= 73.3616 ZZXY= -1575.1608 N-N= 7.582475991174D+02 E-N=-7.100988867946D+03 KE= 2.330218845942D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4025. 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 17 0.001266966 -0.018533514 0.002612569 2 13 -0.055889795 0.090754216 0.060168032 3 17 0.010657978 -0.000799697 -0.015434113 4 13 0.061613214 -0.100170203 -0.066326265 5 35 -0.109536590 -0.019126767 -0.075842325 6 35 0.110882446 0.017020869 0.074375509 7 17 -0.018583001 -0.001680435 0.027673356 8 17 -0.000411218 0.032535532 -0.007226763 ------------------------------------------------------------------- Cartesian Forces: Max 0.110882446 RMS 0.054913344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081657372 RMS 0.031063783 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 --- 0.03283 0.11669 0.14689 0.14690 0.14717 Eigenvalues --- 0.14717 0.14718 0.14718 0.15002 0.15877 Eigenvalues --- 0.16643 0.17088 0.17088 0.17478 0.18681 Eigenvalues --- 0.20645 0.20646 0.25000 RFO step: Lambda=-1.18561165D-01 EMin= 3.28292254D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.03972049 RMS(Int)= 0.00048998 Iteration 2 RMS(Cart)= 0.00093803 RMS(Int)= 0.00004082 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00004082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10070 -0.01847 0.00000 -0.02596 -0.02596 4.07474 R2 4.10072 -0.01849 0.00000 -0.02598 -0.02598 4.07474 R3 4.10070 0.08166 0.00000 0.14048 0.14048 4.24119 R4 4.10077 0.08165 0.00000 0.14048 0.14047 4.24125 R5 4.10076 0.07991 0.00000 0.13751 0.13751 4.23828 R6 4.10068 0.07992 0.00000 0.13751 0.13751 4.23820 R7 4.23299 -0.03327 0.00000 -0.05250 -0.05250 4.18048 R8 4.23299 -0.03322 0.00000 -0.05243 -0.05243 4.18056 A1 1.95397 0.00704 0.00000 0.00681 0.00672 1.96069 A2 1.98731 -0.00813 0.00000 -0.00960 -0.00959 1.97772 A3 1.98727 -0.00814 0.00000 -0.00962 -0.00961 1.97767 A4 1.98718 -0.00812 0.00000 -0.00959 -0.00957 1.97760 A5 1.98718 -0.00814 0.00000 -0.00961 -0.00960 1.97758 A6 1.52549 0.02758 0.00000 0.03488 0.03491 1.56040 A7 1.52550 0.02839 0.00000 0.03627 0.03630 1.56179 A8 1.98725 -0.00799 0.00000 -0.00937 -0.00936 1.97788 A9 1.98713 -0.00797 0.00000 -0.00933 -0.00933 1.97780 A10 1.98731 -0.00799 0.00000 -0.00937 -0.00936 1.97795 A11 1.98714 -0.00798 0.00000 -0.00935 -0.00935 1.97779 A12 1.95404 0.00605 0.00000 0.00515 0.00505 1.95909 A13 1.61610 -0.02799 0.00000 -0.03558 -0.03560 1.58049 A14 1.61610 -0.02799 0.00000 -0.03557 -0.03560 1.58050 D1 2.00771 0.00261 0.00000 0.00416 0.00409 2.01181 D2 -2.00672 -0.00262 0.00000 -0.00418 -0.00411 -2.01083 D3 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00043 D4 -2.00775 -0.00262 0.00000 -0.00418 -0.00411 -2.01186 D5 2.00672 0.00263 0.00000 0.00420 0.00414 2.01086 D6 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00043 D7 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00043 D8 -2.00775 -0.00318 0.00000 -0.00512 -0.00505 -2.01281 D9 2.00668 0.00320 0.00000 0.00515 0.00509 2.01177 D10 0.00043 0.00000 0.00000 -0.00001 -0.00001 0.00043 D11 2.00769 0.00318 0.00000 0.00512 0.00506 2.01275 D12 -2.00667 -0.00320 0.00000 -0.00517 -0.00510 -2.01177 Item Value Threshold Converged? Maximum Force 0.081657 0.000450 NO RMS Force 0.031064 0.000300 NO Maximum Displacement 0.125019 0.001800 NO RMS Displacement 0.039846 0.001200 NO Predicted change in Energy=-4.712987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.243870 8.747773 1.211630 2 13 0 2.168938 6.680176 1.818978 3 17 0 0.997875 6.393016 3.606604 4 13 0 3.624222 4.315140 0.252585 5 35 0 1.604453 5.285164 0.153937 6 35 0 4.190047 5.709132 1.915892 7 17 0 4.826271 4.606333 -1.581587 8 17 0 3.547448 2.193846 0.875718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.156257 0.000000 3 Cl 3.582357 2.156259 0.000000 4 Al 4.740609 3.188234 4.739695 0.000000 5 Br 3.676578 2.244340 3.676436 2.242799 0.000000 6 Br 3.676537 2.244371 3.676434 2.242758 3.157456 7 Cl 5.623378 4.788119 6.690753 2.212217 3.721957 8 Cl 6.690748 4.787189 5.620595 2.212256 3.721887 6 7 8 6 Br 0.000000 7 Cl 3.722003 0.000000 8 Cl 3.721846 3.673395 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): 0.5919840 0.3089643 0.2968200 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 755.1489346782 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 4021. 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) = -2352.35418584 A.U. after 12 cycles Convg = 0.6108D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4021. 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 17 0.001490780 -0.015682371 0.001596655 2 13 -0.038882610 0.063152491 0.041857211 3 17 0.009041289 -0.001410260 -0.012917714 4 13 0.044267476 -0.071956314 -0.047648735 5 35 -0.068730320 -0.011924522 -0.047513120 6 35 0.069491196 0.010741945 0.046683624 7 17 -0.015928944 -0.000752363 0.023547758 8 17 -0.000748867 0.027831393 -0.005605680 ------------------------------------------------------------------- Cartesian Forces: Max 0.071956314 RMS 0.037094385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051945795 RMS 0.020260659 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.42D-02 DEPred=-4.71D-02 R= 9.38D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0087D-01 Trust test= 9.38D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06432168 RMS(Int)= 0.02626398 Iteration 2 RMS(Cart)= 0.02470361 RMS(Int)= 0.00024108 Iteration 3 RMS(Cart)= 0.00004797 RMS(Int)= 0.00023999 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07474 -0.01543 -0.05192 0.00000 -0.05192 4.02282 R2 4.07474 -0.01543 -0.05197 0.00000 -0.05197 4.02277 R3 4.24119 0.05195 0.28097 0.00000 0.28095 4.52214 R4 4.24125 0.05194 0.28095 0.00000 0.28094 4.52218 R5 4.23828 0.05099 0.27503 0.00000 0.27504 4.51332 R6 4.23820 0.05100 0.27503 0.00000 0.27504 4.51324 R7 4.18048 -0.02828 -0.10500 0.00000 -0.10500 4.07548 R8 4.18056 -0.02824 -0.10486 0.00000 -0.10486 4.07570 A1 1.96069 0.00719 0.01344 0.00000 0.01288 1.97356 A2 1.97772 -0.00555 -0.01917 0.00000 -0.01909 1.95863 A3 1.97767 -0.00556 -0.01921 0.00000 -0.01913 1.95853 A4 1.97760 -0.00555 -0.01915 0.00000 -0.01907 1.95854 A5 1.97758 -0.00556 -0.01920 0.00000 -0.01913 1.95845 A6 1.56040 0.01521 0.06982 0.00000 0.06997 1.63037 A7 1.56179 0.01566 0.07259 0.00000 0.07276 1.63455 A8 1.97788 -0.00540 -0.01873 0.00000 -0.01872 1.95917 A9 1.97780 -0.00538 -0.01867 0.00000 -0.01866 1.95914 A10 1.97795 -0.00539 -0.01873 0.00000 -0.01872 1.95923 A11 1.97779 -0.00538 -0.01869 0.00000 -0.01868 1.95911 A12 1.95909 0.00636 0.01010 0.00000 0.00949 1.96859 A13 1.58049 -0.01544 -0.07121 0.00000 -0.07137 1.50913 A14 1.58050 -0.01544 -0.07120 0.00000 -0.07136 1.50913 D1 2.01181 -0.00004 0.00818 0.00000 0.00780 2.01960 D2 -2.01083 0.00003 -0.00822 0.00000 -0.00783 -2.01867 D3 0.00043 0.00000 -0.00002 0.00000 -0.00002 0.00041 D4 -2.01186 0.00003 -0.00822 0.00000 -0.00783 -2.01968 D5 2.01086 -0.00003 0.00827 0.00000 0.00788 2.01874 D6 -0.00043 0.00000 0.00002 0.00000 0.00002 -0.00041 D7 -0.00043 0.00000 0.00002 0.00000 0.00002 -0.00041 D8 -2.01281 -0.00039 -0.01011 0.00000 -0.00974 -2.02255 D9 2.01177 0.00040 0.01018 0.00000 0.00982 2.02158 D10 0.00043 0.00000 -0.00002 0.00000 -0.00002 0.00041 D11 2.01275 0.00039 0.01011 0.00000 0.00974 2.02249 D12 -2.01177 -0.00040 -0.01021 0.00000 -0.00984 -2.02161 Item Value Threshold Converged? Maximum Force 0.051946 0.000450 NO RMS Force 0.020261 0.000300 NO Maximum Displacement 0.256492 0.001800 NO RMS Displacement 0.080184 0.001200 NO Predicted change in Energy=-3.204962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.232169 8.748230 1.228739 2 13 0 2.150277 6.710447 1.839024 3 17 0 0.996763 6.413537 3.603357 4 13 0 3.645218 4.280973 0.229977 5 35 0 1.473180 5.259605 0.060510 6 35 0 4.325777 5.727364 2.004455 7 17 0 4.815173 4.574968 -1.557736 8 17 0 3.564570 2.215456 0.845431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.128782 0.000000 3 Cl 3.551877 2.128760 0.000000 4 Al 4.790681 3.275092 4.789764 0.000000 5 Br 3.756505 2.393014 3.756367 2.388344 0.000000 6 Br 3.756402 2.393036 3.756282 2.388302 3.483538 7 Cl 5.643800 4.816630 6.678134 2.156651 3.775760 8 Cl 6.678274 4.815848 5.641247 2.156767 3.775825 6 7 8 6 Br 0.000000 7 Cl 3.775809 0.000000 8 Cl 3.775748 3.592563 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): 0.5463073 0.2965352 0.2909703 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 750.4387647799 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 677 LenP2D= 3996. 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) = -2352.39651102 A.U. after 12 cycles Convg = 0.7018D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3996. 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 17 0.002088297 -0.009642091 -0.000740871 2 13 -0.016295596 0.026510364 0.017539772 3 17 0.005628002 -0.002926899 -0.007551324 4 13 0.019912164 -0.032401677 -0.021414233 5 35 -0.015222224 -0.002474026 -0.010361914 6 35 0.015215041 0.002502385 0.010368590 7 17 -0.009631939 0.001716897 0.013710757 8 17 -0.001693745 0.016715047 -0.001550777 ------------------------------------------------------------------- Cartesian Forces: Max 0.032401677 RMS 0.013896810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016386074 RMS 0.006992996 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 --- 0.03283 0.10771 0.12958 0.14689 0.14996 Eigenvalues --- 0.15511 0.15903 0.15903 0.15962 0.15962 Eigenvalues --- 0.16578 0.16804 0.17088 0.17578 0.18292 Eigenvalues --- 0.20501 0.20645 0.24583 RFO step: Lambda=-6.12997698D-03 EMin= 3.28292268D-02 Quartic linear search produced a step of 0.61777. Iteration 1 RMS(Cart)= 0.04886093 RMS(Int)= 0.00094553 Iteration 2 RMS(Cart)= 0.00128903 RMS(Int)= 0.00004693 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02282 -0.00894 -0.03207 -0.03378 -0.06585 3.95696 R2 4.02277 -0.00890 -0.03210 -0.03353 -0.06563 3.95714 R3 4.52214 0.01319 0.17357 0.00504 0.17861 4.70075 R4 4.52218 0.01320 0.17356 0.00515 0.17871 4.70089 R5 4.51332 0.01323 0.16991 0.00755 0.17746 4.69078 R6 4.51324 0.01323 0.16991 0.00749 0.17740 4.69063 R7 4.07548 -0.01636 -0.06487 -0.07570 -0.14057 3.93491 R8 4.07570 -0.01639 -0.06478 -0.07607 -0.14085 3.93485 A1 1.97356 0.00811 0.00795 0.05811 0.06594 2.03950 A2 1.95863 -0.00234 -0.01179 -0.00991 -0.02175 1.93688 A3 1.95853 -0.00233 -0.01182 -0.00980 -0.02167 1.93686 A4 1.95854 -0.00234 -0.01178 -0.00992 -0.02174 1.93679 A5 1.95845 -0.00233 -0.01182 -0.00984 -0.02170 1.93675 A6 1.63037 -0.00078 0.04323 -0.03730 0.00591 1.63628 A7 1.63455 -0.00082 0.04495 -0.03860 0.00634 1.64089 A8 1.95917 -0.00222 -0.01156 -0.00930 -0.02092 1.93824 A9 1.95914 -0.00222 -0.01153 -0.00932 -0.02091 1.93824 A10 1.95923 -0.00221 -0.01156 -0.00927 -0.02090 1.93834 A11 1.95911 -0.00221 -0.01154 -0.00928 -0.02088 1.93823 A12 1.96859 0.00777 0.00586 0.05753 0.06324 2.03183 A13 1.50913 0.00080 -0.04409 0.03796 -0.00612 1.50300 A14 1.50913 0.00080 -0.04409 0.03795 -0.00613 1.50300 D1 2.01960 -0.00358 0.00482 -0.03145 -0.02668 1.99293 D2 -2.01867 0.00358 -0.00484 0.03155 0.02675 -1.99192 D3 0.00041 0.00000 -0.00001 0.00003 0.00002 0.00043 D4 -2.01968 0.00359 -0.00484 0.03154 0.02675 -1.99294 D5 2.01874 -0.00359 0.00487 -0.03161 -0.02678 1.99196 D6 -0.00041 0.00000 0.00001 -0.00003 -0.00002 -0.00043 D7 -0.00041 0.00000 0.00001 -0.00003 -0.00002 -0.00043 D8 -2.02255 0.00346 -0.00602 0.03155 0.02558 -1.99697 D9 2.02158 -0.00345 0.00606 -0.03161 -0.02559 1.99599 D10 0.00041 0.00000 -0.00001 0.00003 0.00002 0.00043 D11 2.02249 -0.00346 0.00602 -0.03158 -0.02560 1.99689 D12 -2.02161 0.00346 -0.00608 0.03165 0.02562 -1.99600 Item Value Threshold Converged? Maximum Force 0.016386 0.000450 NO RMS Force 0.006993 0.000300 NO Maximum Displacement 0.118830 0.001800 NO RMS Displacement 0.048862 0.001200 NO Predicted change in Energy=-4.672046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.245468 8.736374 1.211962 2 13 0 2.125518 6.750730 1.865717 3 17 0 1.004457 6.391068 3.597430 4 13 0 3.674284 4.233720 0.198745 5 35 0 1.415092 5.245902 0.016776 6 35 0 4.388659 5.733434 2.043123 7 17 0 4.790957 4.582011 -1.523914 8 17 0 3.558691 2.257339 0.843919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093935 0.000000 3 Cl 3.568056 2.094030 0.000000 4 Al 4.831358 3.393054 4.830443 0.000000 5 Br 3.781718 2.487528 3.781681 2.482252 0.000000 6 Br 3.781765 2.487604 3.781690 2.482177 3.631236 7 Cl 5.587778 4.826749 6.621060 2.082263 3.769740 8 Cl 6.621020 4.825829 5.585128 2.082233 3.769707 6 7 8 6 Br 0.000000 7 Cl 3.769797 0.000000 8 Cl 3.769639 3.539663 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): 0.5253614 0.2993427 0.2860196 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 752.3617892118 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 3990. 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) = -2352.40484019 A.U. after 12 cycles Convg = 0.4342D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 17 0.001659372 -0.000237324 -0.002381099 2 13 -0.002598472 0.004230260 0.002822345 3 17 0.000271942 -0.002896055 0.000292584 4 13 0.001378072 -0.002281723 -0.001504304 5 35 0.002351014 0.000900691 0.002104544 6 35 -0.002921877 0.000028630 -0.001490041 7 17 0.001952061 0.003959754 -0.003811482 8 17 -0.002092112 -0.003704231 0.003967452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230260 RMS 0.002486545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005965110 RMS 0.002715725 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= -8.33D-03 DEPred=-4.67D-03 R= 1.78D+00 SS= 1.41D+00 RLast= 4.39D-01 DXNew= 8.4853D-01 1.3168D+00 Trust test= 1.78D+00 RLast= 4.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03283 0.07838 0.10998 0.14689 0.15070 Eigenvalues --- 0.15446 0.15834 0.15835 0.15902 0.15903 Eigenvalues --- 0.16814 0.17088 0.17699 0.18316 0.19101 Eigenvalues --- 0.20645 0.20927 0.24602 RFO step: Lambda=-1.37589434D-03 EMin= 3.28292286D-02 Quartic linear search produced a step of -0.02011. Iteration 1 RMS(Cart)= 0.02054513 RMS(Int)= 0.00026339 Iteration 2 RMS(Cart)= 0.00023231 RMS(Int)= 0.00010126 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95696 0.00062 0.00132 -0.00145 -0.00012 3.95684 R2 3.95714 0.00059 0.00132 -0.00155 -0.00023 3.95691 R3 4.70075 -0.00085 -0.00359 0.00859 0.00499 4.70574 R4 4.70089 -0.00085 -0.00359 0.00858 0.00498 4.70587 R5 4.69078 -0.00007 -0.00357 0.01361 0.01005 4.70083 R6 4.69063 -0.00006 -0.00357 0.01362 0.01006 4.70070 R7 3.93491 0.00486 0.00283 0.01800 0.02082 3.95573 R8 3.93485 0.00486 0.00283 0.01802 0.02085 3.95570 A1 2.03950 0.00534 -0.00133 0.03578 0.03445 2.07395 A2 1.93688 -0.00094 0.00044 -0.00771 -0.00740 1.92947 A3 1.93686 -0.00093 0.00044 -0.00762 -0.00732 1.92955 A4 1.93679 -0.00095 0.00044 -0.00777 -0.00746 1.92933 A5 1.93675 -0.00094 0.00044 -0.00769 -0.00738 1.92936 A6 1.63628 -0.00355 -0.00012 -0.01691 -0.01715 1.61913 A7 1.64089 -0.00392 -0.00013 -0.01930 -0.01951 1.62139 A8 1.93824 -0.00104 0.00042 -0.00830 -0.00806 1.93019 A9 1.93824 -0.00102 0.00042 -0.00815 -0.00790 1.93033 A10 1.93834 -0.00106 0.00042 -0.00838 -0.00814 1.93020 A11 1.93823 -0.00104 0.00042 -0.00826 -0.00802 1.93022 A12 2.03183 0.00597 -0.00127 0.03946 0.03819 2.07001 A13 1.50300 0.00374 0.00012 0.01811 0.01833 1.52133 A14 1.50300 0.00374 0.00012 0.01811 0.01833 1.52133 D1 1.99293 -0.00285 0.00054 -0.01790 -0.01727 1.97566 D2 -1.99192 0.00285 -0.00054 0.01789 0.01726 -1.97466 D3 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D4 -1.99294 0.00286 -0.00054 0.01798 0.01735 -1.97559 D5 1.99196 -0.00287 0.00054 -0.01796 -0.01732 1.97464 D6 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D7 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D8 -1.99697 0.00321 -0.00051 0.02013 0.01948 -1.97749 D9 1.99599 -0.00319 0.00051 -0.01986 -0.01922 1.97677 D10 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00038 D11 1.99689 -0.00320 0.00051 -0.02006 -0.01941 1.97748 D12 -1.99600 0.00317 -0.00052 0.01977 0.01912 -1.97688 Item Value Threshold Converged? Maximum Force 0.005965 0.000450 NO RMS Force 0.002716 0.000300 NO Maximum Displacement 0.050574 0.001800 NO RMS Displacement 0.020527 0.001200 NO Predicted change in Energy=-6.949636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.257179 8.740081 1.193835 2 13 0 2.116686 6.765193 1.875285 3 17 0 1.003243 6.370452 3.604119 4 13 0 3.682949 4.219434 0.189361 5 35 0 1.424494 5.249180 0.025009 6 35 0 4.377238 5.733201 2.037099 7 17 0 4.797180 4.608774 -1.539435 8 17 0 3.544155 2.244266 0.868484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093871 0.000000 3 Cl 3.605130 2.093906 0.000000 4 Al 4.845414 3.431677 4.844407 0.000000 5 Br 3.774375 2.490169 3.774219 2.487570 0.000000 6 Br 3.774529 2.490238 3.774319 2.487501 3.605756 7 Cl 5.566872 4.847215 6.629752 2.093283 3.772613 8 Cl 6.630066 4.846658 5.564652 2.093265 3.772787 6 7 8 6 Br 0.000000 7 Cl 3.772570 0.000000 8 Cl 3.772580 3.599868 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): 0.5227049 0.2979911 0.2879398 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 750.1149752044 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 3984. 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) = -2352.40586758 A.U. after 10 cycles Convg = 0.5469D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. 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 17 0.000976501 -0.000312583 -0.001358464 2 13 -0.001397311 0.002280781 0.001533687 3 17 0.000258180 -0.001687907 0.000019588 4 13 0.001520119 -0.002489955 -0.001663319 5 35 0.001701678 0.000448544 0.001325451 6 35 -0.001893458 -0.000137630 -0.001118601 7 17 -0.000109077 0.001851602 -0.000277413 8 17 -0.001056631 0.000047148 0.001539071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489955 RMS 0.001343355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003377103 RMS 0.001385098 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.03D-03 DEPred=-6.95D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 9.10D-02 DXNew= 1.4270D+00 2.7292D-01 Trust test= 1.48D+00 RLast= 9.10D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03283 0.05969 0.11317 0.11326 0.14689 Eigenvalues --- 0.15114 0.15470 0.15571 0.15572 0.15604 Eigenvalues --- 0.15605 0.17088 0.17140 0.18422 0.20056 Eigenvalues --- 0.20645 0.21073 0.24370 RFO step: Lambda=-2.01490111D-04 EMin= 3.28291747D-02 Quartic linear search produced a step of 0.99459. Iteration 1 RMS(Cart)= 0.02542006 RMS(Int)= 0.00050959 Iteration 2 RMS(Cart)= 0.00041096 RMS(Int)= 0.00027678 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95684 0.00021 -0.00012 -0.00119 -0.00131 3.95553 R2 3.95691 0.00020 -0.00023 -0.00128 -0.00151 3.95540 R3 4.70574 -0.00072 0.00496 0.00049 0.00543 4.71117 R4 4.70587 -0.00073 0.00495 0.00038 0.00531 4.71117 R5 4.70083 -0.00046 0.01000 -0.00044 0.00958 4.71040 R6 4.70070 -0.00046 0.01001 -0.00033 0.00970 4.71040 R7 3.95573 0.00051 0.02071 -0.01882 0.00189 3.95762 R8 3.95570 0.00053 0.02074 -0.01869 0.00205 3.95774 A1 2.07395 0.00318 0.03426 0.01325 0.04750 2.12146 A2 1.92947 -0.00064 -0.00736 -0.00339 -0.01112 1.91835 A3 1.92955 -0.00063 -0.00728 -0.00332 -0.01097 1.91858 A4 1.92933 -0.00064 -0.00742 -0.00340 -0.01119 1.91814 A5 1.92936 -0.00063 -0.00734 -0.00331 -0.01103 1.91834 A6 1.61913 -0.00189 -0.01706 -0.00430 -0.02166 1.59747 A7 1.62139 -0.00201 -0.01940 -0.00395 -0.02358 1.59780 A8 1.93019 -0.00067 -0.00801 -0.00315 -0.01163 1.91855 A9 1.93033 -0.00066 -0.00786 -0.00320 -0.01152 1.91881 A10 1.93020 -0.00068 -0.00810 -0.00324 -0.01181 1.91839 A11 1.93022 -0.00067 -0.00797 -0.00322 -0.01166 1.91856 A12 2.07001 0.00338 0.03798 0.01258 0.05056 2.12057 A13 1.52133 0.00195 0.01823 0.00413 0.02262 1.54396 A14 1.52133 0.00195 0.01823 0.00412 0.02262 1.54396 D1 1.97566 -0.00163 -0.01718 -0.00619 -0.02307 1.95259 D2 -1.97466 0.00164 0.01716 0.00616 0.02302 -1.95164 D3 0.00038 0.00000 -0.00005 -0.00001 -0.00006 0.00033 D4 -1.97559 0.00164 0.01725 0.00625 0.02321 -1.95238 D5 1.97464 -0.00165 -0.01723 -0.00624 -0.02318 1.95146 D6 -0.00038 0.00000 0.00005 0.00001 0.00006 -0.00033 D7 -0.00038 0.00000 0.00005 0.00001 0.00006 -0.00033 D8 -1.97749 0.00175 0.01938 0.00593 0.02494 -1.95255 D9 1.97677 -0.00174 -0.01911 -0.00590 -0.02465 1.95213 D10 0.00038 0.00000 -0.00005 -0.00001 -0.00006 0.00033 D11 1.97748 -0.00174 -0.01931 -0.00584 -0.02478 1.95270 D12 -1.97688 0.00174 0.01902 0.00587 0.02452 -1.95235 Item Value Threshold Converged? Maximum Force 0.003377 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.064291 0.001800 NO RMS Displacement 0.025325 0.001200 NO Predicted change in Energy=-4.159499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.275297 8.740201 1.167110 2 13 0 2.106664 6.781677 1.886228 3 17 0 1.004551 6.338869 3.609701 4 13 0 3.693751 4.201618 0.177599 5 35 0 1.437733 5.251967 0.034801 6 35 0 4.363232 5.731428 2.028196 7 17 0 4.796887 4.642795 -1.547069 8 17 0 3.525010 2.242025 0.897191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093175 0.000000 3 Cl 3.653415 2.093106 0.000000 4 Al 4.856941 3.477782 4.855818 0.000000 5 Br 3.761836 2.493043 3.761504 2.492637 0.000000 6 Br 3.762134 2.493046 3.761767 2.492635 3.572401 7 Cl 5.523940 4.857947 6.621991 2.094284 3.762621 8 Cl 6.622758 4.857813 5.522188 2.094348 3.763003 6 7 8 6 Br 0.000000 7 Cl 3.762405 0.000000 8 Cl 3.762675 3.654556 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): 0.5207568 0.2978496 0.2915455 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 749.1553401281 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 3980. 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) = -2352.40630823 A.U. after 10 cycles Convg = 0.4762D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000088056 -0.000034226 -0.000117630 2 13 0.000278131 -0.000429998 -0.000273445 3 17 0.000019087 -0.000144504 -0.000001365 4 13 -0.000095326 0.000138003 0.000075890 5 35 0.000384171 0.000058693 0.000258971 6 35 -0.000389320 -0.000053211 -0.000252912 7 17 -0.000218252 0.000080277 0.000309469 8 17 -0.000066547 0.000384966 0.000001021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429998 RMS 0.000219267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000462640 RMS 0.000228025 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.41D-04 DEPred=-4.16D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.4270D+00 3.3853D-01 Trust test= 1.06D+00 RLast= 1.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03283 0.05941 0.10486 0.11741 0.14689 Eigenvalues --- 0.15157 0.15236 0.15237 0.15241 0.15242 Eigenvalues --- 0.15501 0.17088 0.17546 0.18572 0.20169 Eigenvalues --- 0.20645 0.21170 0.24652 RFO step: Lambda=-1.00094429D-05 EMin= 3.28290851D-02 Quartic linear search produced a step of 0.02055. Iteration 1 RMS(Cart)= 0.00262182 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95553 0.00002 -0.00003 0.00037 0.00035 3.95587 R2 3.95540 0.00002 -0.00003 0.00040 0.00036 3.95576 R3 4.71117 -0.00045 0.00011 -0.00372 -0.00361 4.70756 R4 4.71117 -0.00046 0.00011 -0.00383 -0.00372 4.70745 R5 4.71040 -0.00046 0.00020 -0.00377 -0.00357 4.70683 R6 4.71040 -0.00044 0.00020 -0.00366 -0.00346 4.70693 R7 3.95762 -0.00035 0.00004 -0.00119 -0.00115 3.95647 R8 3.95774 -0.00035 0.00004 -0.00121 -0.00116 3.95658 A1 2.12146 0.00028 0.00098 0.00077 0.00175 2.12321 A2 1.91835 -0.00015 -0.00023 -0.00049 -0.00072 1.91763 A3 1.91858 -0.00014 -0.00023 -0.00047 -0.00070 1.91788 A4 1.91814 -0.00015 -0.00023 -0.00046 -0.00069 1.91745 A5 1.91834 -0.00014 -0.00023 -0.00040 -0.00064 1.91770 A6 1.59747 0.00028 -0.00045 0.00109 0.00064 1.59811 A7 1.59780 0.00027 -0.00048 0.00107 0.00058 1.59838 A8 1.91855 -0.00014 -0.00024 -0.00045 -0.00069 1.91786 A9 1.91881 -0.00015 -0.00024 -0.00052 -0.00076 1.91805 A10 1.91839 -0.00015 -0.00024 -0.00051 -0.00076 1.91763 A11 1.91856 -0.00016 -0.00024 -0.00054 -0.00078 1.91778 A12 2.12057 0.00031 0.00104 0.00095 0.00198 2.12255 A13 1.54396 -0.00027 0.00047 -0.00108 -0.00061 1.54335 A14 1.54396 -0.00027 0.00047 -0.00108 -0.00061 1.54335 D1 1.95259 -0.00007 -0.00047 -0.00016 -0.00064 1.95195 D2 -1.95164 0.00006 0.00047 0.00006 0.00053 -1.95111 D3 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D4 -1.95238 0.00007 0.00048 0.00018 0.00066 -1.95172 D5 1.95146 -0.00007 -0.00048 -0.00011 -0.00058 1.95088 D6 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D7 -0.00033 0.00000 0.00000 0.00002 0.00002 -0.00031 D8 -1.95255 0.00008 0.00051 0.00022 0.00072 -1.95183 D9 1.95213 -0.00008 -0.00051 -0.00023 -0.00073 1.95140 D10 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D11 1.95270 -0.00007 -0.00051 -0.00016 -0.00067 1.95204 D12 -1.95235 0.00008 0.00050 0.00021 0.00071 -1.95164 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.006212 0.001800 NO RMS Displacement 0.002622 0.001200 NO Predicted change in Energy=-5.177287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.277303 8.738224 1.164633 2 13 0 2.107613 6.780153 1.885269 3 17 0 1.005760 6.335582 3.608689 4 13 0 3.692952 4.202897 0.178396 5 35 0 1.438453 5.251970 0.035237 6 35 0 4.362597 5.731234 2.027682 7 17 0 4.795344 4.645952 -1.545524 8 17 0 3.523102 2.244568 0.899376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093359 0.000000 3 Cl 3.655533 2.093299 0.000000 4 Al 4.852413 3.474042 4.851418 0.000000 5 Br 3.759410 2.491132 3.759122 2.490747 0.000000 6 Br 3.759693 2.491077 3.759411 2.490802 3.570735 7 Cl 5.516536 4.852737 6.616775 2.093673 3.759626 8 Cl 6.617397 4.852538 5.514869 2.093732 3.759916 6 7 8 6 Br 0.000000 7 Cl 3.759376 0.000000 8 Cl 3.759610 3.655514 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): 0.5207978 0.2983418 0.2921626 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 749.5369441064 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 3980. 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) = -2352.40631592 A.U. after 7 cycles Convg = 0.5304D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000043591 -0.000043641 -0.000049757 2 13 0.000152575 -0.000232267 -0.000141403 3 17 0.000024238 -0.000065658 -0.000026682 4 13 -0.000077823 0.000112995 0.000060240 5 35 0.000093993 0.000021376 0.000070314 6 35 -0.000108911 0.000000463 -0.000053786 7 17 -0.000085075 0.000056235 0.000118861 8 17 -0.000042587 0.000150497 0.000022213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232267 RMS 0.000093551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000253498 RMS 0.000129711 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.69D-06 DEPred=-5.18D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 8.41D-03 DXNew= 1.4270D+00 2.5224D-02 Trust test= 1.49D+00 RLast= 8.41D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.03283 0.05837 0.07266 0.11743 0.14688 Eigenvalues --- 0.15165 0.15239 0.15241 0.15244 0.15245 Eigenvalues --- 0.15501 0.16957 0.17088 0.17548 0.18590 Eigenvalues --- 0.20626 0.20646 0.23385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.80407010D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94121 -0.94121 Iteration 1 RMS(Cart)= 0.00319457 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95587 -0.00002 0.00033 -0.00027 0.00006 3.95593 R2 3.95576 -0.00002 0.00034 -0.00029 0.00006 3.95582 R3 4.70756 -0.00020 -0.00340 -0.00010 -0.00350 4.70406 R4 4.70745 -0.00021 -0.00350 -0.00019 -0.00370 4.70376 R5 4.70683 -0.00019 -0.00336 0.00000 -0.00336 4.70347 R6 4.70693 -0.00018 -0.00326 0.00009 -0.00317 4.70377 R7 3.95647 -0.00013 -0.00109 0.00018 -0.00091 3.95556 R8 3.95658 -0.00013 -0.00110 0.00019 -0.00090 3.95568 A1 2.12321 0.00015 0.00165 -0.00019 0.00146 2.12466 A2 1.91763 -0.00010 -0.00068 -0.00019 -0.00087 1.91676 A3 1.91788 -0.00009 -0.00065 -0.00017 -0.00083 1.91706 A4 1.91745 -0.00010 -0.00065 -0.00017 -0.00082 1.91662 A5 1.91770 -0.00009 -0.00060 -0.00013 -0.00073 1.91697 A6 1.59811 0.00025 0.00060 0.00123 0.00184 1.59995 A7 1.59838 0.00024 0.00054 0.00115 0.00169 1.60007 A8 1.91786 -0.00010 -0.00065 -0.00016 -0.00081 1.91705 A9 1.91805 -0.00010 -0.00072 -0.00021 -0.00092 1.91712 A10 1.91763 -0.00010 -0.00071 -0.00021 -0.00092 1.91671 A11 1.91778 -0.00010 -0.00074 -0.00022 -0.00096 1.91682 A12 2.12255 0.00017 0.00187 -0.00005 0.00182 2.12437 A13 1.54335 -0.00025 -0.00057 -0.00119 -0.00176 1.54158 A14 1.54335 -0.00025 -0.00057 -0.00119 -0.00176 1.54158 D1 1.95195 -0.00002 -0.00060 0.00026 -0.00034 1.95161 D2 -1.95111 0.00001 0.00050 -0.00034 0.00016 -1.95094 D3 0.00031 0.00000 -0.00002 -0.00002 -0.00003 0.00028 D4 -1.95172 0.00002 0.00062 -0.00024 0.00038 -1.95135 D5 1.95088 -0.00002 -0.00055 0.00030 -0.00025 1.95063 D6 -0.00031 0.00000 0.00002 0.00002 0.00003 -0.00028 D7 -0.00031 0.00000 0.00002 0.00002 0.00003 -0.00028 D8 -1.95183 0.00003 0.00068 -0.00019 0.00049 -1.95134 D9 1.95140 -0.00003 -0.00069 0.00020 -0.00049 1.95091 D10 0.00031 0.00000 -0.00002 -0.00002 -0.00003 0.00028 D11 1.95204 -0.00002 -0.00063 0.00023 -0.00039 1.95164 D12 -1.95164 0.00003 0.00067 -0.00022 0.00045 -1.95119 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.007072 0.001800 NO RMS Displacement 0.003194 0.001200 NO Predicted change in Energy=-2.992942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.279582 8.735448 1.161939 2 13 0 2.109024 6.777892 1.883854 3 17 0 1.007412 6.331929 3.607105 4 13 0 3.691702 4.204893 0.179636 5 35 0 1.438268 5.251851 0.035126 6 35 0 4.362796 5.731225 2.027797 7 17 0 4.793491 4.649694 -1.543636 8 17 0 3.520850 2.247648 0.901936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093389 0.000000 3 Cl 3.657069 2.093329 0.000000 4 Al 4.846125 3.468364 4.845332 0.000000 5 Br 3.756723 2.489279 3.756493 2.488969 0.000000 6 Br 3.756973 2.489121 3.756816 2.489127 3.571191 7 Cl 5.507564 4.845955 6.610178 2.093193 3.756675 8 Cl 6.610590 4.845671 5.506057 2.093256 3.756826 6 7 8 6 Br 0.000000 7 Cl 3.756374 0.000000 8 Cl 3.756561 3.656538 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): 0.5205533 0.2989828 0.2928111 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 749.9963355437 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 3980. 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) = -2352.40631918 A.U. after 7 cycles Convg = 0.4319D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000010342 0.000000205 -0.000011137 2 13 0.000016971 -0.000016953 -0.000002246 3 17 -0.000001021 -0.000011707 -0.000000912 4 13 -0.000021021 0.000023802 0.000006296 5 35 -0.000095281 -0.000008730 -0.000059385 6 35 0.000082683 0.000027531 0.000073362 7 17 0.000026385 0.000031004 -0.000040514 8 17 -0.000019060 -0.000045152 0.000034536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095281 RMS 0.000037942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106113 RMS 0.000042716 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.26D-06 DEPred=-2.99D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 8.59D-03 DXNew= 1.4270D+00 2.5781D-02 Trust test= 1.09D+00 RLast= 8.59D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03282 0.05979 0.07011 0.11731 0.14222 Eigenvalues --- 0.14726 0.15243 0.15259 0.15260 0.15261 Eigenvalues --- 0.15336 0.15499 0.17088 0.17538 0.18582 Eigenvalues --- 0.20599 0.20646 0.24224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.41652372D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61835 -1.18778 0.56943 Iteration 1 RMS(Cart)= 0.00080766 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95593 0.00000 -0.00016 0.00015 -0.00001 3.95592 R2 3.95582 0.00000 -0.00017 0.00015 -0.00002 3.95579 R3 4.70406 0.00003 -0.00011 0.00024 0.00013 4.70419 R4 4.70376 0.00002 -0.00017 0.00018 0.00001 4.70377 R5 4.70347 0.00003 -0.00004 0.00025 0.00021 4.70368 R6 4.70377 0.00004 0.00001 0.00031 0.00032 4.70409 R7 3.95556 0.00005 0.00010 0.00010 0.00019 3.95576 R8 3.95568 0.00006 0.00011 0.00010 0.00021 3.95589 A1 2.12466 0.00003 -0.00010 0.00045 0.00035 2.12501 A2 1.91676 -0.00003 -0.00013 -0.00017 -0.00029 1.91647 A3 1.91706 -0.00003 -0.00011 -0.00015 -0.00027 1.91679 A4 1.91662 -0.00003 -0.00011 -0.00016 -0.00027 1.91635 A5 1.91697 -0.00003 -0.00009 -0.00013 -0.00022 1.91675 A6 1.59995 0.00011 0.00077 0.00005 0.00082 1.60076 A7 1.60007 0.00010 0.00072 0.00002 0.00073 1.60080 A8 1.91705 -0.00003 -0.00011 -0.00015 -0.00026 1.91679 A9 1.91712 -0.00003 -0.00014 -0.00017 -0.00031 1.91682 A10 1.91671 -0.00003 -0.00014 -0.00018 -0.00032 1.91640 A11 1.91682 -0.00003 -0.00015 -0.00018 -0.00033 1.91649 A12 2.12437 0.00004 0.00000 0.00052 0.00051 2.12489 A13 1.54158 -0.00010 -0.00074 -0.00003 -0.00078 1.54081 A14 1.54158 -0.00010 -0.00074 -0.00003 -0.00078 1.54081 D1 1.95161 0.00001 0.00015 -0.00019 -0.00003 1.95158 D2 -1.95094 -0.00001 -0.00020 0.00014 -0.00006 -1.95101 D3 0.00028 0.00000 -0.00001 -0.00001 -0.00002 0.00025 D4 -1.95135 0.00000 -0.00014 0.00020 0.00006 -1.95129 D5 1.95063 0.00001 0.00018 -0.00016 0.00002 1.95065 D6 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00025 D7 -0.00028 0.00000 0.00001 0.00001 0.00002 -0.00025 D8 -1.95134 0.00000 -0.00011 0.00022 0.00011 -1.95123 D9 1.95091 0.00000 0.00011 -0.00021 -0.00009 1.95082 D10 0.00028 0.00000 -0.00001 -0.00001 -0.00002 0.00025 D11 1.95164 0.00000 0.00014 -0.00020 -0.00006 1.95158 D12 -1.95119 0.00000 -0.00012 0.00019 0.00007 -1.95112 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001898 0.001800 NO RMS Displacement 0.000808 0.001200 YES Predicted change in Energy=-1.345653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.280116 8.734789 1.161303 2 13 0 2.109352 6.777383 1.883559 3 17 0 1.007779 6.331122 3.606742 4 13 0 3.691410 4.205338 0.179891 5 35 0 1.437638 5.251742 0.034755 6 35 0 4.363376 5.731339 2.028238 7 17 0 4.793175 4.650698 -1.543378 8 17 0 3.520280 2.248168 0.902648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093383 0.000000 3 Cl 3.657407 2.093316 0.000000 4 Al 4.844673 3.467104 4.843980 0.000000 5 Br 3.756394 2.489348 3.756185 2.489079 0.000000 6 Br 3.756629 2.489128 3.756520 2.489299 3.572664 7 Cl 5.505503 4.844542 6.608841 2.093296 3.756513 8 Cl 6.609172 4.844243 5.504116 2.093364 3.756606 6 7 8 6 Br 0.000000 7 Cl 3.756189 0.000000 8 Cl 3.756360 3.657247 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): 0.5202590 0.2991163 0.2928914 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 750.0498928059 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 679 LenP2D= 3980. 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) = -2352.40631946 A.U. after 6 cycles Convg = 0.3071D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000004907 0.000009000 -0.000004959 2 13 0.000008398 -0.000003851 0.000002355 3 17 -0.000006666 -0.000003638 0.000006258 4 13 -0.000006008 0.000000810 -0.000005151 5 35 -0.000026242 -0.000003647 -0.000019199 6 35 0.000022531 0.000008291 0.000023560 7 17 0.000010561 0.000009228 -0.000013157 8 17 -0.000007480 -0.000016193 0.000010293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026242 RMS 0.000011861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022291 RMS 0.000010885 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.86D-07 DEPred=-1.35D-07 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.93D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.03279 0.05711 0.07394 0.10444 0.11780 Eigenvalues --- 0.14753 0.15239 0.15268 0.15268 0.15269 Eigenvalues --- 0.15389 0.15498 0.17088 0.17533 0.18589 Eigenvalues --- 0.19272 0.20645 0.20662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.21937460D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46623 -0.59628 0.22913 -0.09907 Iteration 1 RMS(Cart)= 0.00021331 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95592 0.00001 0.00002 0.00003 0.00005 3.95597 R2 3.95579 0.00001 0.00002 0.00003 0.00005 3.95584 R3 4.70419 0.00001 0.00016 0.00001 0.00017 4.70436 R4 4.70377 0.00001 0.00012 -0.00003 0.00009 4.70386 R5 4.70368 0.00001 0.00018 -0.00003 0.00015 4.70383 R6 4.70409 0.00002 0.00022 0.00002 0.00024 4.70433 R7 3.95576 0.00002 0.00009 0.00000 0.00010 3.95585 R8 3.95589 0.00002 0.00010 0.00000 0.00010 3.95599 A1 2.12501 0.00001 0.00015 -0.00003 0.00012 2.12513 A2 1.91647 -0.00001 -0.00010 0.00000 -0.00010 1.91637 A3 1.91679 -0.00001 -0.00009 0.00001 -0.00008 1.91672 A4 1.91635 -0.00001 -0.00009 0.00000 -0.00009 1.91626 A5 1.91675 0.00000 -0.00007 0.00002 -0.00005 1.91669 A6 1.60076 0.00002 0.00021 0.00001 0.00021 1.60098 A7 1.60080 0.00002 0.00018 0.00000 0.00018 1.60099 A8 1.91679 -0.00001 -0.00008 0.00001 -0.00007 1.91672 A9 1.91682 -0.00001 -0.00010 0.00000 -0.00009 1.91672 A10 1.91640 -0.00001 -0.00010 0.00000 -0.00011 1.91629 A11 1.91649 -0.00001 -0.00011 -0.00001 -0.00011 1.91637 A12 2.12489 0.00001 0.00020 -0.00001 0.00019 2.12508 A13 1.54081 -0.00002 -0.00019 -0.00001 -0.00020 1.54061 A14 1.54081 -0.00002 -0.00019 -0.00001 -0.00020 1.54061 D1 1.95158 0.00000 -0.00003 0.00000 -0.00003 1.95155 D2 -1.95101 0.00000 0.00000 -0.00003 -0.00003 -1.95104 D3 0.00025 0.00000 -0.00001 -0.00001 -0.00002 0.00023 D4 -1.95129 0.00000 0.00004 0.00001 0.00005 -1.95123 D5 1.95065 0.00000 -0.00002 0.00002 0.00000 1.95065 D6 -0.00025 0.00000 0.00001 0.00001 0.00002 -0.00023 D7 -0.00025 0.00000 0.00001 0.00001 0.00002 -0.00023 D8 -1.95123 0.00000 0.00006 0.00001 0.00007 -1.95115 D9 1.95082 0.00000 -0.00005 0.00001 -0.00005 1.95078 D10 0.00025 0.00000 -0.00001 -0.00001 -0.00002 0.00023 D11 1.95158 0.00000 -0.00004 0.00000 -0.00004 1.95154 D12 -1.95112 0.00000 0.00004 -0.00002 0.00003 -1.95109 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-1.897455D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0934 -DE/DX = 0.0 ! ! R2 R(2,3) 2.0933 -DE/DX = 0.0 ! ! R3 R(2,5) 2.4893 -DE/DX = 0.0 ! ! R4 R(2,6) 2.4891 -DE/DX = 0.0 ! ! R5 R(4,5) 2.4891 -DE/DX = 0.0 ! ! R6 R(4,6) 2.4893 -DE/DX = 0.0 ! ! R7 R(4,7) 2.0933 -DE/DX = 0.0 ! ! R8 R(4,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.7542 -DE/DX = 0.0 ! ! A2 A(1,2,5) 109.8056 -DE/DX = 0.0 ! ! A3 A(1,2,6) 109.8241 -DE/DX = 0.0 ! ! A4 A(3,2,5) 109.7987 -DE/DX = 0.0 ! ! A5 A(3,2,6) 109.8216 -DE/DX = 0.0 ! ! A6 A(5,2,6) 91.717 -DE/DX = 0.0 ! ! A7 A(5,4,6) 91.7193 -DE/DX = 0.0 ! ! A8 A(5,4,7) 109.8238 -DE/DX = 0.0 ! ! A9 A(5,4,8) 109.8256 -DE/DX = 0.0 ! ! A10 A(6,4,7) 109.8014 -DE/DX = 0.0 ! ! A11 A(6,4,8) 109.8066 -DE/DX = 0.0 ! ! A12 A(7,4,8) 121.7471 -DE/DX = 0.0 ! ! A13 A(2,5,4) 88.2818 -DE/DX = 0.0 ! ! A14 A(2,6,4) 88.2818 -DE/DX = 0.0 ! ! D1 D(1,2,5,4) 111.8173 -DE/DX = 0.0 ! ! D2 D(3,2,5,4) -111.7844 -DE/DX = 0.0 ! ! D3 D(6,2,5,4) 0.0145 -DE/DX = 0.0 ! ! D4 D(1,2,6,4) -111.8005 -DE/DX = 0.0 ! ! D5 D(3,2,6,4) 111.7637 -DE/DX = 0.0 ! ! D6 D(5,2,6,4) -0.0145 -DE/DX = 0.0 ! ! D7 D(6,4,5,2) -0.0145 -DE/DX = 0.0 ! ! D8 D(7,4,5,2) -111.797 -DE/DX = 0.0 ! ! D9 D(8,4,5,2) 111.7739 -DE/DX = 0.0 ! ! D10 D(5,4,6,2) 0.0145 -DE/DX = 0.0 ! ! D11 D(7,4,6,2) 111.8172 -DE/DX = 0.0 ! ! D12 D(8,4,6,2) -111.791 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.280116 8.734789 1.161303 2 13 0 2.109352 6.777383 1.883559 3 17 0 1.007779 6.331122 3.606742 4 13 0 3.691410 4.205338 0.179891 5 35 0 1.437638 5.251742 0.034755 6 35 0 4.363376 5.731339 2.028238 7 17 0 4.793175 4.650698 -1.543378 8 17 0 3.520280 2.248168 0.902648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093383 0.000000 3 Cl 3.657407 2.093316 0.000000 4 Al 4.844673 3.467104 4.843980 0.000000 5 Br 3.756394 2.489348 3.756185 2.489079 0.000000 6 Br 3.756629 2.489128 3.756520 2.489299 3.572664 7 Cl 5.505503 4.844542 6.608841 2.093296 3.756513 8 Cl 6.609172 4.844243 5.504116 2.093364 3.756606 6 7 8 6 Br 0.000000 7 Cl 3.756189 0.000000 8 Cl 3.756360 3.657247 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): 0.5202590 0.2991163 0.2928914 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53734-101.53734-101.53732-101.53732 -56.15904 Alpha occ. eigenvalues -- -56.15902 -9.47113 -9.47111 -9.47109 -9.47108 Alpha occ. eigenvalues -- -7.23077 -7.23076 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24813 -4.24812 -2.80224 Alpha occ. eigenvalues -- -2.80223 -2.80141 -2.80140 -2.79924 -2.79922 Alpha occ. eigenvalues -- -0.85445 -0.84202 -0.83147 -0.83135 -0.83026 Alpha occ. eigenvalues -- -0.82360 -0.49397 -0.48450 -0.43060 -0.42576 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40318 -0.38050 -0.37062 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06863 -0.06242 -0.03017 0.01474 0.01670 Alpha virt. eigenvalues -- 0.02761 0.02923 0.04715 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16252 0.17931 0.18190 Alpha virt. eigenvalues -- 0.21434 0.32020 0.32838 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34033 0.34115 0.34782 0.41244 0.43199 Alpha virt. eigenvalues -- 0.43426 0.43573 0.45082 0.45510 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50687 0.53935 0.55141 Alpha virt. eigenvalues -- 0.55990 0.57301 0.59709 0.60596 0.61076 Alpha virt. eigenvalues -- 0.61902 0.62566 0.62893 0.64008 0.67434 Alpha virt. eigenvalues -- 0.68136 0.68426 0.79570 0.84945 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89335 0.90278 0.91717 0.92676 Alpha virt. eigenvalues -- 0.94967 0.95385 0.98992 1.01990 1.20473 Alpha virt. eigenvalues -- 1.21266 1.27176 1.27705 19.05629 19.81347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828061 0.412341 -0.017309 -0.004219 -0.017820 -0.017813 2 Al 0.412341 11.303470 0.412367 -0.036911 0.213292 0.213445 3 Cl -0.017309 0.412367 16.828001 -0.004217 -0.017832 -0.017820 4 Al -0.004219 -0.036911 -0.004217 11.303479 0.213454 0.213300 5 Br -0.017820 0.213292 -0.017832 0.213454 6.815805 -0.047377 6 Br -0.017813 0.213445 -0.017820 0.213300 -0.047377 6.815805 7 Cl 0.000047 -0.004216 -0.000001 0.412380 -0.017818 -0.017830 8 Cl -0.000001 -0.004220 0.000048 0.412347 -0.017815 -0.017822 7 8 1 Cl 0.000047 -0.000001 2 Al -0.004216 -0.004220 3 Cl -0.000001 0.000048 4 Al 0.412380 0.412347 5 Br -0.017818 -0.017815 6 Br -0.017830 -0.017822 7 Cl 16.827990 -0.017317 8 Cl -0.017317 16.828064 Mulliken atomic charges: 1 1 Cl -0.183286 2 Al 0.490432 3 Cl -0.183235 4 Al 0.490386 5 Br -0.123889 6 Br -0.123889 7 Cl -0.183235 8 Cl -0.183285 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183286 2 Al 0.490432 3 Cl -0.183235 4 Al 0.490386 5 Br -0.123889 6 Br -0.123889 7 Cl -0.183235 8 Cl -0.183285 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 18623.1995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0008 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.7971 YY= -114.8235 ZZ= -111.4258 XY= 1.6223 XZ= 4.9059 YZ= 0.1900 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5517 YY= -3.4747 ZZ= -0.0770 XY= 1.6223 XZ= 4.9059 YZ= 0.1900 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -937.9613 YYY= -1891.6777 ZZZ= -344.8750 XYY= -315.2387 XXY= -582.5402 XXZ= -82.7553 XZZ= -313.0577 YZZ= -611.4823 YYZ= -116.3867 XYZ= 29.1610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6654.8749 YYYY= -22958.9378 ZZZZ= -2172.4237 XXXY= -4800.2740 XXXZ= -535.5498 YYYX= -4998.4921 YYYZ= -2242.9391 ZZZX= -666.0156 ZZZY= -2197.9527 XXYY= -4670.8481 XXZZ= -1455.2872 YYZZ= -4064.8399 XXYZ= -551.9883 YYXZ= -64.0680 ZZXY= -1592.9044 N-N= 7.500498928059D+02 E-N=-7.084776339864D+03 KE= 2.329847278907D+03 1|1|UNPC-CHWS-126|FOpt|RB3LYP|Gen|Al2Br2Cl4|ABC08|16-Oct-2012|0||# opt b3lyp/gen nosymm geom=connectivity gfinput pseudo=cards||NEWisomer2|| 0,1|Cl,2.2801156183,8.7347891538,1.1613025056|Al,2.1093523549,6.777382 9279,1.8835588532|Cl,1.0077791593,6.3311219635,3.6067417985|Al,3.69140 99923,4.2053375986,0.1798905974|Br,1.4376378554,5.2517420791,0.0347550 872|Br,4.3633755898,5.7313391426,2.0282384899|Cl,4.7931750766,4.650698 3851,-1.5433778811|Cl,3.5202796134,2.2481684894,0.9026478592||Version= EM64W-G09RevC.01|HF=-2352.4063195|RMSD=3.071e-009|RMSF=1.186e-005|Dipo le=-0.0000545,0.00033,0.0000023|Quadrupole=2.6405825,-2.5833208,-0.057 2617,1.2061633,3.6473795,0.1412786|PG=C01 [X(Al2Br2Cl4)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 7 minutes 23.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 15:54:49 2012.