Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=H:\2nd Yr Inorganic Comp\Al2_2_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Al2_2 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.06158 0.1638 -0.04932 Al -0.99799 0.16663 -0.04932 Cl -2.31571 0.39879 -1.66011 Cl 2.23596 0.3707 1.67199 Cl 0.03739 -0.88883 -0.04932 Cl 0.03606 0.89366 -0.04932 Br -2.62782 0.45377 1.94299 Br 2.44682 0.40785 -2.0797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.094 estimate D2E/DX2 ! ! R2 R(1,5) 1.4687 estimate D2E/DX2 ! ! R3 R(1,6) 1.2587 estimate D2E/DX2 ! ! R4 R(1,8) 2.47 estimate D2E/DX2 ! ! R5 R(2,3) 2.094 estimate D2E/DX2 ! ! R6 R(2,5) 1.4785 estimate D2E/DX2 ! ! R7 R(2,6) 1.264 estimate D2E/DX2 ! ! R8 R(2,7) 2.59 estimate D2E/DX2 ! ! A1 A(4,1,5) 117.5107 estimate D2E/DX2 ! ! A2 A(4,1,6) 113.5552 estimate D2E/DX2 ! ! A3 A(4,1,8) 110.5741 estimate D2E/DX2 ! ! A4 A(5,1,6) 81.2238 estimate D2E/DX2 ! ! A5 A(5,1,8) 117.5107 estimate D2E/DX2 ! ! A6 A(6,1,8) 113.5552 estimate D2E/DX2 ! ! A7 A(3,2,5) 121.3198 estimate D2E/DX2 ! ! A8 A(3,2,6) 116.8086 estimate D2E/DX2 ! ! A9 A(3,2,7) 100.57 estimate D2E/DX2 ! ! A10 A(5,2,6) 80.6611 estimate D2E/DX2 ! ! A11 A(5,2,7) 121.3198 estimate D2E/DX2 ! ! A12 A(6,2,7) 116.8086 estimate D2E/DX2 ! ! A13 A(1,5,2) 88.6651 estimate D2E/DX2 ! ! A14 A(1,6,2) 109.45 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 112.0562 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -112.0562 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -116.2678 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 116.2678 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 115.7832 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,5,1) -115.7832 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -120.4731 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,6,1) 120.4731 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.061578 0.163796 -0.049321 2 13 0 -0.997987 0.166631 -0.049321 3 17 0 -2.315707 0.398785 -1.660108 4 17 0 2.235962 0.370698 1.671995 5 17 0 0.037387 -0.888832 -0.049321 6 17 0 0.036056 0.893656 -0.049321 7 35 0 -2.627816 0.453772 1.942991 8 35 0 2.446823 0.407847 -2.079699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.059567 0.000000 3 Cl 3.749120 2.094019 0.000000 4 Cl 2.094019 3.669196 5.641045 0.000000 5 Cl 1.468670 1.478513 3.128840 3.063180 0.000000 6 Cl 1.258725 1.264046 2.893150 2.841830 1.782488 7 Br 4.202977 2.590000 3.617009 4.872030 3.588203 8 Br 2.470000 4.005912 4.780986 3.757798 3.407226 6 7 8 6 Cl 0.000000 7 Br 3.355446 0.000000 8 Br 3.189082 6.475809 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.957769 0.535127 0.114699 2 13 0 -0.837066 -0.474826 0.134110 3 17 0 -1.197646 -2.526043 -0.083621 4 17 0 1.135127 2.610016 -0.105064 5 17 0 0.075090 0.038577 1.178328 6 17 0 0.057247 0.028312 -0.604042 7 35 0 -3.237087 0.460716 -0.135629 8 35 0 3.158343 -0.556390 -0.144078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8685301 0.2777371 0.2226550 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 13 No pseudopotential on this center. 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 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 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 0.1398310000D+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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 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 **** 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 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.1584949119 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.36D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -568.260971651 A.U. after 14 cycles NFock= 14 Conv=0.16D-08 -V/T= 2.0842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.20920 -56.20846 -4.45077 -4.44575 -3.02721 Alpha occ. eigenvalues -- -3.01285 -2.98398 -2.97707 -2.95457 -2.95150 Alpha occ. eigenvalues -- -1.37627 -1.03554 -0.86039 -0.84414 -0.79930 Alpha occ. eigenvalues -- -0.76038 -0.74351 -0.72981 -0.71703 -0.64488 Alpha occ. eigenvalues -- -0.56780 -0.44157 -0.41567 -0.40982 -0.38704 Alpha occ. eigenvalues -- -0.36754 -0.36624 -0.36061 -0.35708 -0.33639 Alpha occ. eigenvalues -- -0.31218 -0.30955 -0.29384 -0.28971 Alpha virt. eigenvalues -- -0.06723 -0.01292 -0.00071 0.00492 0.02872 Alpha virt. eigenvalues -- 0.03673 0.05089 0.06903 0.09351 0.10792 Alpha virt. eigenvalues -- 0.13913 0.14407 0.14954 0.20749 0.21482 Alpha virt. eigenvalues -- 0.24212 0.26413 0.30973 0.32590 0.41301 Alpha virt. eigenvalues -- 0.41569 0.42974 0.45265 0.49978 0.53083 Alpha virt. eigenvalues -- 0.53965 0.54478 0.54935 0.57048 0.58593 Alpha virt. eigenvalues -- 0.61308 0.63421 0.64451 0.73059 0.75219 Alpha virt. eigenvalues -- 0.76362 0.77744 0.79672 0.83783 0.94044 Alpha virt. eigenvalues -- 0.96054 1.15571 1.63430 1.98179 8.66598 Alpha virt. eigenvalues -- 9.28751 13.80319 18.89941 19.07794 20.09394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 14.327839 -0.200996 -0.018218 0.459443 -0.412319 0.046652 2 Al -0.200996 14.287045 0.469186 -0.013026 -0.379500 0.040234 3 Cl -0.018218 0.469186 6.718352 -0.000033 -0.012139 -0.031644 4 Cl 0.459443 -0.013026 -0.000033 6.720627 -0.014361 -0.036187 5 Cl -0.412319 -0.379500 -0.012139 -0.014361 6.427618 -0.447735 6 Cl 0.046652 0.040234 -0.031644 -0.036187 -0.447735 5.463183 7 Br -0.036152 0.404812 -0.027616 -0.000005 -0.010022 -0.019921 8 Br 0.418107 -0.026669 -0.000021 -0.017623 -0.013127 -0.025242 7 8 1 Al -0.036152 0.418107 2 Al 0.404812 -0.026669 3 Cl -0.027616 -0.000021 4 Cl -0.000005 -0.017623 5 Cl -0.010022 -0.013127 6 Cl -0.019921 -0.025242 7 Br 6.970030 -0.000033 8 Br -0.000033 6.893613 Mulliken charges: 1 1 Al -1.584355 2 Al -1.581086 3 Cl -0.097867 4 Cl -0.098835 5 Cl 1.861584 6 Cl 2.010659 7 Br -0.281095 8 Br -0.229005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.584355 2 Al -1.581086 3 Cl -0.097867 4 Cl -0.098835 5 Cl 1.861584 6 Cl 2.010659 7 Br -0.281095 8 Br -0.229005 Electronic spatial extent (au): = 1315.7393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0711 Y= 0.0881 Z= 1.1897 Tot= 1.6033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4599 YY= -112.1522 ZZ= -95.5313 XY= -2.1524 XZ= 0.0461 YZ= 0.1189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4121 YY= -1.1044 ZZ= 15.5165 XY= -2.1524 XZ= 0.0461 YZ= 0.1189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1933 YYY= -4.6071 ZZZ= -7.1304 XYY= 0.0461 XXY= -1.3736 XXZ= -0.2645 XZZ= 0.3396 YZZ= -0.8094 YYZ= -1.8781 XYZ= 1.3267 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2575.2416 YYYY= -1234.8214 ZZZZ= -245.6933 XXXY= -96.4017 XXXZ= 0.5023 YYYX= -129.0559 YYYZ= 1.3065 ZZZX= -0.3990 ZZZY= 0.6570 XXYY= -616.3260 XXZZ= -442.1460 YYZZ= -235.2601 XXYZ= 1.1148 YYXZ= 0.2579 ZZXY= -29.5427 N-N= 4.321584949119D+02 E-N=-2.186982719231D+03 KE= 5.241212433685D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2312. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 2.387067765 -0.553836441 -0.024157113 2 13 -2.346667046 -0.548207127 0.028214199 3 17 -0.000747635 -0.006057802 -0.010262291 4 17 0.006795708 -0.005736093 0.007943937 5 17 -0.026116104 -1.955892730 -0.000026165 6 17 -0.032741643 3.085109348 0.000415224 7 35 0.030928499 -0.008247526 -0.025570984 8 35 -0.018519544 -0.007131630 0.023443193 ------------------------------------------------------------------- Cartesian Forces: Max 3.085109348 RMS 1.023915303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.077749428 RMS 0.613649310 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 --- 0.05989 0.07539 0.12619 0.16950 0.17781 Eigenvalues --- 0.18038 0.18205 0.18964 0.20525 0.21134 Eigenvalues --- 0.21326 0.25000 0.25720 0.25720 3.84800 Eigenvalues --- 4.15666 14.65989 15.81365 RFO step: Lambda=-1.23784658D+00 EMin= 5.98939992D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.04269570 RMS(Int)= 0.00202131 Iteration 2 RMS(Cart)= 0.00223017 RMS(Int)= 0.00040414 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00040413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95712 0.00977 0.00000 0.00391 0.00391 3.96103 R2 2.77538 1.34927 0.00000 0.11336 0.11355 2.88893 R3 2.37865 2.07775 0.00000 0.07435 0.07424 2.45288 R4 4.66762 -0.03036 0.00000 -0.01383 -0.01383 4.65380 R5 3.95712 0.00769 0.00000 0.00308 0.00308 3.96020 R6 2.79398 1.32655 0.00000 0.11671 0.11679 2.91078 R7 2.38870 2.04259 0.00000 0.07289 0.07269 2.46139 R8 4.89439 -0.04004 0.00000 -0.01846 -0.01846 4.87593 A1 2.05095 -0.04914 0.00000 -0.02356 -0.02409 2.02686 A2 1.98191 -0.04188 0.00000 -0.02078 -0.02081 1.96110 A3 1.92988 0.00964 0.00000 0.00307 0.00207 1.93195 A4 1.41762 0.21875 0.00000 0.10858 0.10870 1.52632 A5 2.05095 -0.05077 0.00000 -0.02425 -0.02462 2.02633 A6 1.98191 -0.04860 0.00000 -0.02363 -0.02363 1.95828 A7 2.11743 -0.06544 0.00000 -0.02826 -0.02865 2.08878 A8 2.03869 -0.06219 0.00000 -0.02665 -0.02656 2.01213 A9 1.75528 0.02664 0.00000 0.00966 0.00853 1.76381 A10 1.40780 0.24287 0.00000 0.10710 0.10723 1.51503 A11 2.11743 -0.06655 0.00000 -0.02874 -0.02895 2.08848 A12 2.03869 -0.06923 0.00000 -0.02965 -0.02954 2.00916 A13 1.54750 0.25486 0.00000 -0.10019 -0.09994 1.44756 A14 1.91026 -0.71648 0.00000 -0.11549 -0.11599 1.79428 D1 1.95575 0.05987 0.00000 0.02976 0.02918 1.98493 D2 0.00000 0.00007 0.00000 0.00003 0.00003 0.00003 D3 -1.95575 -0.05207 0.00000 -0.02645 -0.02586 -1.98161 D4 -2.02926 -0.03432 0.00000 -0.01793 -0.01776 -2.04702 D5 0.00000 -0.00009 0.00000 -0.00004 -0.00004 -0.00004 D6 2.02926 0.03208 0.00000 0.01698 0.01666 2.04592 D7 2.02080 0.06435 0.00000 0.02935 0.02863 2.04943 D8 0.00000 -0.00007 0.00000 -0.00003 -0.00003 -0.00003 D9 -2.02080 -0.05610 0.00000 -0.02584 -0.02513 -2.04593 D10 -2.10265 -0.03854 0.00000 -0.01775 -0.01740 -2.12005 D11 0.00000 0.00009 0.00000 0.00004 0.00004 0.00004 D12 2.10265 0.03671 0.00000 0.01697 0.01646 2.11912 Item Value Threshold Converged? Maximum Force 2.077749 0.000450 NO RMS Force 0.613649 0.000300 NO Maximum Displacement 0.172228 0.001800 NO RMS Displacement 0.043576 0.001200 NO Predicted change in Energy=-5.776204D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.046133 0.172082 -0.048343 2 13 0 -0.986290 0.175194 -0.050315 3 17 0 -2.300807 0.393642 -1.667739 4 17 0 2.222685 0.365696 1.675555 5 17 0 0.036890 -0.976188 -0.049223 6 17 0 0.034044 0.984795 -0.049355 7 35 0 -2.603097 0.448497 1.941880 8 35 0 2.426738 0.402637 -2.074565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.032426 0.000000 3 Cl 3.724721 2.095647 0.000000 4 Cl 2.096088 3.648621 5.624978 0.000000 5 Cl 1.528756 1.540318 3.156083 3.090826 0.000000 6 Cl 1.298010 1.302511 2.901751 2.854601 1.960985 7 Br 4.165846 2.580232 3.622670 4.833834 3.600521 8 Br 2.462682 3.974680 4.745027 3.755849 3.422652 6 7 8 6 Cl 0.000000 7 Br 3.347707 0.000000 8 Br 3.188318 6.436861 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.940617 0.532695 0.104918 2 13 0 -0.824253 -0.475088 0.123960 3 17 0 -1.167721 -2.532308 -0.080034 4 17 0 1.107622 2.611885 -0.101628 5 17 0 0.075035 0.038619 1.264121 6 17 0 0.054122 0.026395 -0.696715 7 35 0 -3.217752 0.454067 -0.131841 8 35 0 3.140989 -0.545694 -0.140533 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8521392 0.2797937 0.2250948 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.8372688116 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.41D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000005 -0.000041 -0.002009 Ang= 0.23 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -568.903966572 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0881 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2305. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.966197082 -0.588535612 -0.021638979 2 13 -1.938209366 -0.588196069 0.026157892 3 17 -0.002383040 -0.005551295 -0.010858941 4 17 0.008100329 -0.005172284 0.008668284 5 17 -0.023016583 -1.429955702 0.000166962 6 17 -0.023359211 2.631482032 0.000501930 7 35 0.029103136 -0.007622641 -0.024760228 8 35 -0.016432347 -0.006448429 0.021763080 ------------------------------------------------------------------- Cartesian Forces: Max 2.631482032 RMS 0.848755456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.795562736 RMS 0.507399194 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= -6.43D-01 DEPred=-5.78D-01 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2109D-01 Trust test= 1.11D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08296075 RMS(Int)= 0.01121191 Iteration 2 RMS(Cart)= 0.01292567 RMS(Int)= 0.00231475 Iteration 3 RMS(Cart)= 0.00007810 RMS(Int)= 0.00231263 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00231263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96103 0.01119 0.00782 0.00000 0.00782 3.96885 R2 2.88893 1.01415 0.22709 0.00000 0.22793 3.11686 R3 2.45288 1.79556 0.14847 0.00000 0.14811 2.60100 R4 4.65380 -0.02772 -0.02766 0.00000 -0.02766 4.62614 R5 3.96020 0.00929 0.00615 0.00000 0.00615 3.96635 R6 2.91078 0.99025 0.23359 0.00000 0.23381 3.14459 R7 2.46139 1.76908 0.14538 0.00000 0.14447 2.60586 R8 4.87593 -0.03816 -0.03692 0.00000 -0.03692 4.83902 A1 2.02686 -0.02497 -0.04819 0.00000 -0.05123 1.97563 A2 1.96110 -0.01101 -0.04162 0.00000 -0.04211 1.91899 A3 1.93195 0.00370 0.00413 0.00000 -0.00177 1.93018 A4 1.52632 0.08854 0.21739 0.00000 0.21778 1.74410 A5 2.02633 -0.02592 -0.04923 0.00000 -0.05131 1.97502 A6 1.95828 -0.01713 -0.04726 0.00000 -0.04747 1.91081 A7 2.08878 -0.03695 -0.05729 0.00000 -0.05947 2.02931 A8 2.01213 -0.02537 -0.05313 0.00000 -0.05287 1.95926 A9 1.76381 0.01828 0.01706 0.00000 0.01048 1.77429 A10 1.51503 0.11263 0.21445 0.00000 0.21489 1.72992 A11 2.08848 -0.03756 -0.05791 0.00000 -0.05910 2.02938 A12 2.00916 -0.03229 -0.05907 0.00000 -0.05860 1.95056 A13 1.44756 0.31040 -0.19987 0.00000 -0.19831 1.24925 A14 1.79428 -0.51157 -0.23197 0.00000 -0.23436 1.55992 D1 1.98493 0.02927 0.05837 0.00000 0.05480 2.03973 D2 0.00003 0.00014 0.00006 0.00000 0.00005 0.00008 D3 -1.98161 -0.02190 -0.05172 0.00000 -0.04820 -2.02981 D4 -2.04702 -0.01001 -0.03552 0.00000 -0.03473 -2.08175 D5 -0.00004 -0.00015 -0.00007 0.00000 -0.00006 -0.00009 D6 2.04592 0.00742 0.03332 0.00000 0.03167 2.07759 D7 2.04943 0.03053 0.05726 0.00000 0.05301 2.10244 D8 -0.00003 -0.00014 -0.00006 0.00000 -0.00005 -0.00008 D9 -2.04593 -0.02249 -0.05026 0.00000 -0.04616 -2.09209 D10 -2.12005 -0.01103 -0.03480 0.00000 -0.03308 -2.15313 D11 0.00004 0.00015 0.00007 0.00000 0.00006 0.00009 D12 2.11912 0.00874 0.03293 0.00000 0.03030 2.14941 Item Value Threshold Converged? Maximum Force 1.795563 0.000450 NO RMS Force 0.507399 0.000300 NO Maximum Displacement 0.350600 0.001800 NO RMS Displacement 0.093033 0.001200 NO Predicted change in Energy=-7.320246D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.995151 0.188927 -0.046427 2 13 0 -0.942537 0.192837 -0.052133 3 17 0 -2.255809 0.382660 -1.678380 4 17 0 2.180863 0.355044 1.679098 5 17 0 0.036141 -1.152980 -0.048944 6 17 0 0.030115 1.170325 -0.049382 7 35 0 -2.539877 0.437564 1.934267 8 35 0 2.372250 0.391978 -2.060205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.937701 0.000000 3 Cl 3.642739 2.098904 0.000000 4 Cl 2.100225 3.574787 5.563945 0.000000 5 Cl 1.649370 1.664045 3.204105 3.140080 0.000000 6 Cl 1.376389 1.378964 2.915390 2.877159 2.323312 7 Br 4.059728 2.560697 3.624215 4.728352 3.619230 8 Br 2.448047 3.880699 4.643792 3.744380 3.448111 6 7 8 6 Cl 0.000000 7 Br 3.328161 0.000000 8 Br 3.183525 6.331420 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.886765 0.521387 0.084969 2 13 0 -0.779090 -0.468201 0.103052 3 17 0 -1.085460 -2.537267 -0.071586 4 17 0 1.029382 2.609032 -0.094879 5 17 0 0.075160 0.039821 1.437674 6 17 0 0.047677 0.022652 -0.885412 7 35 0 -3.166545 0.429429 -0.123858 8 35 0 3.094126 -0.514385 -0.133366 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8219850 0.2860740 0.2323705 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.4447217418 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.03D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000156 -0.000137 -0.005972 Ang= 0.68 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -569.735542688 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0936 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2303. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.386373787 -0.601232834 -0.018201284 2 13 -1.378464353 -0.608023888 0.023591573 3 17 -0.004184086 -0.005095601 -0.011738207 4 17 0.009167402 -0.004618370 0.009634345 5 17 -0.016664332 -0.762067552 0.000392607 6 17 -0.009180318 1.993166135 0.000744879 7 35 0.026226651 -0.006654666 -0.022926040 8 35 -0.013274752 -0.005473222 0.018502126 ------------------------------------------------------------------- Cartesian Forces: Max 1.993166135 RMS 0.616112295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.367710415 RMS 0.364855383 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. Linear search step of 1.204 exceeds DXMaxT= 0.505 scaled by 0.838 Quartic linear search produced a step of 1.67642. Iteration 1 RMS(Cart)= 0.10244649 RMS(Int)= 0.07103051 Iteration 2 RMS(Cart)= 0.08034726 RMS(Int)= 0.00728686 Iteration 3 RMS(Cart)= 0.00401926 RMS(Int)= 0.00636429 Iteration 4 RMS(Cart)= 0.00002360 RMS(Int)= 0.00636427 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00636427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96885 0.01272 0.01311 0.00000 0.01311 3.98196 R2 3.11686 0.57768 0.38210 0.00000 0.38373 3.50058 R3 2.60100 1.36771 0.24830 0.00000 0.24834 2.84933 R4 4.62614 -0.02314 -0.04636 0.00000 -0.04636 4.57977 R5 3.96635 0.01125 0.01032 0.00000 0.01032 3.97667 R6 3.14459 0.55590 0.39196 0.00000 0.39172 3.53631 R7 2.60586 1.35548 0.24220 0.00000 0.24046 2.84633 R8 4.83902 -0.03478 -0.06189 0.00000 -0.06189 4.77713 A1 1.97563 0.01030 -0.08588 0.00000 -0.09438 1.88125 A2 1.91899 0.03010 -0.07059 0.00000 -0.07394 1.84505 A3 1.93018 -0.00169 -0.00296 0.00000 -0.01960 1.91059 A4 1.74410 -0.07729 0.36509 0.00000 0.36475 2.10884 A5 1.97502 0.01005 -0.08602 0.00000 -0.09182 1.88320 A6 1.91081 0.02507 -0.07958 0.00000 -0.08166 1.82915 A7 2.02931 0.00403 -0.09970 0.00000 -0.10570 1.92361 A8 1.95926 0.02364 -0.08863 0.00000 -0.08966 1.86961 A9 1.77429 0.01036 0.01757 0.00000 -0.00063 1.77367 A10 1.72992 -0.05565 0.36025 0.00000 0.36007 2.08999 A11 2.02938 0.00376 -0.09907 0.00000 -0.10236 1.92702 A12 1.95056 0.01691 -0.09824 0.00000 -0.09819 1.85237 A13 1.24925 0.34128 -0.33245 0.00000 -0.32789 0.92136 A14 1.55992 -0.20834 -0.39289 0.00000 -0.39693 1.16299 D1 2.03973 -0.00441 0.09187 0.00000 0.08121 2.12095 D2 0.00008 0.00029 0.00009 0.00000 0.00006 0.00014 D3 -2.02981 0.01066 -0.08081 0.00000 -0.07070 -2.10051 D4 -2.08175 0.01555 -0.05822 0.00000 -0.05664 -2.13839 D5 -0.00009 -0.00031 -0.00009 0.00000 -0.00006 -0.00015 D6 2.07759 -0.01777 0.05310 0.00000 0.04918 2.12678 D7 2.10244 -0.00683 0.08887 0.00000 0.07687 2.17931 D8 -0.00008 -0.00029 -0.00009 0.00000 -0.00006 -0.00014 D9 -2.09209 0.01431 -0.07738 0.00000 -0.06618 -2.15826 D10 -2.15313 0.01781 -0.05545 0.00000 -0.05165 -2.20478 D11 0.00009 0.00030 0.00009 0.00000 0.00006 0.00015 D12 2.14941 -0.02002 0.05079 0.00000 0.04450 2.19392 Item Value Threshold Converged? Maximum Force 1.367710 0.000450 NO RMS Force 0.364855 0.000300 NO Maximum Displacement 0.584358 0.001800 NO RMS Displacement 0.176983 0.001200 NO Predicted change in Energy=-3.085109D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.848279 0.217275 -0.043559 2 13 0 -0.807189 0.223199 -0.054513 3 17 0 -2.131834 0.363187 -1.683643 4 17 0 2.061982 0.336370 1.674832 5 17 0 0.035833 -1.447479 -0.048281 6 17 0 0.023606 1.479554 -0.049325 7 35 0 -2.389720 0.419457 1.907017 8 35 0 2.235339 0.374793 -2.024635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.655515 0.000000 3 Cl 3.404738 2.104363 0.000000 4 Cl 2.107161 3.351953 5.372910 0.000000 5 Cl 1.852430 1.871333 3.263694 3.202579 0.000000 6 Cl 1.507802 1.506212 2.926292 2.904233 2.927058 7 Br 3.785534 2.527948 3.600348 4.458528 3.632072 8 Br 2.423512 3.627856 4.380480 3.703726 3.473395 6 7 8 6 Cl 0.000000 7 Br 3.282563 0.000000 8 Br 3.164508 6.070507 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.737132 0.480308 0.051323 2 13 0 -0.644270 -0.431943 0.067364 3 17 0 -0.867065 -2.521002 -0.053216 4 17 0 0.815540 2.581541 -0.085787 5 17 0 0.076343 0.046790 1.726708 6 17 0 0.035931 0.015314 -1.199903 7 35 0 -3.042614 0.347144 -0.110096 8 35 0 2.978615 -0.424678 -0.122348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7806139 0.3037215 0.2530955 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 417.2391748898 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2316. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 4.19D-04 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.000930 -0.000472 -0.017947 Ang= 2.06 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -570.312897526 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0982 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2316. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.002204634 -0.517733345 -0.013084579 2 13 -1.012226708 -0.530350304 0.019364867 3 17 -0.004425038 -0.006139914 -0.013309208 4 17 0.007537333 -0.005479339 0.010965804 5 17 -0.008611702 -0.265817938 0.000612680 6 17 0.003179595 1.337330651 0.001459198 7 35 0.022941337 -0.006325442 -0.018664129 8 35 -0.010599451 -0.005484369 0.012655366 ------------------------------------------------------------------- Cartesian Forces: Max 1.337330651 RMS 0.430103693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.936385058 RMS 0.259873575 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05990 0.07541 0.12515 0.14380 0.16958 Eigenvalues --- 0.19207 0.19445 0.22664 0.22707 0.22717 Eigenvalues --- 0.22768 0.25711 0.25720 0.49431 0.92038 Eigenvalues --- 3.23961 9.52714 14.08402 RFO step: Lambda=-8.74103016D-01 EMin= 5.99019240D-02 Quartic linear search produced a step of 0.24768. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.09248823 RMS(Int)= 0.02026675 Iteration 2 RMS(Cart)= 0.01805390 RMS(Int)= 0.00106852 Iteration 3 RMS(Cart)= 0.00004561 RMS(Int)= 0.00106795 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00106795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98196 0.01297 0.00325 0.00968 0.01292 3.99488 R2 3.50058 0.26455 0.09504 0.18855 0.28383 3.78442 R3 2.84933 0.93498 0.06151 0.15496 0.21661 3.06595 R4 4.57977 -0.01677 -0.01148 -0.01333 -0.02481 4.55496 R5 3.97667 0.01268 0.00256 0.00937 0.01193 3.98859 R6 3.53631 0.24940 0.09702 0.18969 0.28654 3.82285 R7 2.84633 0.93639 0.05956 0.15193 0.21126 3.05759 R8 4.77713 -0.02933 -0.01533 -0.02342 -0.03875 4.73838 A1 1.88125 0.06645 -0.02338 0.03727 0.01273 1.89398 A2 1.84505 0.09123 -0.01831 0.05477 0.03560 1.88066 A3 1.91059 -0.00006 -0.00485 0.00168 -0.00625 1.90434 A4 2.10884 -0.29538 0.09034 -0.17330 -0.08280 2.02604 A5 1.88320 0.06529 -0.02274 0.03692 0.01325 1.89645 A6 1.82915 0.08700 -0.02023 0.05155 0.03058 1.85974 A7 1.92361 0.06630 -0.02618 0.03842 0.01141 1.93503 A8 1.86961 0.09372 -0.02221 0.05741 0.03468 1.90429 A9 1.77367 0.00923 -0.00015 0.00975 0.00639 1.78006 A10 2.08999 -0.27677 0.08918 -0.16789 -0.07898 2.01101 A11 1.92702 0.06532 -0.02535 0.03816 0.01212 1.93915 A12 1.85237 0.08650 -0.02432 0.05182 0.02704 1.87940 A13 0.92136 0.39072 -0.08121 0.14687 0.06593 0.98729 A14 1.16299 0.18143 -0.09831 0.19432 0.09585 1.25884 D1 2.12095 -0.03306 0.02011 -0.01913 -0.00037 2.12058 D2 0.00014 0.00060 0.00002 0.00045 0.00044 0.00059 D3 -2.10051 0.03762 -0.01751 0.02269 0.00653 -2.09398 D4 -2.13839 0.03856 -0.01403 0.02376 0.01068 -2.12771 D5 -0.00015 -0.00065 -0.00001 -0.00049 -0.00049 -0.00064 D6 2.12678 -0.03859 0.01218 -0.02418 -0.01313 2.11365 D7 2.17931 -0.03785 0.01904 -0.02397 -0.00644 2.17286 D8 -0.00014 -0.00060 -0.00001 -0.00045 -0.00044 -0.00058 D9 -2.15826 0.04472 -0.01639 0.02932 0.01444 -2.14383 D10 -2.20478 0.04199 -0.01279 0.02757 0.01599 -2.18879 D11 0.00015 0.00064 0.00001 0.00048 0.00048 0.00063 D12 2.19392 -0.04235 0.01102 -0.02820 -0.01851 2.17541 Item Value Threshold Converged? Maximum Force 0.936385 0.000450 NO RMS Force 0.259874 0.000300 NO Maximum Displacement 0.263588 0.001800 NO RMS Displacement 0.105982 0.001200 NO Predicted change in Energy=-5.260769D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.970990 0.230489 -0.043839 2 13 0 -0.936539 0.237096 -0.054311 3 17 0 -2.268238 0.361459 -1.687116 4 17 0 2.201467 0.333360 1.672068 5 17 0 0.032542 -1.538639 -0.048382 6 17 0 0.018003 1.543527 -0.048667 7 35 0 -2.493117 0.422725 1.902694 8 35 0 2.351189 0.376337 -2.014553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.907569 0.000000 3 Cl 3.634571 2.110673 0.000000 4 Cl 2.114000 3.582839 5.591348 0.000000 5 Cl 2.002628 2.022965 3.404322 3.341940 0.000000 6 Cl 1.622429 1.618007 3.051016 3.031988 3.082201 7 Br 3.978189 2.507442 3.597368 4.701095 3.746011 8 Br 2.410381 3.830286 4.631041 3.689911 3.592922 6 7 8 6 Cl 0.000000 7 Br 3.371904 0.000000 8 Br 3.266619 6.230111 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.868815 0.496697 0.037122 2 13 0 -0.781421 -0.459985 0.054384 3 17 0 -1.127241 -2.539395 -0.052414 4 17 0 1.083104 2.596427 -0.082077 5 17 0 0.075404 0.038425 1.817853 6 17 0 0.030307 0.010333 -1.263890 7 35 0 -3.106412 0.463985 -0.112834 8 35 0 3.044044 -0.529004 -0.124898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7362429 0.2823598 0.2374811 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 395.0741549527 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2286. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.36D-04 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.000526 0.000162 0.024104 Ang= -2.76 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -570.816429502 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.1030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2286. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.590234736 -0.332736806 -0.015519681 2 13 -0.602026524 -0.344572757 0.022299895 3 17 0.001065692 -0.004355065 -0.009867027 4 17 0.001378217 -0.003613350 0.006736963 5 17 -0.006196647 -0.104957954 0.000426661 6 17 0.004500917 0.800130125 0.001556376 7 35 0.023825558 -0.005498797 -0.018660414 8 35 -0.012781949 -0.004395396 0.013027227 ------------------------------------------------------------------- Cartesian Forces: Max 0.800130125 RMS 0.257694688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.572244667 RMS 0.154464637 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 4 5 DE= -5.04D-01 DEPred=-5.26D-01 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 8.4853D-01 1.6136D+00 Trust test= 9.57D-01 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.074 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14236860 RMS(Int)= 0.10256034 Iteration 2 RMS(Cart)= 0.06811490 RMS(Int)= 0.03880619 Iteration 3 RMS(Cart)= 0.03366251 RMS(Int)= 0.00182544 Iteration 4 RMS(Cart)= 0.00031348 RMS(Int)= 0.00181853 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00181853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99488 0.00610 0.02585 0.00000 0.02585 4.02073 R2 3.78442 0.12750 0.56767 0.00000 0.56759 4.35201 R3 3.06595 0.56720 0.43323 0.00000 0.43389 3.49984 R4 4.55496 -0.01824 -0.04963 0.00000 -0.04963 4.50533 R5 3.98859 0.00670 0.02385 0.00000 0.02385 4.01244 R6 3.82285 0.11614 0.57308 0.00000 0.57248 4.39532 R7 3.05759 0.57224 0.42252 0.00000 0.42272 3.48031 R8 4.73838 -0.02976 -0.07750 0.00000 -0.07750 4.66087 A1 1.89398 0.03507 0.02546 0.00000 0.02712 1.92110 A2 1.88066 0.04869 0.07120 0.00000 0.06965 1.95030 A3 1.90434 0.00464 -0.01249 0.00000 -0.01595 1.88839 A4 2.02604 -0.16283 -0.16561 0.00000 -0.16412 1.86192 A5 1.89645 0.03327 0.02650 0.00000 0.02702 1.92347 A6 1.85974 0.04736 0.06117 0.00000 0.05921 1.91895 A7 1.93503 0.03420 0.02283 0.00000 0.02409 1.95912 A8 1.90429 0.05053 0.06936 0.00000 0.06757 1.97186 A9 1.78006 0.01294 0.01278 0.00000 0.00926 1.78932 A10 2.01101 -0.15480 -0.15796 0.00000 -0.15864 1.85237 A11 1.93915 0.03211 0.02424 0.00000 0.02378 1.96293 A12 1.87940 0.04683 0.05407 0.00000 0.05174 1.93114 A13 0.98729 0.23034 0.13186 0.00000 0.12943 1.11672 A14 1.25884 0.08729 0.19171 0.00000 0.19333 1.45217 D1 2.12058 -0.02114 -0.00074 0.00000 -0.00015 2.12043 D2 0.00059 0.00043 0.00089 0.00000 0.00076 0.00135 D3 -2.09398 0.02307 0.01305 0.00000 0.01269 -2.08130 D4 -2.12771 0.02696 0.02136 0.00000 0.02574 -2.10196 D5 -0.00064 -0.00045 -0.00098 0.00000 -0.00090 -0.00154 D6 2.11365 -0.02679 -0.02626 0.00000 -0.02961 2.08404 D7 2.17286 -0.02516 -0.01289 0.00000 -0.01213 2.16073 D8 -0.00058 -0.00043 -0.00088 0.00000 -0.00077 -0.00135 D9 -2.14383 0.02877 0.02887 0.00000 0.02854 -2.11529 D10 -2.18879 0.03063 0.03198 0.00000 0.03620 -2.15259 D11 0.00063 0.00045 0.00096 0.00000 0.00089 0.00152 D12 2.17541 -0.03049 -0.03701 0.00000 -0.03962 2.13579 Item Value Threshold Converged? Maximum Force 0.572245 0.000450 NO RMS Force 0.154465 0.000300 NO Maximum Displacement 0.570342 0.001800 NO RMS Displacement 0.225424 0.001200 NO Predicted change in Energy=-1.854759D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.236816 0.256970 -0.045137 2 13 0 -1.215609 0.264818 -0.052975 3 17 0 -2.564010 0.360635 -1.690355 4 17 0 2.503279 0.329656 1.663020 5 17 0 0.025950 -1.701993 -0.048480 6 17 0 0.007234 1.641943 -0.047050 7 35 0 -2.723299 0.432193 1.891794 8 35 0 2.605935 0.382132 -1.992923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.452450 0.000000 3 Cl 4.142918 2.123294 0.000000 4 Cl 2.127678 4.096215 6.076471 0.000000 5 Cl 2.302986 2.325905 3.695684 3.632353 0.000000 6 Cl 1.852033 1.841698 3.309607 3.297981 3.343989 7 Br 4.411906 2.466428 3.586402 5.232587 3.984693 8 Br 2.384119 4.287349 5.178837 3.657760 3.844575 6 7 8 6 Cl 0.000000 7 Br 3.560677 0.000000 8 Br 3.482355 6.595018 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.156148 0.508977 0.009501 2 13 0 -1.082768 -0.491719 0.028841 3 17 0 -1.653133 -2.535324 -0.053256 4 17 0 1.621171 2.583457 -0.075932 5 17 0 0.070987 0.022833 1.981767 6 17 0 0.018373 0.003849 -1.361754 7 35 0 -3.250725 0.674891 -0.120334 8 35 0 3.195590 -0.717639 -0.132308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6715049 0.2405504 0.2068269 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 358.8549416036 Hartrees. Warning! Cl 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 2.86D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999100 -0.001067 0.000338 0.042390 Ang= -4.86 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.256450398 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.1080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2255. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.209684282 -0.138196160 -0.014228685 2 13 -0.221823457 -0.144161124 0.022342987 3 17 0.008879540 -0.002195852 -0.004884710 4 17 -0.007518927 -0.001362367 0.001157682 5 17 -0.002912716 0.022883386 0.000167797 6 17 0.004771274 0.269750349 0.000883576 7 35 0.024511686 -0.004071312 -0.017932879 8 35 -0.015591681 -0.002646920 0.012494232 ------------------------------------------------------------------- Cartesian Forces: Max 0.269750349 RMS 0.093226613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.206404089 RMS 0.054059016 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.146 exceeds DXMaxT= 0.849 scaled by 0.791 Quartic linear search produced a step of 1.58156. Iteration 1 RMS(Cart)= 0.18693180 RMS(Int)= 0.20243128 Iteration 2 RMS(Cart)= 0.09988325 RMS(Int)= 0.13400993 Iteration 3 RMS(Cart)= 0.06956194 RMS(Int)= 0.07066278 Iteration 4 RMS(Cart)= 0.04736415 RMS(Int)= 0.02021521 Iteration 5 RMS(Cart)= 0.01757374 RMS(Int)= 0.00527029 Iteration 6 RMS(Cart)= 0.00013714 RMS(Int)= 0.00526992 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.00526992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02073 -0.00359 0.04088 0.00000 0.04088 4.06161 R2 4.35201 0.01029 0.89769 0.00000 0.89660 5.24862 R3 3.49984 0.20036 0.68622 0.00000 0.68800 4.18783 R4 4.50533 -0.01930 -0.07849 0.00000 -0.07849 4.42684 R5 4.01244 -0.00197 0.03772 0.00000 0.03772 4.05016 R6 4.39532 0.00536 0.90541 0.00000 0.90393 5.29925 R7 3.48031 0.20640 0.66855 0.00000 0.67001 4.15032 R8 4.66087 -0.02940 -0.12258 0.00000 -0.12258 4.53830 A1 1.92110 0.00873 0.04290 0.00000 0.04884 1.96994 A2 1.95030 0.01069 0.11015 0.00000 0.10488 2.05518 A3 1.88839 0.01167 -0.02523 0.00000 -0.03488 1.85351 A4 1.86192 -0.05049 -0.25957 0.00000 -0.25536 1.60657 A5 1.92347 0.00716 0.04274 0.00000 0.04520 1.96867 A6 1.91895 0.01202 0.09364 0.00000 0.08752 2.00647 A7 1.95912 0.00715 0.03810 0.00000 0.04262 2.00174 A8 1.97186 0.01154 0.10687 0.00000 0.10032 2.07218 A9 1.78932 0.01782 0.01465 0.00000 0.00452 1.79385 A10 1.85237 -0.04962 -0.25090 0.00000 -0.25086 1.60151 A11 1.96293 0.00510 0.03762 0.00000 0.03703 1.99996 A12 1.93114 0.01180 0.08183 0.00000 0.07444 2.00558 A13 1.11672 0.08278 0.20470 0.00000 0.19542 1.31215 A14 1.45217 0.01734 0.30576 0.00000 0.31079 1.76296 D1 2.12043 -0.01274 -0.00024 0.00000 0.00032 2.12075 D2 0.00135 0.00017 0.00120 0.00000 0.00081 0.00216 D3 -2.08130 0.01162 0.02007 0.00000 0.01984 -2.06146 D4 -2.10196 0.01514 0.04071 0.00000 0.05242 -2.04955 D5 -0.00154 -0.00016 -0.00142 0.00000 -0.00118 -0.00271 D6 2.08404 -0.01459 -0.04683 0.00000 -0.05555 2.02849 D7 2.16073 -0.01541 -0.01918 0.00000 -0.01765 2.14308 D8 -0.00135 -0.00017 -0.00121 0.00000 -0.00083 -0.00218 D9 -2.11529 0.01494 0.04514 0.00000 0.04451 -2.07078 D10 -2.15259 0.01866 0.05725 0.00000 0.06846 -2.08413 D11 0.00152 0.00016 0.00140 0.00000 0.00117 0.00269 D12 2.13579 -0.01797 -0.06267 0.00000 -0.06930 2.06649 Item Value Threshold Converged? Maximum Force 0.206404 0.000450 NO RMS Force 0.054059 0.000300 NO Maximum Displacement 0.999821 0.001800 NO RMS Displacement 0.389214 0.001200 NO Predicted change in Energy=-3.047249D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.702711 0.298305 -0.048814 2 13 0 -1.702226 0.308382 -0.048671 3 17 0 -3.084278 0.369738 -1.685653 4 17 0 3.032361 0.333416 1.639479 5 17 0 0.015662 -1.908068 -0.048402 6 17 0 -0.008466 1.706484 -0.044178 7 35 0 -3.141806 0.457169 1.867829 8 35 0 3.062339 0.400929 -1.953696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404952 0.000000 3 Cl 5.059606 2.143255 0.000000 4 Cl 2.149310 5.026609 6.962119 0.000000 5 Cl 2.777448 2.804245 4.180744 4.119912 0.000000 6 Cl 2.216104 2.196254 3.733892 3.737198 3.614635 7 Br 5.212304 2.401563 3.555023 6.179628 4.385874 8 Br 2.342583 5.132131 6.152538 3.593935 4.271283 6 7 8 6 Cl 0.000000 7 Br 3.877419 0.000000 8 Br 3.844552 7.286881 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.651114 0.496250 -0.030934 2 13 0 -1.604955 -0.499374 -0.009776 3 17 0 -2.448417 -2.468946 -0.063611 4 17 0 2.428528 2.499597 -0.072919 5 17 0 0.059161 0.002540 2.190812 6 17 0 -0.000185 0.000721 -1.423335 7 35 0 -3.543421 0.912389 -0.139310 8 35 0 3.507291 -0.927701 -0.152029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6163204 0.1828357 0.1630598 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 316.8000256641 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.37D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998914 -0.001690 0.000516 0.046552 Ang= -5.34 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.377451623 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.1108 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2155. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.034093934 -0.034239411 -0.005867768 2 13 -0.042428184 -0.033213074 0.014981527 3 17 0.016201498 -0.000668852 0.000010703 4 17 -0.016063177 0.000245606 -0.003435181 5 17 -0.000544575 0.051806270 -0.000018781 6 17 0.002335122 0.019034123 -0.000057781 7 35 0.022721375 -0.002254431 -0.013557782 8 35 -0.016315994 -0.000710229 0.007945063 ------------------------------------------------------------------- Cartesian Forces: Max 0.051806270 RMS 0.020531104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028835608 RMS 0.012924759 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05994 0.07541 0.12576 0.12670 0.16389 Eigenvalues --- 0.19182 0.19561 0.19719 0.19921 0.20420 Eigenvalues --- 0.20478 0.20673 0.25720 0.25757 0.60290 Eigenvalues --- 4.34631 7.94036 16.53871 RFO step: Lambda=-2.04350618D-02 EMin= 5.99448467D-02 Quartic linear search produced a step of -0.11289. Iteration 1 RMS(Cart)= 0.11095339 RMS(Int)= 0.01582022 Iteration 2 RMS(Cart)= 0.01449020 RMS(Int)= 0.00052481 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00052479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06161 -0.01263 -0.00461 -0.04350 -0.04812 4.01349 R2 5.24862 -0.02834 -0.10122 -0.01689 -0.11802 5.13059 R3 4.18783 0.01699 -0.07767 -0.00546 -0.08328 4.10455 R4 4.42684 -0.01596 0.00886 -0.16424 -0.15537 4.27147 R5 4.05016 -0.01047 -0.00426 -0.03591 -0.04017 4.00999 R6 5.29925 -0.02884 -0.10205 -0.01765 -0.11956 5.17969 R7 4.15032 0.01954 -0.07564 -0.00501 -0.08076 4.06955 R8 4.53830 -0.02458 0.01384 -0.30005 -0.28621 4.25208 A1 1.96994 -0.00195 -0.00551 -0.01238 -0.01870 1.95124 A2 2.05518 -0.00654 -0.01184 -0.03360 -0.04527 2.00991 A3 1.85351 0.01877 0.00394 0.08435 0.08908 1.94259 A4 1.60657 -0.00749 0.02883 -0.02046 0.00791 1.61448 A5 1.96867 -0.00253 -0.00510 -0.01370 -0.01909 1.94958 A6 2.00647 -0.00457 -0.00988 -0.02281 -0.03234 1.97413 A7 2.00174 -0.00369 -0.00481 -0.02049 -0.02612 1.97562 A8 2.07218 -0.00637 -0.01133 -0.03417 -0.04533 2.02686 A9 1.79385 0.02202 -0.00051 0.09923 0.09971 1.89356 A10 1.60151 -0.00778 0.02832 -0.02033 0.00770 1.60921 A11 1.99996 -0.00443 -0.00418 -0.02213 -0.02642 1.97353 A12 2.00558 -0.00432 -0.00840 -0.02251 -0.03052 1.97506 A13 1.31215 0.01516 -0.02206 0.01774 -0.00334 1.30880 A14 1.76296 0.00011 -0.03509 0.02305 -0.01226 1.75069 D1 2.12075 -0.01186 -0.00004 -0.05240 -0.05229 2.06847 D2 0.00216 -0.00005 -0.00009 -0.00030 -0.00035 0.00181 D3 -2.06146 0.00945 -0.00224 0.03897 0.03662 -2.02484 D4 -2.04955 0.00898 -0.00592 0.03783 0.03069 -2.01885 D5 -0.00271 0.00008 0.00013 0.00036 0.00046 -0.00226 D6 2.02849 -0.00806 0.00627 -0.03237 -0.02531 2.00318 D7 2.14308 -0.01293 0.00199 -0.05738 -0.05516 2.08792 D8 -0.00218 0.00005 0.00009 0.00031 0.00036 -0.00182 D9 -2.07078 0.01039 -0.00502 0.04308 0.03784 -2.03294 D10 -2.08413 0.01157 -0.00773 0.04906 0.03998 -2.04415 D11 0.00269 -0.00008 -0.00013 -0.00036 -0.00045 0.00224 D12 2.06649 -0.01058 0.00782 -0.04302 -0.03445 2.03204 Item Value Threshold Converged? Maximum Force 0.028836 0.000450 NO RMS Force 0.012925 0.000300 NO Maximum Displacement 0.410007 0.001800 NO RMS Displacement 0.115935 0.001200 NO Predicted change in Energy=-1.157565D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.653886 0.289774 -0.051522 2 13 0 -1.667046 0.304186 -0.030843 3 17 0 -2.951502 0.377618 -1.718342 4 17 0 2.891507 0.345151 1.673575 5 17 0 0.005372 -1.867417 -0.040809 6 17 0 -0.012603 1.682737 -0.037510 7 35 0 -2.924840 0.440108 1.829925 8 35 0 2.881523 0.394199 -1.946579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.321028 0.000000 3 Cl 4.898531 2.121997 0.000000 4 Cl 2.123848 4.866942 6.756249 0.000000 5 Cl 2.714993 2.740975 4.073991 4.020491 0.000000 6 Cl 2.172033 2.153516 3.628451 3.626403 3.550201 7 Br 4.952492 2.250106 3.548917 5.819223 4.172584 8 Br 2.260362 4.936358 5.837512 3.620500 4.125423 6 7 8 6 Cl 0.000000 7 Br 3.675944 0.000000 8 Br 3.698761 6.926611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.593621 0.502677 -0.023173 2 13 0 -1.575388 -0.490504 -0.009138 3 17 0 -2.284542 -2.489473 -0.073122 4 17 0 2.245619 2.522945 -0.087557 5 17 0 0.038636 0.013844 2.148060 6 17 0 -0.009425 0.005341 -1.401806 7 35 0 -3.341875 0.897756 -0.132578 8 35 0 3.339820 -0.927853 -0.139844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6188960 0.2029184 0.1779369 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.9670403000 Hartrees. Warning! Cl atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2182. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.15D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000930 0.000471 -0.002551 Ang= 0.32 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.392266185 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.1102 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2182. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.025278672 -0.040050728 0.003556592 2 13 -0.028074981 -0.040526164 -0.004731076 3 17 0.010288317 -0.000768079 -0.002783711 4 17 -0.009565583 -0.000049359 0.000078693 5 17 -0.000219145 0.049521089 -0.000060139 6 17 0.003193925 0.033222102 -0.000275439 7 35 0.002821036 -0.000952247 0.009666606 8 35 -0.003722242 -0.000396615 -0.005451527 ------------------------------------------------------------------- Cartesian Forces: Max 0.049521089 RMS 0.018959157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031469150 RMS 0.011982525 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.48D-02 DEPred=-1.16D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.4270D+00 1.3109D+00 Trust test= 1.28D+00 RLast= 4.37D-01 DXMaxT set to 1.31D+00 ITU= 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06720 0.07134 0.11608 0.12660 0.16143 Eigenvalues --- 0.16709 0.19237 0.19578 0.19833 0.19924 Eigenvalues --- 0.20553 0.20826 0.25658 0.25729 0.59628 Eigenvalues --- 4.34108 7.84716 16.51891 RFO step: Lambda=-9.97921135D-03 EMin= 6.72043687D-02 Quartic linear search produced a step of 0.25622. Iteration 1 RMS(Cart)= 0.10174804 RMS(Int)= 0.00349752 Iteration 2 RMS(Cart)= 0.00323182 RMS(Int)= 0.00083195 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00083195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01349 -0.00551 -0.01233 -0.03525 -0.04758 3.96591 R2 5.13059 -0.02647 -0.03024 -0.04532 -0.07566 5.05494 R3 4.10455 0.02791 -0.02134 -0.02515 -0.04653 4.05802 R4 4.27147 0.00253 -0.03981 0.02630 -0.01351 4.25796 R5 4.00999 -0.00404 -0.01029 -0.02699 -0.03728 3.97271 R6 5.17969 -0.02660 -0.03063 -0.04623 -0.07680 5.10289 R7 4.06955 0.03147 -0.02069 -0.02400 -0.04461 4.02494 R8 4.25208 0.00636 -0.07333 0.10589 0.03256 4.28464 A1 1.95124 -0.00141 -0.00479 -0.01981 -0.02610 1.92515 A2 2.00991 -0.00406 -0.01160 -0.04200 -0.05444 1.95547 A3 1.94259 0.01339 0.02282 0.09716 0.12022 2.06281 A4 1.61448 -0.00876 0.00203 -0.01785 -0.01657 1.59791 A5 1.94958 -0.00173 -0.00489 -0.01960 -0.02504 1.92454 A6 1.97413 -0.00160 -0.00829 -0.02253 -0.03126 1.94287 A7 1.97562 -0.00325 -0.00669 -0.03274 -0.04138 1.93424 A8 2.02686 -0.00436 -0.01161 -0.04574 -0.05878 1.96808 A9 1.89356 0.01692 0.02555 0.11944 0.14554 2.03910 A10 1.60921 -0.00933 0.00197 -0.01784 -0.01668 1.59253 A11 1.97353 -0.00350 -0.00677 -0.03149 -0.03894 1.93459 A12 1.97506 -0.00116 -0.00782 -0.02053 -0.02918 1.94587 A13 1.30880 0.01867 -0.00086 0.01661 0.01646 1.32526 A14 1.75069 -0.00058 -0.00314 0.01908 0.01680 1.76749 D1 2.06847 -0.00918 -0.01340 -0.06126 -0.07396 1.99451 D2 0.00181 -0.00012 -0.00009 -0.00086 -0.00087 0.00094 D3 -2.02484 0.00614 0.00938 0.03708 0.04598 -1.97886 D4 -2.01885 0.00762 0.00786 0.04473 0.05118 -1.96767 D5 -0.00226 0.00017 0.00012 0.00107 0.00108 -0.00118 D6 2.00318 -0.00646 -0.00649 -0.03509 -0.04098 1.96220 D7 2.08792 -0.01053 -0.01413 -0.06928 -0.08206 2.00585 D8 -0.00182 0.00012 0.00009 0.00087 0.00088 -0.00095 D9 -2.03294 0.00692 0.00970 0.04061 0.04928 -1.98366 D10 -2.04415 0.01020 0.01024 0.06041 0.06875 -1.97540 D11 0.00224 -0.00017 -0.00012 -0.00105 -0.00107 0.00116 D12 2.03204 -0.00899 -0.00883 -0.05030 -0.05830 1.97374 Item Value Threshold Converged? Maximum Force 0.031469 0.000450 NO RMS Force 0.011983 0.000300 NO Maximum Displacement 0.301119 0.001800 NO RMS Displacement 0.101675 0.001200 NO Predicted change in Energy=-6.420236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.643775 0.284069 -0.057717 2 13 0 -1.662902 0.306033 -0.026739 3 17 0 -2.792157 0.385571 -1.798177 4 17 0 2.746565 0.360521 1.726219 5 17 0 -0.003004 -1.823832 -0.041292 6 17 0 -0.011860 1.651532 -0.040832 7 35 0 -2.811188 0.420649 1.924954 8 35 0 2.767067 0.381811 -2.008521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.306895 0.000000 3 Cl 4.766235 2.102269 0.000000 4 Cl 2.098670 4.745443 6.565016 0.000000 5 Cl 2.674958 2.700333 3.968309 3.931364 0.000000 6 Cl 2.147409 2.129908 3.524340 3.521092 3.475376 7 Br 4.878149 2.267334 3.723345 5.561631 4.097526 8 Br 2.253215 4.853641 5.563203 3.734857 4.050697 6 7 8 6 Cl 0.000000 7 Br 3.635331 0.000000 8 Br 3.634065 6.825736 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.560835 0.567997 -0.018670 2 13 0 -1.545581 -0.565905 -0.016523 3 17 0 -1.980280 -2.621420 -0.090213 4 17 0 1.965230 2.625700 -0.100757 5 17 0 0.028873 0.006996 2.101182 6 17 0 -0.004895 -0.000227 -1.374022 7 35 0 -3.307679 0.857145 -0.120165 8 35 0 3.297677 -0.863289 -0.127198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6030803 0.2151913 0.1844740 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.7068905849 Hartrees. Warning! Cl atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.09D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.000565 0.000349 -0.018475 Ang= -2.12 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.400260572 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.020267211 -0.043396334 -0.000039366 2 13 -0.026594219 -0.044095474 0.002488516 3 17 0.003258199 -0.000610654 -0.002482526 4 17 -0.002153096 -0.000202460 0.003001317 5 17 -0.000043608 0.045800248 -0.000009853 6 17 0.003052655 0.044116699 -0.000128789 7 35 0.002304744 -0.001099892 0.001544395 8 35 -0.000091886 -0.000512133 -0.004373693 ------------------------------------------------------------------- Cartesian Forces: Max 0.045800248 RMS 0.019433954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038954389 RMS 0.011817528 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.99D-03 DEPred=-6.42D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 2.2046D+00 9.4570D-01 Trust test= 1.25D+00 RLast= 3.15D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06167 0.07791 0.11514 0.11923 0.12658 Eigenvalues --- 0.17122 0.19148 0.19321 0.19564 0.19637 Eigenvalues --- 0.20830 0.21065 0.25728 0.25962 0.58118 Eigenvalues --- 4.35881 7.50284 16.56068 RFO step: Lambda=-2.86567899D-03 EMin= 6.16736078D-02 Quartic linear search produced a step of 0.64823. Iteration 1 RMS(Cart)= 0.06876184 RMS(Int)= 0.00286915 Iteration 2 RMS(Cart)= 0.00251084 RMS(Int)= 0.00134731 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00134731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96591 0.00141 -0.03084 0.01497 -0.01587 3.95004 R2 5.05494 -0.02450 -0.04904 0.03799 -0.01118 5.04376 R3 4.05802 0.03553 -0.03016 0.03759 0.00740 4.06542 R4 4.25796 0.00372 -0.00876 0.05648 0.04772 4.30568 R5 3.97271 0.00032 -0.02417 0.00611 -0.01805 3.95466 R6 5.10289 -0.02457 -0.04979 0.03789 -0.01184 5.09105 R7 4.02494 0.03895 -0.02892 0.03700 0.00820 4.03314 R8 4.28464 0.00011 0.02110 -0.05130 -0.03020 4.25444 A1 1.92515 -0.00057 -0.01692 -0.00732 -0.02672 1.89843 A2 1.95547 -0.00085 -0.03529 -0.00509 -0.04203 1.91344 A3 2.06281 0.00545 0.07793 0.02443 0.10254 2.16536 A4 1.59791 -0.00783 -0.01074 -0.02612 -0.03797 1.55994 A5 1.92454 -0.00044 -0.01623 -0.00515 -0.02222 1.90232 A6 1.94287 0.00101 -0.02026 0.00646 -0.01477 1.92810 A7 1.93424 -0.00131 -0.02682 -0.01129 -0.04112 1.89312 A8 1.96808 -0.00077 -0.03810 -0.00492 -0.04557 1.92251 A9 2.03910 0.00665 0.09434 0.02947 0.12417 2.16326 A10 1.59253 -0.00836 -0.01081 -0.02588 -0.03787 1.55465 A11 1.93459 -0.00121 -0.02524 -0.00947 -0.03569 1.89891 A12 1.94587 0.00143 -0.01892 0.00820 -0.01240 1.93347 A13 1.32526 0.01969 0.01067 0.02197 0.03360 1.35885 A14 1.76749 -0.00349 0.01089 0.03003 0.04225 1.80974 D1 1.99451 -0.00434 -0.04794 -0.01799 -0.06450 1.93001 D2 0.00094 -0.00003 -0.00056 -0.00012 -0.00056 0.00037 D3 -1.97886 0.00221 0.02980 0.00469 0.03355 -1.94532 D4 -1.96767 0.00437 0.03318 0.02093 0.05181 -1.91586 D5 -0.00118 0.00005 0.00070 0.00014 0.00070 -0.00047 D6 1.96220 -0.00363 -0.02657 -0.01558 -0.04135 1.92085 D7 2.00585 -0.00466 -0.05320 -0.01863 -0.06945 1.93640 D8 -0.00095 0.00003 0.00057 0.00012 0.00057 -0.00038 D9 -1.98366 0.00227 0.03194 0.00401 0.03421 -1.94945 D10 -1.97540 0.00545 0.04457 0.02538 0.06714 -1.90826 D11 0.00116 -0.00005 -0.00069 -0.00013 -0.00069 0.00047 D12 1.97374 -0.00476 -0.03779 -0.02022 -0.05705 1.91669 Item Value Threshold Converged? Maximum Force 0.038954 0.000450 NO RMS Force 0.011818 0.000300 NO Maximum Displacement 0.182080 0.001800 NO RMS Displacement 0.068402 0.001200 NO Predicted change in Energy=-2.849925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.668230 0.287135 -0.061082 2 13 0 -1.701240 0.318292 -0.013253 3 17 0 -2.695804 0.390089 -1.853130 4 17 0 2.658618 0.371278 1.777745 5 17 0 -0.015859 -1.783371 -0.035650 6 17 0 -0.015129 1.626518 -0.037352 7 35 0 -2.741543 0.392796 1.981945 8 35 0 2.719024 0.363617 -2.081328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.369953 0.000000 3 Cl 4.718774 2.092716 0.000000 4 Cl 2.090272 4.713686 6.469424 0.000000 5 Cl 2.669044 2.694067 3.899906 3.883779 0.000000 6 Cl 2.151327 2.134246 3.465808 3.466862 3.409890 7 Br 4.861195 2.251355 3.835349 5.404063 4.029361 8 Br 2.278467 4.880340 5.419699 3.859554 4.034097 6 7 8 6 Cl 0.000000 7 Br 3.610119 0.000000 8 Br 3.639829 6.806529 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.558130 0.635400 -0.024766 2 13 0 -1.566300 -0.627290 -0.036467 3 17 0 -1.769867 -2.709022 -0.102886 4 17 0 1.757413 2.714225 -0.114261 5 17 0 0.007179 0.009995 2.055430 6 17 0 -0.009889 0.001697 -1.354407 7 35 0 -3.299339 0.808167 -0.104573 8 35 0 3.309738 -0.819385 -0.107709 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5918611 0.2208537 0.1862731 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.1070143553 Hartrees. Warning! Cl atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.15D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.000143 0.000657 -0.015203 Ang= 1.74 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.403727166 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.014696905 -0.042498343 -0.007107138 2 13 -0.016023699 -0.043584221 0.000552206 3 17 -0.001446586 -0.000278266 -0.002518193 4 17 0.002015357 -0.000144403 0.003106092 5 17 0.000725530 0.041723570 -0.000078464 6 17 0.003349931 0.045637197 -0.000294568 7 35 -0.002010506 -0.000413106 0.002810371 8 35 -0.001306932 -0.000442427 0.003529694 ------------------------------------------------------------------- Cartesian Forces: Max 0.045637197 RMS 0.018386402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038469285 RMS 0.011166602 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.47D-03 DEPred=-2.85D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.2046D+00 7.8059D-01 Trust test= 1.22D+00 RLast= 2.60D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05343 0.08761 0.10450 0.12168 0.12665 Eigenvalues --- 0.17541 0.18887 0.19005 0.19221 0.19352 Eigenvalues --- 0.21180 0.21317 0.25735 0.26298 0.56838 Eigenvalues --- 4.39033 7.07509 16.64442 RFO step: Lambda=-1.69826412D-03 EMin= 5.34255165D-02 Quartic linear search produced a step of 0.27689. Iteration 1 RMS(Cart)= 0.02851196 RMS(Int)= 0.00069463 Iteration 2 RMS(Cart)= 0.00053240 RMS(Int)= 0.00046281 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00046281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95004 0.00368 -0.00439 0.01063 0.00624 3.95628 R2 5.04376 -0.02367 -0.00309 0.01844 0.01530 5.05907 R3 4.06542 0.03480 0.00205 0.02332 0.02537 4.09079 R4 4.30568 -0.00375 0.01321 -0.07039 -0.05718 4.24850 R5 3.95466 0.00289 -0.00500 0.00830 0.00330 3.95796 R6 5.09105 -0.02287 -0.00328 0.01838 0.01511 5.10616 R7 4.03314 0.03847 0.00227 0.02318 0.02549 4.05863 R8 4.25444 0.00341 -0.00836 0.05537 0.04701 4.30145 A1 1.89843 0.00050 -0.00740 -0.00413 -0.01234 1.88609 A2 1.91344 0.00133 -0.01164 -0.00152 -0.01382 1.89962 A3 2.16536 -0.00080 0.02839 0.01288 0.04125 2.20661 A4 1.55994 -0.00438 -0.01051 -0.01740 -0.02826 1.53168 A5 1.90232 0.00060 -0.00615 -0.00289 -0.00925 1.89307 A6 1.92810 0.00164 -0.00409 0.00330 -0.00120 1.92690 A7 1.89312 0.00026 -0.01139 -0.00896 -0.02134 1.87178 A8 1.92251 0.00124 -0.01262 -0.00390 -0.01754 1.90497 A9 2.16326 -0.00059 0.03438 0.01864 0.05294 2.21620 A10 1.55465 -0.00515 -0.01049 -0.01729 -0.02815 1.52650 A11 1.89891 0.00058 -0.00988 -0.00635 -0.01646 1.88245 A12 1.93347 0.00218 -0.00343 0.00562 0.00146 1.93493 A13 1.35885 0.01718 0.00930 0.01555 0.02513 1.38398 A14 1.80974 -0.00765 0.01170 0.01914 0.03128 1.84102 D1 1.93001 -0.00016 -0.01786 -0.00878 -0.02608 1.90393 D2 0.00037 -0.00006 -0.00016 -0.00044 -0.00055 -0.00018 D3 -1.94532 -0.00028 0.00929 0.00276 0.01168 -1.93363 D4 -1.91586 0.00104 0.01435 0.01168 0.02531 -1.89055 D5 -0.00047 0.00009 0.00019 0.00056 0.00070 0.00023 D6 1.92085 -0.00079 -0.01145 -0.00897 -0.02027 1.90058 D7 1.93640 -0.00039 -0.01923 -0.01075 -0.02912 1.90728 D8 -0.00038 0.00007 0.00016 0.00045 0.00056 0.00018 D9 -1.94945 -0.00047 0.00947 0.00144 0.01030 -1.93916 D10 -1.90826 0.00146 0.01859 0.01611 0.03387 -1.87439 D11 0.00047 -0.00009 -0.00019 -0.00056 -0.00070 -0.00023 D12 1.91669 -0.00125 -0.01580 -0.01359 -0.02927 1.88742 Item Value Threshold Converged? Maximum Force 0.038469 0.000450 NO RMS Force 0.011167 0.000300 NO Maximum Displacement 0.084749 0.001800 NO RMS Displacement 0.028436 0.001200 NO Predicted change in Energy=-1.019699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.699862 0.292196 -0.073108 2 13 0 -1.731775 0.329213 -0.012551 3 17 0 -2.669383 0.388569 -1.884487 4 17 0 2.648738 0.374042 1.791290 5 17 0 -0.018724 -1.760240 -0.040559 6 17 0 -0.012601 1.616138 -0.044674 7 35 0 -2.741762 0.376437 2.026793 8 35 0 2.701942 0.349999 -2.084809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.432371 0.000000 3 Cl 4.730823 2.094463 0.000000 4 Cl 2.093571 4.737589 6.464824 0.000000 5 Cl 2.677142 2.702063 3.878587 3.876362 0.000000 6 Cl 2.164755 2.147735 3.456925 3.463566 3.376386 7 Br 4.913725 2.276230 3.911968 5.395642 4.031657 8 Br 2.248210 4.894132 5.375197 3.876538 4.004259 6 7 8 6 Cl 0.000000 7 Br 3.643645 0.000000 8 Br 3.624087 6.822014 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.588566 0.650266 -0.032273 2 13 0 -1.584033 -0.659463 -0.052342 3 17 0 -1.699789 -2.749959 -0.108918 4 17 0 1.716967 2.738180 -0.116959 5 17 0 0.008984 -0.001426 2.028627 6 17 0 -0.000325 -0.006337 -1.347743 7 35 0 -3.322203 0.809676 -0.092592 8 35 0 3.307970 -0.796769 -0.096982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5872980 0.2211453 0.1853836 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 329.0599979196 Hartrees. Warning! Cl atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.22D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000627 0.000115 -0.004280 Ang= -0.50 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.404831242 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2189. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.006037361 -0.040690032 0.000923560 2 13 -0.012397584 -0.041599466 0.005212924 3 17 -0.002566975 0.000021921 -0.000954680 4 17 0.002419733 -0.000042348 0.001600892 5 17 0.000701410 0.039451204 0.000053046 6 17 0.002489450 0.042874889 0.000126451 7 35 0.000270958 -0.000030320 -0.004118494 8 35 0.003045648 0.000014152 -0.002843699 ------------------------------------------------------------------- Cartesian Forces: Max 0.042874889 RMS 0.017146493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034345894 RMS 0.010346863 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.10D-03 DEPred=-1.02D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.2046D+00 4.3766D-01 Trust test= 1.08D+00 RLast= 1.46D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05184 0.09665 0.11699 0.12496 0.12672 Eigenvalues --- 0.17740 0.18695 0.18809 0.18950 0.19214 Eigenvalues --- 0.21368 0.21484 0.25734 0.25966 0.54116 Eigenvalues --- 4.40241 5.70952 16.69694 RFO step: Lambda=-1.21542526D-03 EMin= 5.18352874D-02 Quartic linear search produced a step of 0.09781. Iteration 1 RMS(Cart)= 0.01814706 RMS(Int)= 0.00017553 Iteration 2 RMS(Cart)= 0.00016026 RMS(Int)= 0.00009694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95628 0.00252 0.00061 0.00977 0.01038 3.96666 R2 5.05907 -0.02320 0.00150 0.01015 0.01164 5.07071 R3 4.09079 0.03170 0.00248 0.02097 0.02345 4.11425 R4 4.24850 0.00390 -0.00559 0.04195 0.03636 4.28486 R5 3.95796 0.00200 0.00032 0.00713 0.00745 3.96541 R6 5.10616 -0.02259 0.00148 0.00982 0.01130 5.11746 R7 4.05863 0.03435 0.00249 0.02104 0.02354 4.08217 R8 4.30145 -0.00381 0.00460 -0.03458 -0.02998 4.27147 A1 1.88609 0.00079 -0.00121 -0.00558 -0.00694 1.87915 A2 1.89962 0.00149 -0.00135 -0.00373 -0.00525 1.89437 A3 2.20661 -0.00288 0.00403 0.01301 0.01701 2.22361 A4 1.53168 -0.00187 -0.00276 -0.01746 -0.02028 1.51140 A5 1.89307 0.00112 -0.00090 -0.00222 -0.00311 1.88995 A6 1.92690 0.00171 -0.00012 0.00498 0.00477 1.93167 A7 1.87178 0.00146 -0.00209 -0.00817 -0.01044 1.86134 A8 1.90497 0.00194 -0.00172 -0.00409 -0.00606 1.89891 A9 2.21620 -0.00348 0.00518 0.01770 0.02280 2.23900 A10 1.52650 -0.00238 -0.00275 -0.01733 -0.02014 1.50636 A11 1.88245 0.00133 -0.00161 -0.00615 -0.00776 1.87469 A12 1.93493 0.00154 0.00014 0.00444 0.00440 1.93933 A13 1.38398 0.01446 0.00246 0.01669 0.01921 1.40319 A14 1.84102 -0.01021 0.00306 0.01809 0.02122 1.86224 D1 1.90393 0.00109 -0.00255 -0.00995 -0.01237 1.89156 D2 -0.00018 0.00009 -0.00005 0.00017 0.00012 -0.00006 D3 -1.93363 -0.00118 0.00114 0.00106 0.00214 -1.93149 D4 -1.89055 -0.00040 0.00248 0.01201 0.01438 -1.87617 D5 0.00023 -0.00011 0.00007 -0.00022 -0.00015 0.00008 D6 1.90058 0.00053 -0.00198 -0.00879 -0.01081 1.88977 D7 1.90728 0.00129 -0.00285 -0.01039 -0.01306 1.89422 D8 0.00018 -0.00009 0.00005 -0.00017 -0.00012 0.00006 D9 -1.93916 -0.00103 0.00101 0.00131 0.00219 -1.93697 D10 -1.87439 -0.00072 0.00331 0.01520 0.01839 -1.85600 D11 -0.00023 0.00011 -0.00007 0.00021 0.00015 -0.00007 D12 1.88742 0.00074 -0.00286 -0.01273 -0.01565 1.87177 Item Value Threshold Converged? Maximum Force 0.034346 0.000450 NO RMS Force 0.010347 0.000300 NO Maximum Displacement 0.050982 0.001800 NO RMS Displacement 0.018144 0.001200 NO Predicted change in Energy=-6.204327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.720137 0.296611 -0.074126 2 13 0 -1.758754 0.336752 -0.004206 3 17 0 -2.672648 0.386360 -1.892497 4 17 0 2.651423 0.373206 1.805477 5 17 0 -0.023842 -1.742317 -0.036392 6 17 0 -0.014991 1.611255 -0.041067 7 35 0 -2.744317 0.363856 2.029801 8 35 0 2.719289 0.340631 -2.109094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.479826 0.000000 3 Cl 4.755112 2.098405 0.000000 4 Cl 2.099064 4.767174 6.482354 0.000000 5 Cl 2.683304 2.708041 3.872024 3.876205 0.000000 6 Cl 2.177165 2.160191 3.462846 3.471635 3.353587 7 Br 4.935827 2.260366 3.923018 5.400409 4.013241 8 Br 2.267452 4.948074 5.396479 3.915295 4.019893 6 7 8 6 Cl 0.000000 7 Br 3.646056 0.000000 8 Br 3.656160 6.854341 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.603140 0.663298 -0.038692 2 13 0 -1.612962 -0.665339 -0.063222 3 17 0 -1.694719 -2.761644 -0.109323 4 17 0 1.703778 2.758414 -0.118873 5 17 0 -0.001464 0.002812 2.008043 6 17 0 -0.005671 -0.002986 -1.345537 7 35 0 -3.330461 0.804002 -0.085274 8 35 0 3.333175 -0.801591 -0.087824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5849766 0.2196239 0.1836447 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 327.7985810662 Hartrees. Warning! Cl atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2185. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.28D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000196 0.000250 -0.001133 Ang= 0.13 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.405667560 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2185. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004534928 -0.038986552 -0.001714448 2 13 -0.006918409 -0.039992254 0.000355317 3 17 -0.002469313 0.000248933 0.000519922 4 17 0.002059765 0.000082920 -0.000438376 5 17 0.001131034 0.037934572 -0.000041379 6 17 0.002693445 0.040148841 -0.000053667 7 35 -0.001817698 0.000375691 -0.000910385 8 35 0.000786246 0.000187848 0.002283016 ------------------------------------------------------------------- Cartesian Forces: Max 0.040148841 RMS 0.016164954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031124195 RMS 0.009658071 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -8.36D-04 DEPred=-6.20D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 2.2046D+00 2.6444D-01 Trust test= 1.35D+00 RLast= 8.81D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06670 0.09628 0.12231 0.12674 0.13623 Eigenvalues --- 0.17796 0.18563 0.18626 0.18746 0.19149 Eigenvalues --- 0.21452 0.21618 0.25274 0.25739 0.48741 Eigenvalues --- 3.50016 4.45990 16.72972 RFO step: Lambda=-1.13481709D-03 EMin= 6.66985828D-02 Quartic linear search produced a step of 0.57348. Iteration 1 RMS(Cart)= 0.01904469 RMS(Int)= 0.00015120 Iteration 2 RMS(Cart)= 0.00011395 RMS(Int)= 0.00009774 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96666 0.00052 0.00595 0.00613 0.01209 3.97874 R2 5.07071 -0.02332 0.00668 -0.00430 0.00239 5.07310 R3 4.11425 0.02826 0.01345 0.01303 0.02646 4.14071 R4 4.28486 -0.00170 0.02085 -0.02657 -0.00572 4.27914 R5 3.96541 0.00061 0.00427 0.00504 0.00932 3.97473 R6 5.11746 -0.02216 0.00648 -0.00475 0.00174 5.11920 R7 4.08217 0.03112 0.01350 0.01340 0.02689 4.10906 R8 4.27147 -0.00002 -0.01719 0.01215 -0.00504 4.26643 A1 1.87915 0.00125 -0.00398 0.00029 -0.00383 1.87533 A2 1.89437 0.00152 -0.00301 0.00177 -0.00142 1.89295 A3 2.22361 -0.00375 0.00975 -0.00334 0.00635 2.22996 A4 1.51140 0.00015 -0.01163 -0.00955 -0.02122 1.49017 A5 1.88995 0.00127 -0.00179 0.00247 0.00075 1.89071 A6 1.93167 0.00105 0.00273 0.00595 0.00859 1.94026 A7 1.86134 0.00189 -0.00599 -0.00052 -0.00667 1.85467 A8 1.89891 0.00179 -0.00347 0.00127 -0.00247 1.89644 A9 2.23900 -0.00449 0.01307 -0.00227 0.01068 2.24968 A10 1.50636 -0.00052 -0.01155 -0.00945 -0.02106 1.48530 A11 1.87469 0.00178 -0.00445 0.00111 -0.00328 1.87141 A12 1.93933 0.00117 0.00252 0.00659 0.00892 1.94825 A13 1.40319 0.01229 0.01102 0.01160 0.02272 1.42591 A14 1.86224 -0.01193 0.01217 0.00740 0.01956 1.88180 D1 1.89156 0.00172 -0.00709 -0.00113 -0.00810 1.88346 D2 -0.00006 0.00002 0.00007 0.00001 0.00008 0.00002 D3 -1.93149 -0.00121 0.00123 -0.00326 -0.00208 -1.93357 D4 -1.87617 -0.00147 0.00824 0.00279 0.01095 -1.86522 D5 0.00008 -0.00003 -0.00009 -0.00001 -0.00010 -0.00003 D6 1.88977 0.00145 -0.00620 -0.00060 -0.00691 1.88286 D7 1.89422 0.00175 -0.00749 -0.00148 -0.00881 1.88542 D8 0.00006 -0.00002 -0.00007 -0.00001 -0.00008 -0.00002 D9 -1.93697 -0.00118 0.00126 -0.00404 -0.00288 -1.93984 D10 -1.85600 -0.00185 0.01055 0.00370 0.01417 -1.84183 D11 -0.00007 0.00003 0.00009 0.00001 0.00010 0.00003 D12 1.87177 0.00180 -0.00898 -0.00209 -0.01119 1.86058 Item Value Threshold Converged? Maximum Force 0.031124 0.000450 NO RMS Force 0.009658 0.000300 NO Maximum Displacement 0.047103 0.001800 NO RMS Displacement 0.019046 0.001200 NO Predicted change in Energy=-6.942534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.742906 0.300279 -0.080358 2 13 0 -1.783680 0.343163 0.001596 3 17 0 -2.685777 0.382763 -1.898054 4 17 0 2.667854 0.370865 1.809734 5 17 0 -0.026455 -1.718204 -0.035782 6 17 0 -0.015169 1.607524 -0.041638 7 35 0 -2.762310 0.350569 2.036154 8 35 0 2.738927 0.329395 -2.113758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.527799 0.000000 3 Cl 4.787907 2.103335 0.000000 4 Cl 2.105460 4.804820 6.512235 0.000000 5 Cl 2.684566 2.708961 3.867055 3.876782 0.000000 6 Cl 2.191168 2.174421 3.475409 3.486477 3.325752 7 Br 4.977863 2.257698 3.935085 5.434921 4.007199 8 Br 2.264425 4.992884 5.429253 3.924355 4.019700 6 7 8 6 Cl 0.000000 7 Br 3.666598 0.000000 8 Br 3.675914 6.890997 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.628200 0.661893 -0.044776 2 13 0 -1.640129 -0.665733 -0.073083 3 17 0 -1.712315 -2.767519 -0.109171 4 17 0 1.724731 2.763830 -0.118969 5 17 0 -0.005140 0.002109 1.981003 6 17 0 -0.005211 -0.003894 -1.344743 7 35 0 -3.347310 0.811670 -0.076216 8 35 0 3.350737 -0.807585 -0.078237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5850869 0.2174228 0.1815855 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 326.5712612005 Hartrees. Warning! Cl atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.34D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 0.000131 0.001020 Ang= -0.12 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.406814743 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.1102 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000987565 -0.037162988 0.000977999 2 13 -0.002914949 -0.038172106 -0.001877992 3 17 -0.002040101 0.000496812 0.002147195 4 17 0.001308409 0.000223356 -0.002413650 5 17 0.001287563 0.036093172 -0.000067923 6 17 0.002435635 0.037328119 -0.000024014 7 35 -0.002100300 0.000730807 -0.000588437 8 35 0.001036178 0.000462827 0.001846822 ------------------------------------------------------------------- Cartesian Forces: Max 0.038172106 RMS 0.015251299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027350436 RMS 0.009017607 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.15D-03 DEPred=-6.94D-04 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 2.2046D+00 2.0239D-01 Trust test= 1.65D+00 RLast= 6.75D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07057 0.11049 0.12010 0.12674 0.13663 Eigenvalues --- 0.17541 0.18402 0.18435 0.18628 0.19139 Eigenvalues --- 0.21517 0.21726 0.23571 0.25737 0.39315 Eigenvalues --- 1.84111 4.45459 16.75803 RFO step: Lambda=-1.75484893D-03 EMin= 7.05737768D-02 Quartic linear search produced a step of 1.94910. Iteration 1 RMS(Cart)= 0.04448956 RMS(Int)= 0.00054679 Iteration 2 RMS(Cart)= 0.00046352 RMS(Int)= 0.00030450 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00030450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97874 -0.00158 0.02356 0.00119 0.02474 4.00349 R2 5.07310 -0.02313 0.00465 -0.02523 -0.02047 5.05263 R3 4.14071 0.02479 0.05157 0.00219 0.05361 4.19432 R4 4.27914 -0.00120 -0.01115 0.00985 -0.00129 4.27785 R5 3.97473 -0.00105 0.01816 0.00110 0.01926 3.99399 R6 5.11920 -0.02180 0.00339 -0.02604 -0.02252 5.09667 R7 4.10906 0.02735 0.05241 0.00299 0.05527 4.16433 R8 4.26643 0.00038 -0.00983 -0.00130 -0.01113 4.25530 A1 1.87533 0.00143 -0.00746 0.00512 -0.00260 1.87272 A2 1.89295 0.00116 -0.00276 0.00465 0.00144 1.89440 A3 2.22996 -0.00397 0.01237 -0.01684 -0.00471 2.22525 A4 1.49017 0.00224 -0.04137 0.00011 -0.04132 1.44885 A5 1.89071 0.00126 0.00147 0.00705 0.00893 1.89964 A6 1.94026 0.00035 0.01675 0.00667 0.02329 1.96355 A7 1.85467 0.00226 -0.01300 0.00781 -0.00552 1.84915 A8 1.89644 0.00150 -0.00481 0.00565 0.00020 1.89664 A9 2.24968 -0.00490 0.02083 -0.01979 0.00064 2.25032 A10 1.48530 0.00159 -0.04104 0.00019 -0.04093 1.44437 A11 1.87141 0.00197 -0.00639 0.00807 0.00213 1.87354 A12 1.94825 0.00044 0.01739 0.00660 0.02357 1.97182 A13 1.42591 0.00990 0.04428 0.00589 0.05078 1.47669 A14 1.88180 -0.01373 0.03813 -0.00618 0.03147 1.91327 D1 1.88346 0.00195 -0.01579 0.00521 -0.01032 1.87313 D2 0.00002 0.00003 0.00015 0.00022 0.00038 0.00040 D3 -1.93357 -0.00112 -0.00405 -0.00712 -0.01111 -1.94468 D4 -1.86522 -0.00229 0.02134 -0.00579 0.01544 -1.84978 D5 -0.00003 -0.00003 -0.00020 -0.00028 -0.00049 -0.00052 D6 1.88286 0.00219 -0.01346 0.00758 -0.00641 1.87645 D7 1.88542 0.00199 -0.01716 0.00575 -0.01109 1.87433 D8 -0.00002 -0.00003 -0.00015 -0.00022 -0.00038 -0.00040 D9 -1.93984 -0.00102 -0.00561 -0.00741 -0.01312 -1.95296 D10 -1.84183 -0.00288 0.02761 -0.00805 0.01947 -1.82236 D11 0.00003 0.00003 0.00020 0.00028 0.00049 0.00051 D12 1.86058 0.00279 -0.02182 0.00923 -0.01323 1.84734 Item Value Threshold Converged? Maximum Force 0.027350 0.000450 NO RMS Force 0.009018 0.000300 NO Maximum Displacement 0.114158 0.001800 NO RMS Displacement 0.044373 0.001200 NO Predicted change in Energy=-1.750934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.784275 0.304847 -0.093518 2 13 0 -1.828710 0.351692 0.014832 3 17 0 -2.726439 0.374054 -1.898432 4 17 0 2.711734 0.363454 1.810335 5 17 0 -0.030477 -1.657794 -0.033772 6 17 0 -0.015490 1.602749 -0.042081 7 35 0 -2.813394 0.322605 2.039727 8 35 0 2.794797 0.304747 -2.119196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.614913 0.000000 3 Cl 4.858914 2.113527 0.000000 4 Cl 2.118554 4.882582 6.582460 0.000000 5 Cl 2.673734 2.697043 3.856627 3.873744 0.000000 6 Cl 2.219538 2.203667 3.507844 3.522080 3.260588 7 Br 5.068491 2.251810 3.939455 5.530038 3.995748 8 Br 2.263742 5.092455 5.526082 3.930847 4.022776 6 7 8 6 Cl 0.000000 7 Br 3.714963 0.000000 8 Br 3.727858 6.982031 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.677478 0.649026 -0.054772 2 13 0 -1.694149 -0.654279 -0.088361 3 17 0 -1.778482 -2.766043 -0.106560 4 17 0 1.792602 2.763515 -0.117647 5 17 0 -0.011716 0.002961 1.914511 6 17 0 -0.005176 -0.004885 -1.346060 7 35 0 -3.387804 0.829354 -0.056556 8 35 0 3.395342 -0.825240 -0.057485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5891548 0.2118025 0.1768632 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.2618107950 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.46D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000111 0.000207 0.003682 Ang= 0.42 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.409402740 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.1103 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2176. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004457006 -0.033544167 0.005207194 2 13 0.004033746 -0.034575524 -0.006566405 3 17 -0.000773010 0.000951872 0.005112772 4 17 -0.000467652 0.000500189 -0.006063048 5 17 0.001534708 0.031594123 -0.000156035 6 17 0.001945167 0.032824327 -0.000019086 7 35 -0.002385364 0.001315016 0.000535488 8 35 0.000569411 0.000934164 0.001949120 ------------------------------------------------------------------- Cartesian Forces: Max 0.034575524 RMS 0.013823909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022369039 RMS 0.008178955 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.59D-03 DEPred=-1.75D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.2046D+00 3.9708D-01 Trust test= 1.48D+00 RLast= 1.32D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06818 0.10550 0.11944 0.12664 0.13598 Eigenvalues --- 0.17158 0.18183 0.18311 0.18494 0.19371 Eigenvalues --- 0.21250 0.21714 0.21915 0.25738 0.35475 Eigenvalues --- 1.37017 4.47460 16.80200 RFO step: Lambda=-2.62334102D-03 EMin= 6.81806975D-02 Quartic linear search produced a step of 0.90822. Iteration 1 RMS(Cart)= 0.05089620 RMS(Int)= 0.00063453 Iteration 2 RMS(Cart)= 0.00073224 RMS(Int)= 0.00037953 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00037953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00349 -0.00564 0.02247 0.00095 0.02343 4.02691 R2 5.05263 -0.02237 -0.01859 -0.03913 -0.05746 4.99517 R3 4.19432 0.01831 0.04869 0.00004 0.04843 4.24275 R4 4.27785 -0.00149 -0.00117 -0.00141 -0.00258 4.27527 R5 3.99399 -0.00429 0.01749 0.00117 0.01866 4.01265 R6 5.09667 -0.02078 -0.02046 -0.04028 -0.06048 5.03620 R7 4.16433 0.02030 0.05019 0.00123 0.05112 4.21545 R8 4.25530 0.00151 -0.01011 0.00123 -0.00888 4.24643 A1 1.87272 0.00153 -0.00236 0.00840 0.00597 1.87869 A2 1.89440 0.00028 0.00131 0.00774 0.00881 1.90320 A3 2.22525 -0.00355 -0.00428 -0.02562 -0.03010 2.19515 A4 1.44885 0.00664 -0.03753 0.00446 -0.03305 1.41580 A5 1.89964 0.00076 0.00811 0.00973 0.01840 1.91804 A6 1.96355 -0.00134 0.02115 0.00808 0.02928 1.99283 A7 1.84915 0.00256 -0.00501 0.01265 0.00754 1.85669 A8 1.89664 0.00067 0.00018 0.00919 0.00905 1.90570 A9 2.25032 -0.00467 0.00058 -0.03047 -0.03019 2.22014 A10 1.44437 0.00604 -0.03717 0.00456 -0.03261 1.41176 A11 1.87354 0.00180 0.00193 0.01213 0.01470 1.88824 A12 1.97182 -0.00121 0.02141 0.00826 0.02951 2.00133 A13 1.47669 0.00488 0.04612 0.00531 0.05255 1.52923 A14 1.91327 -0.01756 0.02858 -0.01434 0.01312 1.92639 D1 1.87313 0.00217 -0.00938 0.00936 0.00007 1.87320 D2 0.00040 0.00001 0.00034 0.00023 0.00057 0.00097 D3 -1.94468 -0.00068 -0.01009 -0.00976 -0.01965 -1.96433 D4 -1.84978 -0.00370 0.01403 -0.01030 0.00377 -1.84601 D5 -0.00052 -0.00001 -0.00045 -0.00028 -0.00072 -0.00124 D6 1.87645 0.00344 -0.00582 0.01203 0.00557 1.88202 D7 1.87433 0.00214 -0.01007 0.00997 -0.00002 1.87431 D8 -0.00040 -0.00001 -0.00035 -0.00023 -0.00058 -0.00098 D9 -1.95296 -0.00045 -0.01191 -0.01005 -0.02187 -1.97483 D10 -1.82236 -0.00458 0.01768 -0.01411 0.00363 -1.81873 D11 0.00051 0.00001 0.00044 0.00028 0.00072 0.00123 D12 1.84734 0.00443 -0.01202 0.01521 0.00245 1.84980 Item Value Threshold Converged? Maximum Force 0.022369 0.000450 NO RMS Force 0.008179 0.000300 NO Maximum Displacement 0.134641 0.001800 NO RMS Displacement 0.050671 0.001200 NO Predicted change in Energy=-2.068759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.813272 0.304983 -0.106866 2 13 0 -1.858764 0.352659 0.027517 3 17 0 -2.783197 0.363269 -1.884063 4 17 0 2.767549 0.352101 1.797888 5 17 0 -0.031639 -1.586545 -0.031987 6 17 0 -0.015072 1.606446 -0.042705 7 35 0 -2.877956 0.294892 2.029372 8 35 0 2.862102 0.278550 -2.111261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.674804 0.000000 3 Cl 4.928424 2.123401 0.000000 4 Cl 2.130951 4.953482 6.660906 0.000000 5 Cl 2.643328 2.665040 3.847471 3.865520 0.000000 6 Cl 2.245165 2.230720 3.549451 3.564288 3.193052 7 Br 5.154729 2.247112 3.915180 5.650538 3.986292 8 Br 2.262375 5.183284 5.650504 3.910984 4.021902 6 7 8 6 Cl 0.000000 7 Br 3.769586 0.000000 8 Br 3.784225 7.077667 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.719181 0.620492 -0.060757 2 13 0 -1.737455 -0.626366 -0.095362 3 17 0 -1.881086 -2.744897 -0.100700 4 17 0 1.892875 2.743703 -0.113247 5 17 0 -0.014595 0.005255 1.837317 6 17 0 -0.004664 -0.005806 -1.355700 7 35 0 -3.430372 0.850121 -0.035968 8 35 0 3.440788 -0.847091 -0.036056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5987646 0.2056166 0.1722156 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.5923975911 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.55D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000211 0.000095 0.005759 Ang= 0.66 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.412665109 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.1104 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2163. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007635626 -0.030063615 0.009197036 2 13 0.008462906 -0.031094812 -0.010710959 3 17 0.001139295 0.001268216 0.007364559 4 17 -0.002665069 0.000728829 -0.008861228 5 17 0.001560251 0.026239715 -0.000252450 6 17 0.001457126 0.030013809 -0.000042711 7 35 -0.002120666 0.001652758 0.001909993 8 35 -0.000198216 0.001255101 0.001395760 ------------------------------------------------------------------- Cartesian Forces: Max 0.031094812 RMS 0.012831690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021067998 RMS 0.007966983 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -3.26D-03 DEPred=-2.07D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.2046D+00 4.5766D-01 Trust test= 1.58D+00 RLast= 1.53D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06388 0.07016 0.11959 0.12635 0.13683 Eigenvalues --- 0.17564 0.18005 0.18185 0.18567 0.20011 Eigenvalues --- 0.21166 0.21785 0.22110 0.25739 0.36691 Eigenvalues --- 1.17023 4.48905 16.81900 RFO step: Lambda=-3.35875438D-03 EMin= 6.38830695D-02 Quartic linear search produced a step of 1.37062. Iteration 1 RMS(Cart)= 0.07279587 RMS(Int)= 0.00157424 Iteration 2 RMS(Cart)= 0.00233985 RMS(Int)= 0.00080885 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00080885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02691 -0.00910 0.03211 -0.00635 0.02576 4.05267 R2 4.99517 -0.02102 -0.07876 -0.05903 -0.13706 4.85811 R3 4.24275 0.01316 0.06638 -0.00757 0.05801 4.30075 R4 4.27527 -0.00134 -0.00354 0.00533 0.00179 4.27706 R5 4.01265 -0.00712 0.02557 -0.00534 0.02024 4.03289 R6 5.03620 -0.01941 -0.08289 -0.06062 -0.14281 4.89339 R7 4.21545 0.01461 0.07007 -0.00586 0.06339 4.27884 R8 4.24643 0.00262 -0.01217 0.00169 -0.01047 4.23595 A1 1.87869 0.00105 0.00818 0.00605 0.01446 1.89315 A2 1.90320 -0.00096 0.01207 0.00227 0.01443 1.91763 A3 2.19515 -0.00189 -0.04126 -0.01588 -0.05723 2.13793 A4 1.41580 0.01081 -0.04530 0.00921 -0.03601 1.37979 A5 1.91804 -0.00042 0.02522 0.00656 0.03247 1.95051 A6 1.99283 -0.00327 0.04014 0.00293 0.04336 2.03619 A7 1.85669 0.00204 0.01033 0.00959 0.02013 1.87682 A8 1.90570 -0.00061 0.01241 0.00343 0.01607 1.92176 A9 2.22014 -0.00294 -0.04137 -0.01994 -0.06141 2.15873 A10 1.41176 0.01029 -0.04470 0.00931 -0.03536 1.37640 A11 1.88824 0.00077 0.02015 0.00891 0.02990 1.91814 A12 2.00133 -0.00306 0.04045 0.00338 0.04401 2.04534 A13 1.52923 -0.00003 0.07202 0.00449 0.07935 1.60858 A14 1.92639 -0.02107 0.01798 -0.02301 -0.00799 1.91841 D1 1.87320 0.00199 0.00009 0.00474 0.00466 1.87786 D2 0.00097 -0.00001 0.00079 0.00012 0.00093 0.00191 D3 -1.96433 -0.00007 -0.02693 -0.00589 -0.03247 -1.99681 D4 -1.84601 -0.00454 0.00517 -0.00929 -0.00384 -1.84984 D5 -0.00124 0.00003 -0.00099 -0.00013 -0.00108 -0.00232 D6 1.88202 0.00419 0.00764 0.01088 0.01784 1.89985 D7 1.87431 0.00187 -0.00003 0.00514 0.00479 1.87910 D8 -0.00098 0.00001 -0.00079 -0.00012 -0.00094 -0.00192 D9 -1.97483 0.00029 -0.02997 -0.00607 -0.03576 -2.01059 D10 -1.81873 -0.00551 0.00498 -0.01275 -0.00750 -1.82624 D11 0.00123 -0.00003 0.00098 0.00013 0.00107 0.00230 D12 1.84980 0.00538 0.00336 0.01384 0.01638 1.86618 Item Value Threshold Converged? Maximum Force 0.021068 0.000450 NO RMS Force 0.007967 0.000300 NO Maximum Displacement 0.226805 0.001800 NO RMS Displacement 0.072335 0.001200 NO Predicted change in Energy=-3.409494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.833819 0.300067 -0.124633 2 13 0 -1.879206 0.346085 0.044614 3 17 0 -2.858101 0.344263 -1.851748 4 17 0 2.837365 0.331183 1.770402 5 17 0 -0.031421 -1.466525 -0.029544 6 17 0 -0.013786 1.626458 -0.043480 7 35 0 -2.964050 0.250099 2.003831 8 35 0 2.951677 0.234725 -2.091547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.717165 0.000000 3 Cl 4.999900 2.134111 0.000000 4 Cl 2.144582 5.022410 6.749702 0.000000 5 Cl 2.570800 2.589471 3.819621 3.834252 0.000000 6 Cl 2.275861 2.264267 3.606104 3.618973 3.093064 7 Br 5.249039 2.241570 3.858184 5.806675 3.960016 8 Br 2.263321 5.283277 5.815757 3.864844 4.005619 6 7 8 6 Cl 0.000000 7 Br 3.845764 0.000000 8 Br 3.863350 7.195011 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.756852 0.575021 -0.065388 2 13 0 -1.776051 -0.580332 -0.098132 3 17 0 -2.020763 -2.700348 -0.089430 4 17 0 2.025007 2.702431 -0.103471 5 17 0 -0.016452 0.009275 1.707840 6 17 0 -0.003693 -0.006559 -1.385158 7 35 0 -3.483577 0.868692 -0.001595 8 35 0 3.498431 -0.869050 -0.000705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6188345 0.1982436 0.1670282 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 321.6637574676 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.63D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000311 0.000071 0.007229 Ang= 0.83 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.417492791 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.1104 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2161. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009158387 -0.024742198 0.012973620 2 13 0.011893496 -0.025730793 -0.015258085 3 17 0.003782444 0.001538637 0.008970329 4 17 -0.005480196 0.000973259 -0.011115961 5 17 0.001371814 0.015631938 -0.000368932 6 17 0.000879503 0.028934221 -0.000110074 7 35 -0.001597597 0.001856823 0.004153782 8 35 -0.001691077 0.001538114 0.000755322 ------------------------------------------------------------------- Cartesian Forces: Max 0.028934221 RMS 0.011665103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025887007 RMS 0.008578017 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -4.83D-03 DEPred=-3.41D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.2046D+00 8.1380D-01 Trust test= 1.42D+00 RLast= 2.71D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04501 0.06860 0.11947 0.12566 0.13747 Eigenvalues --- 0.17500 0.17828 0.18033 0.18453 0.19643 Eigenvalues --- 0.21514 0.22025 0.22892 0.25739 0.36722 Eigenvalues --- 1.12487 4.50444 16.80982 RFO step: Lambda=-3.71933891D-03 EMin= 4.50108576D-02 Quartic linear search produced a step of 0.72699. Iteration 1 RMS(Cart)= 0.05393165 RMS(Int)= 0.00122801 Iteration 2 RMS(Cart)= 0.00191454 RMS(Int)= 0.00063535 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00063535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05267 -0.01237 0.01873 -0.00940 0.00932 4.06200 R2 4.85811 -0.01742 -0.09964 -0.05638 -0.15538 4.70272 R3 4.30075 0.00820 0.04217 -0.00865 0.03284 4.33360 R4 4.27706 -0.00154 0.00130 -0.00178 -0.00049 4.27657 R5 4.03289 -0.00971 0.01471 -0.00711 0.00761 4.04049 R6 4.89339 -0.01599 -0.10382 -0.05790 -0.16109 4.73230 R7 4.27884 0.00900 0.04609 -0.00706 0.03834 4.31718 R8 4.23595 0.00432 -0.00761 0.01178 0.00417 4.24012 A1 1.89315 -0.00026 0.01051 0.00575 0.01643 1.90958 A2 1.91763 -0.00283 0.01049 0.00223 0.01285 1.93048 A3 2.13793 0.00114 -0.04160 -0.01375 -0.05528 2.08265 A4 1.37979 0.01693 -0.02618 0.01756 -0.00865 1.37114 A5 1.95051 -0.00288 0.02361 0.00326 0.02696 1.97747 A6 2.03619 -0.00614 0.03152 -0.00176 0.02980 2.06599 A7 1.87682 0.00046 0.01463 0.00940 0.02413 1.90095 A8 1.92176 -0.00270 0.01168 0.00312 0.01501 1.93677 A9 2.15873 0.00037 -0.04464 -0.01801 -0.06260 2.09612 A10 1.37640 0.01653 -0.02570 0.01762 -0.00819 1.36822 A11 1.91814 -0.00163 0.02174 0.00674 0.02864 1.94678 A12 2.04534 -0.00584 0.03200 -0.00143 0.03054 2.07588 A13 1.60858 -0.00757 0.05769 -0.00294 0.05724 1.66582 A14 1.91841 -0.02589 -0.00581 -0.03224 -0.04040 1.87801 D1 1.87786 0.00188 0.00339 0.00688 0.01019 1.88805 D2 0.00191 -0.00005 0.00068 0.00001 0.00073 0.00264 D3 -1.99681 0.00055 -0.02361 -0.00415 -0.02778 -2.02458 D4 -1.84984 -0.00534 -0.00279 -0.01152 -0.01419 -1.86404 D5 -0.00232 0.00009 -0.00079 0.00004 -0.00070 -0.00302 D6 1.89985 0.00493 0.01297 0.01190 0.02483 1.92468 D7 1.87910 0.00160 0.00348 0.00703 0.01034 1.88944 D8 -0.00192 0.00005 -0.00068 -0.00001 -0.00073 -0.00265 D9 -2.01059 0.00110 -0.02600 -0.00358 -0.02963 -2.04021 D10 -1.82624 -0.00627 -0.00545 -0.01552 -0.02088 -1.84712 D11 0.00230 -0.00009 0.00078 -0.00004 0.00070 0.00300 D12 1.86618 0.00626 0.01191 0.01603 0.02783 1.89401 Item Value Threshold Converged? Maximum Force 0.025887 0.000450 NO RMS Force 0.008578 0.000300 NO Maximum Displacement 0.188482 0.001800 NO RMS Displacement 0.053935 0.001200 NO Predicted change in Energy=-3.149664D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.823403 0.291836 -0.134946 2 13 0 -1.865726 0.333277 0.052974 3 17 0 -2.901505 0.325313 -1.817515 4 17 0 2.874388 0.309804 1.740027 5 17 0 -0.028824 -1.366785 -0.028968 6 17 0 -0.011567 1.664328 -0.044894 7 35 0 -3.015101 0.212282 1.976205 8 35 0 3.001229 0.196298 -2.064987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.694145 0.000000 3 Cl 5.015667 2.138137 0.000000 4 Cl 2.149515 5.031439 6.783605 0.000000 5 Cl 2.488574 2.504223 3.783437 3.790638 0.000000 6 Cl 2.293241 2.284553 3.645119 3.653685 3.031203 7 Br 5.279622 2.243774 3.797103 5.895029 3.928361 8 Br 2.263065 5.309593 5.909329 3.808820 3.971124 6 7 8 6 Cl 0.000000 7 Br 3.900576 0.000000 8 Br 3.913160 7.247601 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.758573 0.537497 -0.065246 2 13 0 -1.773886 -0.543093 -0.092953 3 17 0 -2.110228 -2.654550 -0.077009 4 17 0 2.107654 2.658318 -0.091261 5 17 0 -0.014133 0.011468 1.600230 6 17 0 -0.001186 -0.007693 -1.430885 7 35 0 -3.509499 0.873755 0.028321 8 35 0 3.523877 -0.875340 0.029916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6387968 0.1947882 0.1650809 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 322.5794435905 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2164. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.62D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000212 0.000007 0.004506 Ang= 0.52 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.422069156 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.1104 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2164. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007112348 -0.019308008 0.014429336 2 13 0.010299669 -0.020261615 -0.015799157 3 17 0.005648210 0.001548024 0.008501261 4 17 -0.007223252 0.001078835 -0.010925205 5 17 0.000903306 0.004950656 -0.000396633 6 17 0.000478852 0.028566521 -0.000162235 7 35 -0.000310554 0.001840549 0.004855170 8 35 -0.002683884 0.001585039 -0.000502538 ------------------------------------------------------------------- Cartesian Forces: Max 0.028566521 RMS 0.010319678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027269664 RMS 0.009023449 Search for a local minimum. Step number 17 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 15 16 17 DE= -4.58D-03 DEPred=-3.15D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 2.2046D+00 8.1240D-01 Trust test= 1.45D+00 RLast= 2.71D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03593 0.06873 0.11944 0.12485 0.13778 Eigenvalues --- 0.17484 0.17821 0.18050 0.18389 0.19254 Eigenvalues --- 0.21419 0.22014 0.23751 0.25739 0.36454 Eigenvalues --- 0.97741 4.50862 16.76012 RFO step: Lambda=-3.95636918D-03 EMin= 3.59321062D-02 Quartic linear search produced a step of 0.92120. Iteration 1 RMS(Cart)= 0.04798450 RMS(Int)= 0.00115437 Iteration 2 RMS(Cart)= 0.00162985 RMS(Int)= 0.00036825 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00036825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06200 -0.01305 0.00859 -0.01713 -0.00854 4.05345 R2 4.70272 -0.01247 -0.14314 -0.04093 -0.18381 4.51891 R3 4.33360 0.00625 0.03026 -0.00961 0.02037 4.35397 R4 4.27657 -0.00103 -0.00045 0.00135 0.00090 4.27748 R5 4.04049 -0.01018 0.00701 -0.01271 -0.00571 4.03479 R6 4.73230 -0.01154 -0.14840 -0.04202 -0.19016 4.54214 R7 4.31718 0.00662 0.03531 -0.00853 0.02651 4.34369 R8 4.24012 0.00422 0.00384 0.00725 0.01109 4.25121 A1 1.90958 -0.00173 0.01513 0.00178 0.01686 1.92644 A2 1.93048 -0.00438 0.01183 -0.00314 0.00850 1.93897 A3 2.08265 0.00408 -0.05092 0.00194 -0.04892 2.03373 A4 1.37114 0.02030 -0.00797 0.02555 0.01736 1.38849 A5 1.97747 -0.00499 0.02483 -0.00432 0.02010 1.99757 A6 2.06599 -0.00822 0.02745 -0.01331 0.01369 2.07969 A7 1.90095 -0.00139 0.02223 0.00388 0.02595 1.92690 A8 1.93677 -0.00455 0.01383 -0.00335 0.01012 1.94690 A9 2.09612 0.00370 -0.05767 -0.00063 -0.05839 2.03774 A10 1.36822 0.02005 -0.00754 0.02555 0.01767 1.38588 A11 1.94678 -0.00389 0.02638 -0.00044 0.02550 1.97228 A12 2.07588 -0.00796 0.02813 -0.01341 0.01408 2.08996 A13 1.66582 -0.01308 0.05273 -0.01463 0.03936 1.70518 A14 1.87801 -0.02727 -0.03722 -0.03647 -0.07439 1.80362 D1 1.88805 0.00161 0.00939 0.00403 0.01364 1.90169 D2 0.00264 -0.00008 0.00067 -0.00024 0.00048 0.00312 D3 -2.02458 0.00108 -0.02559 0.00448 -0.02155 -2.04613 D4 -1.86404 -0.00520 -0.01307 -0.01038 -0.02356 -1.88760 D5 -0.00302 0.00012 -0.00065 0.00032 -0.00030 -0.00332 D6 1.92468 0.00474 0.02287 0.00840 0.03165 1.95634 D7 1.88944 0.00126 0.00953 0.00377 0.01357 1.90302 D8 -0.00265 0.00008 -0.00067 0.00024 -0.00048 -0.00313 D9 -2.04021 0.00173 -0.02729 0.00600 -0.02182 -2.06203 D10 -1.84712 -0.00592 -0.01924 -0.01353 -0.03289 -1.88001 D11 0.00300 -0.00012 0.00065 -0.00032 0.00030 0.00331 D12 1.89401 0.00600 0.02564 0.01277 0.03873 1.93275 Item Value Threshold Converged? Maximum Force 0.027270 0.000450 NO RMS Force 0.009023 0.000300 NO Maximum Displacement 0.161407 0.001800 NO RMS Displacement 0.048405 0.001200 NO Predicted change in Energy=-3.821819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.783970 0.279079 -0.137314 2 13 0 -1.821327 0.313280 0.053646 3 17 0 -2.910085 0.304271 -1.782995 4 17 0 2.875532 0.286052 1.709154 5 17 0 -0.024811 -1.281372 -0.029381 6 17 0 -0.008844 1.723390 -0.046248 7 35 0 -3.028568 0.179707 1.947217 8 35 0 3.010430 0.161947 -2.036183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.610513 0.000000 3 Cl 4.974239 2.135117 0.000000 4 Cl 2.144995 4.980154 6.757870 0.000000 5 Cl 2.391306 2.403597 3.730179 3.727105 0.000000 6 Cl 2.304021 2.298583 3.667068 3.669742 3.004852 7 Br 5.245538 2.249641 3.734172 5.909855 3.881269 8 Br 2.263543 5.266513 5.927635 3.749820 3.914475 6 7 8 6 Cl 0.000000 7 Br 3.933903 0.000000 8 Br 3.938777 7.234452 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.726500 0.509908 -0.059299 2 13 0 -1.735446 -0.514951 -0.079256 3 17 0 -2.147845 -2.609787 -0.061567 4 17 0 2.138264 2.614951 -0.074986 5 17 0 -0.009577 0.012751 1.508253 6 17 0 0.001894 -0.008447 -1.496502 7 35 0 -3.505636 0.866833 0.054855 8 35 0 3.517343 -0.869559 0.057226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6576786 0.1952006 0.1662675 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 325.3456894360 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2174. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.51D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000136 -0.000020 0.002074 Ang= 0.24 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.427131410 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.1103 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2174. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001551069 -0.011631880 0.013101638 2 13 0.004486673 -0.012501397 -0.013419012 3 17 0.006445681 0.001306133 0.006097751 4 17 -0.007590876 0.001023846 -0.008416525 5 17 0.000215444 -0.007018460 -0.000361916 6 17 0.000161870 0.025710449 -0.000190818 7 35 0.001228705 0.001659783 0.004991407 8 35 -0.003396429 0.001451526 -0.001802525 ------------------------------------------------------------------- Cartesian Forces: Max 0.025710449 RMS 0.008247181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023815481 RMS 0.008465472 Search for a local minimum. Step number 18 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 16 17 18 DE= -5.06D-03 DEPred=-3.82D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.2046D+00 9.1396D-01 Trust test= 1.32D+00 RLast= 3.05D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04174 0.06923 0.11938 0.12395 0.13787 Eigenvalues --- 0.17514 0.17972 0.18236 0.18387 0.18908 Eigenvalues --- 0.21217 0.21868 0.23999 0.25739 0.34539 Eigenvalues --- 0.78675 4.50354 16.66346 RFO step: Lambda=-3.52640761D-03 EMin= 4.17410355D-02 Quartic linear search produced a step of 0.57660. Iteration 1 RMS(Cart)= 0.03760396 RMS(Int)= 0.00073975 Iteration 2 RMS(Cart)= 0.00069255 RMS(Int)= 0.00034183 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00034183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05345 -0.01111 -0.00493 -0.02115 -0.02608 4.02737 R2 4.51891 -0.00476 -0.10598 -0.00557 -0.11173 4.40718 R3 4.35397 0.00541 0.01175 -0.00680 0.00513 4.35910 R4 4.27748 -0.00040 0.00052 0.00050 0.00102 4.27850 R5 4.03479 -0.00854 -0.00329 -0.01564 -0.01893 4.01585 R6 4.54214 -0.00455 -0.10964 -0.00564 -0.11546 4.42668 R7 4.34369 0.00547 0.01529 -0.00678 0.00869 4.35238 R8 4.25121 0.00344 0.00639 0.01047 0.01686 4.26807 A1 1.92644 -0.00297 0.00972 -0.00127 0.00826 1.93470 A2 1.93897 -0.00534 0.00490 -0.00676 -0.00237 1.93660 A3 2.03373 0.00667 -0.02821 0.01598 -0.01246 2.02128 A4 1.38849 0.02012 0.01001 0.02671 0.03659 1.42509 A5 1.99757 -0.00620 0.01159 -0.00984 0.00176 1.99933 A6 2.07969 -0.00928 0.00789 -0.02286 -0.01546 2.06423 A7 1.92690 -0.00309 0.01496 -0.00099 0.01374 1.94064 A8 1.94690 -0.00586 0.00584 -0.00802 -0.00298 1.94392 A9 2.03774 0.00679 -0.03366 0.01531 -0.01882 2.01892 A10 1.38588 0.02003 0.01019 0.02666 0.03664 1.42252 A11 1.97228 -0.00538 0.01470 -0.00584 0.00886 1.98114 A12 2.08996 -0.00919 0.00812 -0.02373 -0.01640 2.07356 A13 1.70518 -0.01633 0.02270 -0.02574 -0.00357 1.70162 A14 1.80362 -0.02382 -0.04289 -0.02763 -0.06966 1.73395 D1 1.90169 0.00101 0.00787 0.00117 0.00935 1.91105 D2 0.00312 -0.00012 0.00028 -0.00049 -0.00021 0.00291 D3 -2.04613 0.00187 -0.01242 0.01378 0.00106 -2.04506 D4 -1.88760 -0.00399 -0.01359 -0.00780 -0.02143 -1.90903 D5 -0.00332 0.00014 -0.00017 0.00053 0.00035 -0.00298 D6 1.95634 0.00337 0.01825 0.00268 0.02076 1.97710 D7 1.90302 0.00065 0.00783 0.00075 0.00900 1.91202 D8 -0.00313 0.00012 -0.00028 0.00049 0.00021 -0.00292 D9 -2.06203 0.00253 -0.01258 0.01619 0.00319 -2.05884 D10 -1.88001 -0.00432 -0.01896 -0.00947 -0.02838 -1.90839 D11 0.00331 -0.00014 0.00017 -0.00053 -0.00034 0.00296 D12 1.93275 0.00435 0.02233 0.00680 0.02884 1.96158 Item Value Threshold Converged? Maximum Force 0.023815 0.000450 NO RMS Force 0.008465 0.000300 NO Maximum Displacement 0.094327 0.001800 NO RMS Displacement 0.037735 0.001200 NO Predicted change in Energy=-2.836124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.738679 0.265015 -0.129050 2 13 0 -1.771411 0.292516 0.044597 3 17 0 -2.877182 0.293050 -1.770152 4 17 0 2.838835 0.273061 1.696210 5 17 0 -0.021010 -1.262375 -0.030882 6 17 0 -0.007237 1.770350 -0.046780 7 35 0 -2.997754 0.177451 1.937729 8 35 0 2.973377 0.157287 -2.023778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.514490 0.000000 3 Cl 4.898997 2.125099 0.000000 4 Cl 2.131193 4.897201 6.684977 0.000000 5 Cl 2.332179 2.342496 3.688107 3.676837 0.000000 6 Cl 2.306734 2.303183 3.659099 3.657871 3.032798 7 Br 5.168466 2.258563 3.711642 5.842367 3.848316 8 Br 2.264085 5.177787 5.857627 3.724221 3.866966 6 7 8 6 Cl 0.000000 7 Br 3.926677 0.000000 8 Br 3.923589 7.165776 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.679818 0.509633 -0.045426 2 13 0 -1.682318 -0.513851 -0.058142 3 17 0 -2.109345 -2.595588 -0.050068 4 17 0 2.097979 2.599333 -0.062079 5 17 0 -0.004296 0.012311 1.489335 6 17 0 0.003887 -0.008452 -1.543381 7 35 0 -3.476153 0.853528 0.058215 8 35 0 3.482801 -0.855655 0.060975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6631216 0.1993115 0.1699230 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3355075576 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.35D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 -0.000056 -0.001618 Ang= -0.19 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.431142642 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003124779 -0.005379932 0.009255446 2 13 -0.001407991 -0.006160966 -0.008541260 3 17 0.005334063 0.000810102 0.002948808 4 17 -0.005879398 0.000710625 -0.004557407 5 17 -0.000327673 -0.012479141 -0.000290553 6 17 -0.000006044 0.020028167 -0.000154892 7 35 0.002500637 0.001341601 0.003679908 8 35 -0.003338373 0.001129544 -0.002340049 ------------------------------------------------------------------- Cartesian Forces: Max 0.020028167 RMS 0.006216490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017065322 RMS 0.006713254 Search for a local minimum. Step number 19 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 17 18 19 DE= -4.01D-03 DEPred=-2.84D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.2046D+00 5.9144D-01 Trust test= 1.41D+00 RLast= 1.97D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05789 0.07360 0.11927 0.12350 0.13781 Eigenvalues --- 0.17058 0.18067 0.18231 0.18491 0.18871 Eigenvalues --- 0.21055 0.21681 0.24133 0.25739 0.27700 Eigenvalues --- 0.53102 4.49040 16.56896 RFO step: Lambda=-2.99787914D-03 EMin= 5.78921246D-02 Quartic linear search produced a step of 0.89746. Iteration 1 RMS(Cart)= 0.05859811 RMS(Int)= 0.00109128 Iteration 2 RMS(Cart)= 0.00101541 RMS(Int)= 0.00066860 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00066860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02737 -0.00694 -0.02341 -0.01779 -0.04120 3.98617 R2 4.40718 0.00118 -0.10028 0.03659 -0.06403 4.34315 R3 4.35910 0.00485 0.00460 -0.00652 -0.00158 4.35752 R4 4.27850 0.00009 0.00092 -0.00051 0.00040 4.27891 R5 4.01585 -0.00530 -0.01699 -0.01361 -0.03060 3.98525 R6 4.42668 0.00078 -0.10362 0.03781 -0.06616 4.36052 R7 4.35238 0.00477 0.00780 -0.00782 0.00032 4.35271 R8 4.26807 0.00166 0.01513 0.00218 0.01731 4.28538 A1 1.93470 -0.00309 0.00741 -0.00538 0.00186 1.93655 A2 1.93660 -0.00477 -0.00213 -0.00946 -0.01242 1.92418 A3 2.02128 0.00715 -0.01118 0.03104 0.01920 2.04047 A4 1.42509 0.01576 0.03284 0.02229 0.05522 1.48031 A5 1.99933 -0.00556 0.00158 -0.01483 -0.01242 1.98691 A6 2.06423 -0.00825 -0.01387 -0.02930 -0.04361 2.02062 A7 1.94064 -0.00349 0.01233 -0.00770 0.00445 1.94509 A8 1.94392 -0.00535 -0.00267 -0.01116 -0.01502 1.92889 A9 2.01892 0.00753 -0.01689 0.03278 0.01480 2.03372 A10 1.42252 0.01581 0.03288 0.02222 0.05516 1.47768 A11 1.98114 -0.00501 0.00795 -0.01197 -0.00307 1.97807 A12 2.07356 -0.00830 -0.01472 -0.03032 -0.04594 2.02762 A13 1.70162 -0.01450 -0.00320 -0.03356 -0.03819 1.66342 A14 1.73395 -0.01707 -0.06252 -0.01095 -0.07218 1.66177 D1 1.91105 0.00039 0.00840 -0.00285 0.00588 1.91693 D2 0.00291 -0.00012 -0.00019 -0.00069 -0.00090 0.00202 D3 -2.04506 0.00245 0.00095 0.02288 0.02377 -2.02130 D4 -1.90903 -0.00225 -0.01923 -0.00169 -0.02062 -1.92965 D5 -0.00298 0.00013 0.00031 0.00066 0.00096 -0.00202 D6 1.97710 0.00144 0.01863 -0.00672 0.01072 1.98782 D7 1.91202 0.00012 0.00808 -0.00317 0.00529 1.91731 D8 -0.00292 0.00013 0.00019 0.00069 0.00090 -0.00202 D9 -2.05884 0.00296 0.00287 0.02535 0.02798 -2.03086 D10 -1.90839 -0.00222 -0.02547 -0.00067 -0.02558 -1.93397 D11 0.00296 -0.00013 -0.00031 -0.00066 -0.00095 0.00201 D12 1.96158 0.00204 0.02588 -0.00441 0.01989 1.98147 Item Value Threshold Converged? Maximum Force 0.017065 0.000450 NO RMS Force 0.006713 0.000300 NO Maximum Displacement 0.151141 0.001800 NO RMS Displacement 0.058996 0.001200 NO Predicted change in Energy=-2.842405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.686300 0.246116 -0.110859 2 13 0 -1.714919 0.266615 0.026939 3 17 0 -2.807683 0.287418 -1.776642 4 17 0 2.768362 0.266347 1.699740 5 17 0 -0.017084 -1.294867 -0.033304 6 17 0 -0.006843 1.810170 -0.046184 7 35 0 -2.925233 0.204063 1.943655 8 35 0 2.893396 0.180492 -2.025451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404070 0.000000 3 Cl 4.792956 2.108904 0.000000 4 Cl 2.109392 4.785192 6.570994 0.000000 5 Cl 2.298296 2.307487 3.651068 3.633118 0.000000 6 Cl 2.305901 2.303352 3.627391 3.624003 3.105081 7 Br 5.048667 2.267725 3.723087 5.699158 3.822629 8 Br 2.264299 5.045423 5.707508 3.728277 3.823118 6 7 8 6 Cl 0.000000 7 Br 3.880212 0.000000 8 Br 3.871012 7.043494 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.617752 0.533035 -0.020355 2 13 0 -1.614320 -0.535318 -0.025321 3 17 0 -2.002311 -2.608182 -0.038489 4 17 0 1.993098 2.608577 -0.048182 5 17 0 0.002005 0.010587 1.528377 6 17 0 0.004249 -0.007079 -1.576653 7 35 0 -3.421642 0.832851 0.040083 8 35 0 3.421804 -0.833899 0.042427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6572063 0.2072944 0.1761592 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 331.7207257897 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.18D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000202 -0.000127 -0.005132 Ang= -0.59 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.434945784 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.005522981 -0.000377594 0.003037585 2 13 -0.005504354 -0.000991197 -0.001883472 3 17 0.002450329 0.000052789 -0.001059871 4 17 -0.002169976 0.000139221 0.000822423 5 17 -0.000770583 -0.012315229 -0.000195161 6 17 -0.000084578 0.012291742 -0.000070806 7 35 0.003032538 0.000664434 0.001628471 8 35 -0.002476357 0.000535833 -0.002279170 ------------------------------------------------------------------- Cartesian Forces: Max 0.012315229 RMS 0.004155995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008585536 RMS 0.004066999 Search for a local minimum. Step number 20 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 18 19 20 DE= -3.80D-03 DEPred=-2.84D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.2046D+00 5.3954D-01 Trust test= 1.34D+00 RLast= 1.80D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06407 0.09046 0.11887 0.12332 0.13024 Eigenvalues --- 0.14362 0.18162 0.18550 0.18795 0.19093 Eigenvalues --- 0.20912 0.21437 0.23459 0.24644 0.25745 Eigenvalues --- 0.44732 4.46866 16.46998 RFO step: Lambda=-1.42026022D-03 EMin= 6.40675762D-02 Quartic linear search produced a step of 0.69218. Iteration 1 RMS(Cart)= 0.05895017 RMS(Int)= 0.00092963 Iteration 2 RMS(Cart)= 0.00090038 RMS(Int)= 0.00053581 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00053581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98617 -0.00041 -0.02852 0.00254 -0.02597 3.96020 R2 4.34315 0.00492 -0.04432 0.04515 0.00072 4.34387 R3 4.35752 0.00419 -0.00109 -0.00183 -0.00280 4.35472 R4 4.27891 0.00059 0.00028 0.00155 0.00183 4.28073 R5 3.98525 -0.00037 -0.02118 0.00114 -0.02004 3.96521 R6 4.36052 0.00399 -0.04579 0.04647 0.00056 4.36108 R7 4.35271 0.00406 0.00022 -0.00330 -0.00298 4.34973 R8 4.28538 -0.00026 0.01198 -0.00395 0.00803 4.29341 A1 1.93655 -0.00241 0.00129 -0.00619 -0.00491 1.93164 A2 1.92418 -0.00272 -0.00860 -0.00447 -0.01356 1.91063 A3 2.04047 0.00573 0.01329 0.02624 0.03897 2.07944 A4 1.48031 0.00838 0.03822 0.00708 0.04552 1.52583 A5 1.98691 -0.00375 -0.00860 -0.01192 -0.01952 1.96739 A6 2.02062 -0.00526 -0.03018 -0.01825 -0.04853 1.97209 A7 1.94509 -0.00297 0.00308 -0.00958 -0.00650 1.93859 A8 1.92889 -0.00309 -0.01040 -0.00515 -0.01618 1.91271 A9 2.03372 0.00621 0.01025 0.02912 0.03849 2.07222 A10 1.47768 0.00859 0.03818 0.00708 0.04547 1.52315 A11 1.97807 -0.00358 -0.00213 -0.01160 -0.01259 1.96548 A12 2.02762 -0.00537 -0.03180 -0.01861 -0.05082 1.97680 A13 1.66342 -0.00857 -0.02644 -0.01927 -0.04638 1.61704 A14 1.66177 -0.00839 -0.04996 0.00511 -0.04461 1.61716 D1 1.91693 0.00003 0.00407 -0.00286 0.00132 1.91825 D2 0.00202 -0.00010 -0.00062 -0.00047 -0.00111 0.00091 D3 -2.02130 0.00236 0.01645 0.01778 0.03436 -1.98694 D4 -1.92965 -0.00024 -0.01428 0.00468 -0.00920 -1.93885 D5 -0.00202 0.00010 0.00066 0.00044 0.00111 -0.00091 D6 1.98782 -0.00061 0.00742 -0.01152 -0.00539 1.98244 D7 1.91731 -0.00006 0.00366 -0.00277 0.00094 1.91825 D8 -0.00202 0.00010 0.00062 0.00047 0.00111 -0.00091 D9 -2.03086 0.00262 0.01937 0.01902 0.03840 -1.99246 D10 -1.93397 0.00008 -0.01771 0.00743 -0.00967 -1.94364 D11 0.00201 -0.00009 -0.00066 -0.00044 -0.00111 0.00091 D12 1.98147 -0.00045 0.01377 -0.01200 0.00013 1.98160 Item Value Threshold Converged? Maximum Force 0.008586 0.000450 NO RMS Force 0.004067 0.000300 NO Maximum Displacement 0.159852 0.001800 NO RMS Displacement 0.059476 0.001200 NO Predicted change in Energy=-1.498200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.651293 0.232200 -0.091754 2 13 0 -1.678832 0.248741 0.009382 3 17 0 -2.740234 0.284311 -1.800318 4 17 0 2.703093 0.263568 1.720557 5 17 0 -0.015206 -1.350064 -0.035665 6 17 0 -0.007805 1.830802 -0.044755 7 35 0 -2.844821 0.241541 1.959328 8 35 0 2.808807 0.215255 -2.038881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.331701 0.000000 3 Cl 4.712475 2.098298 0.000000 4 Cl 2.095648 4.704212 6.482809 0.000000 5 Cl 2.298679 2.307782 3.634689 3.616252 0.000000 6 Cl 2.304417 2.301777 3.597194 3.594651 3.180887 7 Br 4.941869 2.271975 3.761344 5.553094 3.810502 8 Br 2.265266 4.933092 5.554595 3.761235 3.799756 6 7 8 6 Cl 0.000000 7 Br 3.819785 0.000000 8 Br 3.810489 6.924585 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.568755 0.567437 0.002041 2 13 0 -1.563607 -0.567703 0.001467 3 17 0 -1.882265 -2.641452 -0.028115 4 17 0 1.877239 2.639919 -0.035270 5 17 0 0.006024 0.008013 1.592274 6 17 0 0.002613 -0.004793 -1.588585 7 35 0 -3.366934 0.814232 0.013322 8 35 0 3.363269 -0.814952 0.014370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6430458 0.2155381 0.1820115 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.7875448296 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2199. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.07D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000350 -0.000144 -0.006184 Ang= -0.71 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.436895248 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2199. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004832325 0.000753795 -0.001541370 2 13 -0.005625415 0.000299757 0.002372111 3 17 -0.000030439 -0.000480111 -0.003209385 4 17 0.000730709 -0.000302719 0.003907105 5 17 -0.000917584 -0.007150626 -0.000096343 6 17 -0.000039443 0.006979797 0.000003640 7 35 0.002392725 -0.000061349 0.000075723 8 35 -0.001342878 -0.000038543 -0.001511482 ------------------------------------------------------------------- Cartesian Forces: Max 0.007150626 RMS 0.002891121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004305575 RMS 0.002211710 Search for a local minimum. Step number 21 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 18 19 20 21 DE= -1.95D-03 DEPred=-1.50D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 2.2046D+00 4.3787D-01 Trust test= 1.30D+00 RLast= 1.46D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06267 0.08976 0.10559 0.11970 0.12349 Eigenvalues --- 0.13993 0.18521 0.18801 0.18998 0.19268 Eigenvalues --- 0.20920 0.21306 0.23413 0.25732 0.26275 Eigenvalues --- 0.41115 4.45037 16.41339 RFO step: Lambda=-5.07418525D-04 EMin= 6.26695293D-02 Quartic linear search produced a step of 0.47736. Iteration 1 RMS(Cart)= 0.03406482 RMS(Int)= 0.00034515 Iteration 2 RMS(Cart)= 0.00039401 RMS(Int)= 0.00015385 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96020 0.00374 -0.01240 0.01201 -0.00039 3.95981 R2 4.34387 0.00431 0.00035 0.02425 0.02463 4.36850 R3 4.35472 0.00386 -0.00134 0.00412 0.00276 4.35748 R4 4.28073 0.00062 0.00087 0.00085 0.00172 4.28245 R5 3.96521 0.00277 -0.00957 0.00846 -0.00110 3.96410 R6 4.36108 0.00318 0.00027 0.02472 0.02501 4.38609 R7 4.34973 0.00379 -0.00142 0.00343 0.00197 4.35170 R8 4.29341 -0.00116 0.00383 -0.00566 -0.00183 4.29159 A1 1.93164 -0.00152 -0.00234 -0.00507 -0.00737 1.92428 A2 1.91063 -0.00055 -0.00647 0.00048 -0.00604 1.90459 A3 2.07944 0.00328 0.01860 0.01380 0.03229 2.11173 A4 1.52583 0.00237 0.02173 -0.00302 0.01880 1.54463 A5 1.96739 -0.00207 -0.00932 -0.00696 -0.01594 1.95145 A6 1.97209 -0.00199 -0.02317 -0.00449 -0.02762 1.94447 A7 1.93859 -0.00203 -0.00310 -0.00780 -0.01086 1.92773 A8 1.91271 -0.00063 -0.00773 0.00069 -0.00705 1.90566 A9 2.07222 0.00372 0.01838 0.01664 0.03485 2.10706 A10 1.52315 0.00263 0.02171 -0.00297 0.01884 1.54199 A11 1.96548 -0.00221 -0.00601 -0.00843 -0.01405 1.95143 A12 1.97680 -0.00207 -0.02426 -0.00435 -0.02864 1.94816 A13 1.61704 -0.00248 -0.02214 -0.00199 -0.02411 1.59293 A14 1.61716 -0.00252 -0.02130 0.00798 -0.01353 1.60363 D1 1.91825 0.00015 0.00063 -0.00124 -0.00064 1.91761 D2 0.00091 -0.00004 -0.00053 -0.00014 -0.00068 0.00023 D3 -1.98694 0.00138 0.01640 0.00704 0.02350 -1.96343 D4 -1.93885 0.00085 -0.00439 0.00658 0.00230 -1.93655 D5 -0.00091 0.00004 0.00053 0.00014 0.00068 -0.00023 D6 1.98244 -0.00145 -0.00257 -0.00944 -0.01239 1.97004 D7 1.91825 0.00021 0.00045 -0.00097 -0.00061 1.91764 D8 -0.00091 0.00004 0.00053 0.00014 0.00068 -0.00023 D9 -1.99246 0.00145 0.01833 0.00731 0.02568 -1.96679 D10 -1.94364 0.00123 -0.00462 0.00919 0.00473 -1.93892 D11 0.00091 -0.00004 -0.00053 -0.00014 -0.00067 0.00023 D12 1.98160 -0.00157 0.00006 -0.01129 -0.01171 1.96989 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.095713 0.001800 NO RMS Displacement 0.034247 0.001200 NO Predicted change in Energy=-4.771010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.640952 0.229027 -0.080743 2 13 0 -1.669932 0.245334 -0.000382 3 17 0 -2.705565 0.279111 -1.824314 4 17 0 2.671421 0.259641 1.743557 5 17 0 -0.015869 -1.382507 -0.037001 6 17 0 -0.008799 1.839621 -0.043657 7 35 0 -2.794172 0.261575 1.972764 8 35 0 2.758260 0.234553 -2.052328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.311900 0.000000 3 Cl 4.683456 2.097714 0.000000 4 Cl 2.095441 4.678555 6.453066 0.000000 5 Cl 2.311712 2.321019 3.631793 3.617812 0.000000 6 Cl 2.305877 2.302822 3.588659 3.588042 3.222142 7 Br 4.887563 2.271009 3.798152 5.470397 3.802778 8 Br 2.266177 4.880521 5.468763 3.796961 3.791071 6 7 8 6 Cl 0.000000 7 Br 3.783448 0.000000 8 Br 3.777250 6.857959 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.548155 0.592252 0.009833 2 13 0 -1.544851 -0.591806 0.009217 3 17 0 -1.809682 -2.672530 -0.019965 4 17 0 1.807783 2.671249 -0.025352 5 17 0 0.006220 0.005655 1.629201 6 17 0 0.000971 -0.003109 -1.592925 7 35 0 -3.334721 0.805956 -0.001367 8 35 0 3.330924 -0.806736 -0.001316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6305356 0.2203464 0.1849922 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 334.1804009843 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.04D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000296 -0.000052 -0.003878 Ang= -0.45 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.437534371 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003418292 -0.000132895 -0.002220740 2 13 -0.003933232 -0.000554823 0.002655813 3 17 -0.000725004 -0.000564016 -0.002683450 4 17 0.001254163 -0.000410172 0.003327896 5 17 -0.000818383 -0.002465959 -0.000028101 6 17 0.000029228 0.004723286 0.000033547 7 35 0.001308013 -0.000332576 -0.000345003 8 35 -0.000533079 -0.000262846 -0.000739961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004723286 RMS 0.001960341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003509032 RMS 0.001412146 Search for a local minimum. Step number 22 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 18 19 20 21 22 DE= -6.39D-04 DEPred=-4.77D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 2.2046D+00 2.8152D-01 Trust test= 1.34D+00 RLast= 9.38D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05792 0.07290 0.09978 0.11996 0.12360 Eigenvalues --- 0.13854 0.18721 0.18933 0.19061 0.19330 Eigenvalues --- 0.20979 0.21311 0.23918 0.25728 0.26562 Eigenvalues --- 0.35534 4.44404 16.40438 RFO step: Lambda=-1.99496131D-04 EMin= 5.79222937D-02 Quartic linear search produced a step of 0.50488. Iteration 1 RMS(Cart)= 0.01606297 RMS(Int)= 0.00010764 Iteration 2 RMS(Cart)= 0.00011596 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95981 0.00351 -0.00020 0.00938 0.00918 3.96899 R2 4.36850 0.00220 0.01243 0.00836 0.02081 4.38931 R3 4.35748 0.00348 0.00139 0.00782 0.00920 4.36667 R4 4.28245 0.00038 0.00087 0.00053 0.00140 4.28386 R5 3.96410 0.00268 -0.00056 0.00710 0.00654 3.97065 R6 4.38609 0.00118 0.01263 0.00823 0.02087 4.40696 R7 4.35170 0.00351 0.00100 0.00770 0.00868 4.36038 R8 4.29159 -0.00095 -0.00092 -0.00333 -0.00425 4.28734 A1 1.92428 -0.00085 -0.00372 -0.00312 -0.00682 1.91746 A2 1.90459 0.00042 -0.00305 0.00254 -0.00048 1.90411 A3 2.11173 0.00138 0.01630 0.00398 0.02029 2.13202 A4 1.54463 -0.00011 0.00949 -0.00633 0.00317 1.54780 A5 1.95145 -0.00103 -0.00805 -0.00274 -0.01076 1.94068 A6 1.94447 -0.00025 -0.01395 0.00284 -0.01111 1.93335 A7 1.92773 -0.00119 -0.00548 -0.00468 -0.01015 1.91758 A8 1.90566 0.00047 -0.00356 0.00302 -0.00050 1.90516 A9 2.10706 0.00168 0.01759 0.00598 0.02358 2.13064 A10 1.54199 0.00012 0.00951 -0.00625 0.00326 1.54525 A11 1.95143 -0.00125 -0.00709 -0.00448 -0.01154 1.93989 A12 1.94816 -0.00030 -0.01446 0.00301 -0.01146 1.93670 A13 1.59293 0.00043 -0.01217 0.00614 -0.00597 1.58697 A14 1.60363 -0.00043 -0.00683 0.00644 -0.00047 1.60316 D1 1.91761 0.00031 -0.00032 0.00002 -0.00032 1.91729 D2 0.00023 0.00000 -0.00034 0.00005 -0.00029 -0.00006 D3 -1.96343 0.00046 0.01187 0.00002 0.01187 -1.95156 D4 -1.93655 0.00091 0.00116 0.00528 0.00645 -1.93011 D5 -0.00023 0.00000 0.00034 -0.00005 0.00029 0.00006 D6 1.97004 -0.00119 -0.00626 -0.00525 -0.01153 1.95852 D7 1.91764 0.00043 -0.00031 0.00028 -0.00006 1.91758 D8 -0.00023 0.00000 0.00034 -0.00005 0.00029 0.00006 D9 -1.96679 0.00045 0.01296 -0.00008 0.01287 -1.95392 D10 -1.93892 0.00118 0.00239 0.00699 0.00938 -1.92954 D11 0.00023 0.00000 -0.00034 0.00005 -0.00029 -0.00006 D12 1.96989 -0.00135 -0.00591 -0.00701 -0.01294 1.95695 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.045969 0.001800 NO RMS Displacement 0.016082 0.001200 NO Predicted change in Energy=-1.800083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.643075 0.231582 -0.075804 2 13 0 -1.674060 0.249161 -0.004630 3 17 0 -2.693729 0.271635 -1.841669 4 17 0 2.661941 0.253575 1.760681 5 17 0 -0.017533 -1.391983 -0.037600 6 17 0 -0.009359 1.846489 -0.043011 7 35 0 -2.769846 0.266289 1.981883 8 35 0 2.735808 0.239606 -2.061955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.317944 0.000000 3 Cl 4.682707 2.101176 0.000000 4 Cl 2.100297 4.681585 6.454490 0.000000 5 Cl 2.322723 2.332064 3.631021 3.622327 0.000000 6 Cl 2.310744 2.307413 3.594604 3.595347 3.238487 7 Br 4.869204 2.268761 3.824313 5.436303 3.795181 8 Br 2.266919 4.866169 5.434098 3.823375 3.786949 6 7 8 6 Cl 0.000000 7 Br 3.770612 0.000000 8 Br 3.767512 6.831219 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.544594 0.606265 0.008515 2 13 0 -1.543955 -0.606011 0.005997 3 17 0 -1.777278 -2.694107 -0.012848 4 17 0 1.777193 2.693486 -0.017103 5 17 0 0.004589 0.003793 1.639604 6 17 0 0.000010 -0.002092 -1.598874 7 35 0 -3.320534 0.804988 -0.005097 8 35 0 3.318105 -0.805607 -0.005529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6222354 0.2223439 0.1859166 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.8004284263 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.04D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000209 0.000017 -0.001723 Ang= -0.20 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.437775836 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002140025 -0.000965970 -0.001262697 2 13 -0.002103944 -0.001419406 0.001397495 3 17 -0.000542465 -0.000394498 -0.001228371 4 17 0.000757375 -0.000308345 0.001514679 5 17 -0.000647778 0.000136277 0.000004094 6 17 0.000060006 0.003445785 0.000035607 7 35 0.000450505 -0.000267619 -0.000308096 8 35 -0.000113724 -0.000226224 -0.000152710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003445785 RMS 0.001176093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797277 RMS 0.000875442 Search for a local minimum. Step number 23 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 18 19 20 21 22 23 DE= -2.41D-04 DEPred=-1.80D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 2.2046D+00 1.7976D-01 Trust test= 1.34D+00 RLast= 5.99D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05426 0.07044 0.09225 0.12006 0.12364 Eigenvalues --- 0.13799 0.18545 0.18888 0.19048 0.19322 Eigenvalues --- 0.21023 0.21324 0.24484 0.25366 0.25773 Eigenvalues --- 0.27586 4.44461 16.41411 RFO step: Lambda=-7.66962718D-05 EMin= 5.42561218D-02 Quartic linear search produced a step of 0.51404. Iteration 1 RMS(Cart)= 0.00767826 RMS(Int)= 0.00003523 Iteration 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96899 0.00169 0.00472 0.00340 0.00812 3.97711 R2 4.38931 0.00060 0.01070 -0.00181 0.00889 4.39820 R3 4.36667 0.00272 0.00473 0.00785 0.01257 4.37925 R4 4.28386 0.00008 0.00072 -0.00031 0.00041 4.28427 R5 3.97065 0.00133 0.00336 0.00278 0.00615 3.97680 R6 4.40696 -0.00024 0.01073 -0.00224 0.00849 4.41545 R7 4.36038 0.00280 0.00446 0.00804 0.01250 4.37288 R8 4.28734 -0.00049 -0.00218 -0.00109 -0.00328 4.28406 A1 1.91746 -0.00036 -0.00351 -0.00080 -0.00430 1.91316 A2 1.90411 0.00055 -0.00025 0.00250 0.00225 1.90636 A3 2.13202 0.00025 0.01043 -0.00196 0.00846 2.14048 A4 1.54780 -0.00061 0.00163 -0.00443 -0.00281 1.54500 A5 1.94068 -0.00037 -0.00553 0.00022 -0.00533 1.93535 A6 1.93335 0.00031 -0.00571 0.00395 -0.00179 1.93156 A7 1.91758 -0.00052 -0.00522 -0.00117 -0.00639 1.91119 A8 1.90516 0.00062 -0.00026 0.00288 0.00260 1.90776 A9 2.13064 0.00037 0.01212 -0.00129 0.01081 2.14145 A10 1.54525 -0.00044 0.00168 -0.00436 -0.00269 1.54257 A11 1.93989 -0.00053 -0.00593 -0.00068 -0.00664 1.93325 A12 1.93670 0.00026 -0.00589 0.00392 -0.00201 1.93469 A13 1.58697 0.00112 -0.00307 0.00669 0.00364 1.59061 A14 1.60316 -0.00008 -0.00024 0.00209 0.00185 1.60501 D1 1.91729 0.00033 -0.00017 0.00102 0.00086 1.91815 D2 -0.00006 0.00001 -0.00015 0.00010 -0.00005 -0.00011 D3 -1.95156 -0.00003 0.00610 -0.00239 0.00369 -1.94787 D4 -1.93011 0.00053 0.00331 0.00209 0.00541 -1.92470 D5 0.00006 -0.00001 0.00015 -0.00010 0.00005 0.00011 D6 1.95852 -0.00061 -0.00593 -0.00112 -0.00703 1.95148 D7 1.91758 0.00043 -0.00003 0.00122 0.00119 1.91876 D8 0.00006 -0.00001 0.00015 -0.00010 0.00005 0.00011 D9 -1.95392 -0.00005 0.00662 -0.00247 0.00413 -1.94979 D10 -1.92954 0.00066 0.00482 0.00262 0.00746 -1.92208 D11 -0.00006 0.00001 -0.00015 0.00010 -0.00005 -0.00011 D12 1.95695 -0.00070 -0.00665 -0.00189 -0.00853 1.94842 Item Value Threshold Converged? Maximum Force 0.002797 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.016228 0.001800 NO RMS Displacement 0.007677 0.001200 NO Predicted change in Energy=-6.958428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.648649 0.235180 -0.074347 2 13 0 -1.681047 0.253942 -0.005892 3 17 0 -2.694381 0.263874 -1.850256 4 17 0 2.663772 0.246813 1.769210 5 17 0 -0.018958 -1.387987 -0.037843 6 17 0 -0.009528 1.853752 -0.042693 7 35 0 -2.763340 0.263486 1.986083 8 35 0 2.731128 0.237295 -2.066367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.330453 0.000000 3 Cl 4.692184 2.104429 0.000000 4 Cl 2.104594 4.693452 6.466115 0.000000 5 Cl 2.327428 2.336556 3.629240 3.624232 0.000000 6 Cl 2.317397 2.314027 3.606027 3.607184 3.241756 7 Br 4.869478 2.267027 3.836958 5.431469 3.788835 8 Br 2.267136 4.869612 5.429877 3.836180 3.784102 6 7 8 6 Cl 0.000000 7 Br 3.772049 0.000000 8 Br 3.770860 6.827313 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.548271 0.611358 0.004434 2 13 0 -1.549510 -0.611612 0.000177 3 17 0 -1.771850 -2.704252 -0.006697 4 17 0 1.772480 2.703923 -0.010266 5 17 0 0.002951 0.002551 1.634851 6 17 0 -0.000368 -0.001544 -1.606901 7 35 0 -3.317241 0.807729 -0.003222 8 35 0 3.316140 -0.807964 -0.003827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6182652 0.2226274 0.1858043 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.2866771823 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.06D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000128 0.000034 -0.000196 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.437868970 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001212349 -0.001116162 -0.000228034 2 13 -0.000790809 -0.001598696 0.000212460 3 17 -0.000178636 -0.000166844 -0.000085847 4 17 0.000179643 -0.000138947 0.000108468 5 17 -0.000516355 0.000864204 0.000011119 6 17 0.000052312 0.002352404 0.000026060 7 35 0.000006392 -0.000100090 -0.000159701 8 35 0.000035104 -0.000095869 0.000115475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002352404 RMS 0.000728427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001824313 RMS 0.000502346 Search for a local minimum. Step number 24 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -9.31D-05 DEPred=-6.96D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 2.2046D+00 1.0353D-01 Trust test= 1.34D+00 RLast= 3.45D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.05362 0.07535 0.09100 0.11994 0.12361 Eigenvalues --- 0.13660 0.15808 0.18838 0.19019 0.19275 Eigenvalues --- 0.19871 0.21088 0.21438 0.25599 0.25812 Eigenvalues --- 0.27911 4.44687 16.42430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-2.10664958D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50693 -0.50693 Iteration 1 RMS(Cart)= 0.00559166 RMS(Int)= 0.00001294 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97711 0.00018 0.00412 -0.00062 0.00349 3.98060 R2 4.39820 -0.00007 0.00451 -0.00432 0.00019 4.39839 R3 4.37925 0.00174 0.00637 0.00533 0.01170 4.39095 R4 4.28427 -0.00008 0.00021 -0.00043 -0.00023 4.28404 R5 3.97680 0.00016 0.00312 -0.00037 0.00274 3.97954 R6 4.41545 -0.00075 0.00430 -0.00475 -0.00045 4.41500 R7 4.37288 0.00182 0.00634 0.00555 0.01189 4.38477 R8 4.28406 -0.00014 -0.00166 0.00021 -0.00145 4.28261 A1 1.91316 -0.00006 -0.00218 0.00055 -0.00163 1.91153 A2 1.90636 0.00033 0.00114 0.00144 0.00257 1.90893 A3 2.14048 -0.00019 0.00429 -0.00325 0.00103 2.14151 A4 1.54500 -0.00036 -0.00142 -0.00135 -0.00278 1.54222 A5 1.93535 -0.00002 -0.00270 0.00126 -0.00145 1.93391 A6 1.93156 0.00027 -0.00091 0.00207 0.00115 1.93271 A7 1.91119 -0.00010 -0.00324 0.00082 -0.00242 1.90878 A8 1.90776 0.00037 0.00132 0.00163 0.00293 1.91069 A9 2.14145 -0.00018 0.00548 -0.00346 0.00200 2.14345 A10 1.54257 -0.00022 -0.00136 -0.00130 -0.00266 1.53990 A11 1.93325 -0.00008 -0.00337 0.00122 -0.00215 1.93110 A12 1.93469 0.00022 -0.00102 0.00189 0.00085 1.93554 A13 1.59061 0.00080 0.00185 0.00365 0.00551 1.59612 A14 1.60501 -0.00022 0.00094 -0.00100 -0.00006 1.60495 D1 1.91815 0.00022 0.00044 0.00115 0.00159 1.91974 D2 -0.00011 0.00001 -0.00003 0.00006 0.00004 -0.00007 D3 -1.94787 -0.00014 0.00187 -0.00178 0.00009 -1.94778 D4 -1.92470 0.00015 0.00274 -0.00031 0.00244 -1.92225 D5 0.00011 -0.00001 0.00003 -0.00006 -0.00004 0.00007 D6 1.95148 -0.00014 -0.00356 0.00101 -0.00256 1.94893 D7 1.91876 0.00029 0.00060 0.00127 0.00188 1.92064 D8 0.00011 -0.00001 0.00003 -0.00006 -0.00004 0.00007 D9 -1.94979 -0.00015 0.00209 -0.00173 0.00035 -1.94944 D10 -1.92208 0.00016 0.00378 -0.00050 0.00330 -1.91879 D11 -0.00011 0.00001 -0.00003 0.00006 0.00004 -0.00007 D12 1.94842 -0.00014 -0.00432 0.00109 -0.00324 1.94518 Item Value Threshold Converged? Maximum Force 0.001824 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.013237 0.001800 NO RMS Displacement 0.005589 0.001200 NO Predicted change in Energy=-2.727654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.652815 0.237310 -0.074137 2 13 0 -1.685767 0.256543 -0.006170 3 17 0 -2.698902 0.257860 -1.852325 4 17 0 2.668495 0.241266 1.771258 5 17 0 -0.019670 -1.380983 -0.037993 6 17 0 -0.009503 1.860506 -0.042532 7 35 0 -2.764775 0.259926 1.986730 8 35 0 2.733603 0.233925 -2.066936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.339329 0.000000 3 Cl 4.701044 2.105880 0.000000 4 Cl 2.106443 4.703093 6.476077 0.000000 5 Cl 2.327527 2.336318 3.627105 3.623715 0.000000 6 Cl 2.323590 2.320319 3.616171 3.617105 3.241508 7 Br 4.874709 2.266257 3.839621 5.437574 3.785194 8 Br 2.267016 4.876279 5.436794 3.838753 3.782201 6 7 8 6 Cl 0.000000 7 Br 3.777735 0.000000 8 Br 3.777382 6.831182 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.552495 0.611604 0.001581 2 13 0 -1.554475 -0.612256 -0.003450 3 17 0 -1.777920 -2.706247 -0.002014 4 17 0 1.778560 2.705870 -0.005141 5 17 0 0.002118 0.001842 1.626975 6 17 0 -0.000467 -0.001227 -1.614531 7 35 0 -3.318137 0.810913 -0.000600 8 35 0 3.317760 -0.810787 -0.001275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6171394 0.2222791 0.1854540 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.9374724960 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.07D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000020 0.000450 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.437905797 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000662718 -0.000750980 0.000273711 2 13 -0.000095778 -0.001238786 -0.000318157 3 17 0.000055197 -0.000012208 0.000376053 4 17 -0.000131836 -0.000013656 -0.000451276 5 17 -0.000454415 0.000670913 0.000009258 6 17 0.000031903 0.001326558 0.000014904 7 35 -0.000115218 0.000015754 -0.000053696 8 35 0.000047430 0.000002405 0.000149203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326558 RMS 0.000480777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927555 RMS 0.000291243 Search for a local minimum. Step number 25 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -3.68D-05 DEPred=-2.73D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.2046D+00 6.1707D-02 Trust test= 1.35D+00 RLast= 2.06D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.05394 0.07553 0.08741 0.10708 0.12008 Eigenvalues --- 0.12358 0.14011 0.18817 0.19006 0.19227 Eigenvalues --- 0.19367 0.21090 0.21395 0.25660 0.25837 Eigenvalues --- 0.29242 4.44731 16.42843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-7.72771717D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.36560 -1.98080 0.61521 Iteration 1 RMS(Cart)= 0.00448548 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98060 -0.00046 -0.00022 -0.00124 -0.00146 3.97914 R2 4.39839 -0.00010 -0.00521 -0.00017 -0.00538 4.39301 R3 4.39095 0.00086 0.00825 0.00203 0.01027 4.40122 R4 4.28404 -0.00011 -0.00056 -0.00003 -0.00059 4.28345 R5 3.97954 -0.00036 -0.00004 -0.00105 -0.00109 3.97844 R6 4.41500 -0.00070 -0.00584 -0.00040 -0.00623 4.40877 R7 4.38477 0.00093 0.00855 0.00206 0.01061 4.39537 R8 4.28261 0.00001 0.00003 0.00000 0.00003 4.28264 A1 1.91153 0.00006 0.00043 0.00000 0.00043 1.91196 A2 1.90893 0.00009 0.00212 -0.00031 0.00182 1.91075 A3 2.14151 -0.00022 -0.00380 0.00109 -0.00271 2.13880 A4 1.54222 -0.00008 -0.00207 0.00136 -0.00070 1.54151 A5 1.93391 0.00010 0.00130 -0.00035 0.00096 1.93487 A6 1.93271 0.00010 0.00267 -0.00176 0.00092 1.93364 A7 1.90878 0.00006 0.00063 -0.00001 0.00063 1.90940 A8 1.91069 0.00010 0.00240 -0.00030 0.00211 1.91280 A9 2.14345 -0.00026 -0.00393 0.00096 -0.00295 2.14050 A10 1.53990 0.00004 -0.00198 0.00140 -0.00058 1.53933 A11 1.93110 0.00010 0.00114 -0.00002 0.00114 1.93224 A12 1.93554 0.00005 0.00240 -0.00194 0.00049 1.93603 A13 1.59612 0.00032 0.00528 -0.00083 0.00445 1.60056 A14 1.60495 -0.00028 -0.00122 -0.00193 -0.00317 1.60178 D1 1.91974 0.00008 0.00164 0.00014 0.00177 1.92151 D2 -0.00007 0.00001 0.00008 -0.00003 0.00005 -0.00002 D3 -1.94778 -0.00008 -0.00215 0.00137 -0.00078 -1.94856 D4 -1.92225 -0.00005 0.00001 -0.00044 -0.00043 -1.92269 D5 0.00007 -0.00001 -0.00008 0.00003 -0.00005 0.00002 D6 1.94893 0.00008 0.00084 -0.00002 0.00082 1.94974 D7 1.92064 0.00012 0.00183 0.00022 0.00204 1.92269 D8 0.00007 -0.00001 -0.00008 0.00003 -0.00005 0.00002 D9 -1.94944 -0.00009 -0.00206 0.00156 -0.00049 -1.94993 D10 -1.91879 -0.00009 -0.00009 -0.00051 -0.00061 -1.91939 D11 -0.00007 0.00001 0.00008 -0.00003 0.00005 -0.00002 D12 1.94518 0.00013 0.00083 0.00028 0.00111 1.94629 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.011945 0.001800 NO RMS Displacement 0.004482 0.001200 NO Predicted change in Energy=-9.459534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.654333 0.237289 -0.074056 2 13 0 -1.687078 0.256234 -0.006418 3 17 0 -2.703142 0.253765 -1.850301 4 17 0 2.672235 0.237226 1.769235 5 17 0 -0.019716 -1.375291 -0.038185 6 17 0 -0.009386 1.866827 -0.042400 7 35 0 -2.768509 0.258256 1.985191 8 35 0 2.737559 0.232047 -2.065170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342150 0.000000 3 Cl 4.705625 2.105302 0.000000 4 Cl 2.105670 4.707113 6.480432 0.000000 5 Cl 2.324681 2.333019 3.624688 3.621268 0.000000 6 Cl 2.329025 2.325932 3.623092 3.623356 3.242137 7 Br 4.878778 2.266274 3.836051 5.445069 3.783964 8 Br 2.266703 4.880212 5.444986 3.834965 3.780843 6 7 8 6 Cl 0.000000 7 Br 3.783039 0.000000 8 Br 3.782831 6.835415 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.554787 0.609862 0.001256 2 13 0 -1.556528 -0.610654 -0.003558 3 17 0 -1.786723 -2.703328 0.001469 4 17 0 1.786916 2.702696 -0.001249 5 17 0 0.002140 0.001441 1.620902 6 17 0 -0.000466 -0.000936 -1.621234 7 35 0 -3.319757 0.813076 0.000828 8 35 0 3.319497 -0.812720 0.000082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6176469 0.2218564 0.1852146 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8147716583 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000000 0.000584 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.437922907 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000356410 0.000023332 0.000139859 2 13 0.000151228 -0.000443913 -0.000149283 3 17 0.000064627 0.000034683 0.000172525 4 17 -0.000102468 0.000030016 -0.000198996 5 17 -0.000450310 0.000063919 0.000007435 6 17 0.000011370 0.000229487 0.000004123 7 35 -0.000042242 0.000035606 -0.000009611 8 35 0.000011385 0.000026871 0.000033950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450310 RMS 0.000175638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334280 RMS 0.000103024 Search for a local minimum. Step number 26 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 DE= -1.71D-05 DEPred=-9.46D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.2046D+00 5.6797D-02 Trust test= 1.81D+00 RLast= 1.89D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 1 0 Eigenvalues --- 0.05420 0.06811 0.07416 0.09971 0.12005 Eigenvalues --- 0.12352 0.13852 0.18804 0.19012 0.19109 Eigenvalues --- 0.19354 0.21079 0.21375 0.25611 0.25680 Eigenvalues --- 0.25845 4.44244 16.42577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-5.56159102D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41793 -0.76328 0.44102 -0.09567 Iteration 1 RMS(Cart)= 0.00080098 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97914 -0.00022 -0.00104 -0.00017 -0.00121 3.97793 R2 4.39301 0.00026 -0.00146 0.00061 -0.00086 4.39215 R3 4.40122 0.00010 0.00145 0.00023 0.00168 4.40290 R4 4.28345 -0.00002 -0.00013 0.00003 -0.00010 4.28334 R5 3.97844 -0.00018 -0.00081 -0.00015 -0.00097 3.97748 R6 4.40877 -0.00033 -0.00164 0.00048 -0.00116 4.40761 R7 4.39537 0.00015 0.00152 0.00022 0.00174 4.39711 R8 4.28264 0.00001 0.00020 0.00001 0.00022 4.28285 A1 1.91196 0.00005 0.00033 0.00011 0.00044 1.91240 A2 1.91075 -0.00004 0.00009 -0.00016 -0.00008 1.91067 A3 2.13880 -0.00003 -0.00068 -0.00006 -0.00074 2.13806 A4 1.54151 -0.00003 0.00040 -0.00020 0.00020 1.54171 A5 1.93487 0.00007 0.00039 0.00022 0.00061 1.93549 A6 1.93364 -0.00001 -0.00018 0.00005 -0.00013 1.93351 A7 1.90940 0.00005 0.00049 0.00017 0.00065 1.91005 A8 1.91280 -0.00005 0.00012 -0.00012 0.00000 1.91280 A9 2.14050 -0.00007 -0.00089 -0.00018 -0.00107 2.13943 A10 1.53933 0.00009 0.00042 -0.00017 0.00025 1.53958 A11 1.93224 0.00007 0.00058 0.00027 0.00085 1.93309 A12 1.93603 -0.00004 -0.00028 0.00005 -0.00024 1.93579 A13 1.60056 0.00001 0.00031 0.00011 0.00041 1.60098 A14 1.60178 -0.00007 -0.00112 0.00026 -0.00086 1.60092 D1 1.92151 -0.00005 0.00028 -0.00023 0.00004 1.92156 D2 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D3 -1.94856 0.00002 0.00000 0.00000 0.00000 -1.94856 D4 -1.92269 -0.00003 -0.00051 -0.00003 -0.00054 -1.92323 D5 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D6 1.94974 0.00006 0.00055 0.00016 0.00071 1.95046 D7 1.92269 -0.00002 0.00032 -0.00017 0.00015 1.92283 D8 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 D9 -1.94993 0.00000 0.00007 -0.00002 0.00005 -1.94988 D10 -1.91939 -0.00008 -0.00068 -0.00010 -0.00078 -1.92017 D11 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D12 1.94629 0.00010 0.00076 0.00023 0.00099 1.94728 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-6.732279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.654393 0.236740 -0.074057 2 13 0 -1.686927 0.255488 -0.006452 3 17 0 -2.703720 0.253658 -1.849349 4 17 0 2.672572 0.237078 1.768349 5 17 0 -0.019625 -1.375221 -0.038245 6 17 0 -0.009347 1.867529 -0.042358 7 35 0 -2.769482 0.258708 1.984675 8 35 0 2.738432 0.232375 -2.064668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342056 0.000000 3 Cl 4.705858 2.104791 0.000000 4 Cl 2.105030 4.706962 6.480165 0.000000 5 Cl 2.324228 2.332406 3.624598 3.620941 0.000000 6 Cl 2.329915 2.326852 3.623457 3.623496 3.242768 7 Br 4.879500 2.266389 3.834591 5.446395 3.784659 8 Br 2.266648 4.880634 5.446452 3.833585 3.781220 6 7 8 6 Cl 0.000000 7 Br 3.783585 0.000000 8 Br 3.783352 6.836299 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.555035 0.609444 0.001913 2 13 0 -1.556533 -0.610172 -0.002687 3 17 0 -1.788383 -2.702150 0.001658 4 17 0 1.788360 2.701501 -0.000947 5 17 0 0.002287 0.001387 1.620948 6 17 0 -0.000459 -0.000836 -1.621818 7 35 0 -3.320210 0.813187 0.000568 8 35 0 3.319890 -0.812869 -0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6179287 0.2217665 0.1851869 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8150042121 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000004 0.000097 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=7322829. 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. DSYEVD-2 returned Info= 3739 IAlg= 4 N= 84 NDim= 84 NE2= 9510501 trying DSYEV. SCF Done: E(RB3LYP) = -571.437923789 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000267799 0.000206291 -0.000011996 2 13 0.000191509 -0.000250011 0.000009420 3 17 0.000012963 0.000015267 0.000011615 4 17 -0.000023982 0.000013585 -0.000009005 5 17 -0.000452668 -0.000014178 0.000007428 6 17 0.000009925 0.000006272 0.000001444 7 35 -0.000002798 0.000013266 -0.000012628 8 35 -0.000002748 0.000009509 0.000003721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452668 RMS 0.000132417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318335 RMS 0.000076334 Search for a local minimum. Step number 27 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 DE= -8.82D-07 DEPred=-6.73D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.16D-03 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 1 0 Eigenvalues --- 0.05401 0.07081 0.07589 0.09309 0.12005 Eigenvalues --- 0.12352 0.13674 0.15790 0.18843 0.19020 Eigenvalues --- 0.19350 0.21066 0.21307 0.24331 0.25605 Eigenvalues --- 0.25819 4.31991 16.42343 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.16519407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53332 -0.68413 0.23943 -0.10372 0.01509 Iteration 1 RMS(Cart)= 0.00024288 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97793 -0.00002 -0.00024 0.00001 -0.00023 3.97770 R2 4.39215 0.00032 0.00024 -0.00006 0.00017 4.39233 R3 4.40290 -0.00002 0.00020 0.00001 0.00021 4.40311 R4 4.28334 0.00000 0.00001 -0.00008 -0.00007 4.28327 R5 3.97748 -0.00002 -0.00020 0.00001 -0.00019 3.97729 R6 4.40761 -0.00028 0.00015 -0.00021 -0.00005 4.40755 R7 4.39711 0.00003 0.00019 0.00002 0.00021 4.39732 R8 4.28285 -0.00001 0.00003 -0.00012 -0.00009 4.28277 A1 1.91240 0.00002 0.00009 -0.00002 0.00007 1.91247 A2 1.91067 -0.00002 -0.00012 -0.00017 -0.00029 1.91038 A3 2.13806 0.00002 -0.00002 0.00017 0.00015 2.13820 A4 1.54171 -0.00007 0.00001 -0.00008 -0.00007 1.54163 A5 1.93549 0.00003 0.00013 0.00004 0.00018 1.93566 A6 1.93351 0.00000 -0.00008 -0.00002 -0.00010 1.93341 A7 1.91005 0.00000 0.00013 -0.00001 0.00013 1.91018 A8 1.91280 -0.00004 -0.00010 -0.00016 -0.00025 1.91255 A9 2.13943 0.00000 -0.00011 0.00011 0.00000 2.13943 A10 1.53958 0.00006 0.00003 -0.00005 -0.00003 1.53955 A11 1.93309 0.00002 0.00019 0.00007 0.00026 1.93335 A12 1.93579 -0.00002 -0.00010 -0.00002 -0.00011 1.93568 A13 1.60098 0.00000 -0.00002 0.00010 0.00009 1.60106 A14 1.60092 0.00001 -0.00001 0.00003 0.00002 1.60094 D1 1.92156 -0.00005 -0.00012 -0.00022 -0.00033 1.92122 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -1.94856 0.00002 0.00007 0.00004 0.00011 -1.94845 D4 -1.92323 0.00001 -0.00009 0.00008 -0.00001 -1.92324 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 1.95046 0.00001 0.00014 0.00001 0.00015 1.95061 D7 1.92283 -0.00002 -0.00008 -0.00018 -0.00026 1.92257 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 -1.94988 0.00000 0.00007 0.00003 0.00010 -1.94977 D10 -1.92017 -0.00002 -0.00014 0.00004 -0.00010 -1.92027 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D12 1.94728 0.00004 0.00020 0.00005 0.00026 1.94754 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-4.901226D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.105 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3242 -DE/DX = 0.0003 ! ! R3 R(1,6) 2.3299 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2666 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1048 -DE/DX = 0.0 ! ! R6 R(2,5) 2.3324 -DE/DX = -0.0003 ! ! R7 R(2,6) 2.3269 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2664 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.5726 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.4735 -DE/DX = 0.0 ! ! A3 A(4,1,8) 122.5017 -DE/DX = 0.0 ! ! A4 A(5,1,6) 88.3334 -DE/DX = -0.0001 ! ! A5 A(5,1,8) 110.8951 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.7817 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.438 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.5956 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.5804 -DE/DX = 0.0 ! ! A10 A(5,2,6) 88.2113 -DE/DX = 0.0001 ! ! A11 A(5,2,7) 110.7578 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.9128 -DE/DX = 0.0 ! ! A13 A(1,5,2) 91.7293 -DE/DX = 0.0 ! ! A14 A(1,6,2) 91.7261 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 110.097 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -0.0006 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.6445 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -110.1928 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0006 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.753 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 110.1703 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0006 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) -111.7197 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -110.0176 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) -0.0006 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) 111.571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.654393 0.236740 -0.074057 2 13 0 -1.686927 0.255488 -0.006452 3 17 0 -2.703720 0.253658 -1.849349 4 17 0 2.672572 0.237078 1.768349 5 17 0 -0.019625 -1.375221 -0.038245 6 17 0 -0.009347 1.867529 -0.042358 7 35 0 -2.769482 0.258708 1.984675 8 35 0 2.738432 0.232375 -2.064668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342056 0.000000 3 Cl 4.705858 2.104791 0.000000 4 Cl 2.105030 4.706962 6.480165 0.000000 5 Cl 2.324228 2.332406 3.624598 3.620941 0.000000 6 Cl 2.329915 2.326852 3.623457 3.623496 3.242768 7 Br 4.879500 2.266389 3.834591 5.446395 3.784659 8 Br 2.266648 4.880634 5.446452 3.833585 3.781220 6 7 8 6 Cl 0.000000 7 Br 3.783585 0.000000 8 Br 3.783352 6.836299 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.555035 0.609444 0.001913 2 13 0 -1.556533 -0.610172 -0.002687 3 17 0 -1.788383 -2.702150 0.001658 4 17 0 1.788360 2.701501 -0.000947 5 17 0 0.002287 0.001387 1.620948 6 17 0 -0.000459 -0.000836 -1.621818 7 35 0 -3.320210 0.813187 0.000568 8 35 0 3.319890 -0.812869 -0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6179287 0.2217665 0.1851869 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.17312 -56.17271 -4.26279 -4.26242 -2.81657 Alpha occ. eigenvalues -- -2.81620 -2.81596 -2.81560 -2.81417 -2.81380 Alpha occ. eigenvalues -- -0.91075 -0.88475 -0.83832 -0.83635 -0.78784 Alpha occ. eigenvalues -- -0.78681 -0.51593 -0.50286 -0.46789 -0.43569 Alpha occ. eigenvalues -- -0.43289 -0.41421 -0.40869 -0.40396 -0.39490 Alpha occ. eigenvalues -- -0.37864 -0.36182 -0.35846 -0.35513 -0.35380 Alpha occ. eigenvalues -- -0.33229 -0.32744 -0.32737 -0.32530 Alpha virt. eigenvalues -- -0.07738 -0.05389 -0.03681 0.01245 0.01778 Alpha virt. eigenvalues -- 0.02075 0.03151 0.05276 0.08764 0.13067 Alpha virt. eigenvalues -- 0.13255 0.14596 0.16051 0.17806 0.19075 Alpha virt. eigenvalues -- 0.19649 0.33046 0.37298 0.37624 0.37676 Alpha virt. eigenvalues -- 0.38060 0.46934 0.47459 0.47869 0.48632 Alpha virt. eigenvalues -- 0.49371 0.53335 0.53554 0.55614 0.57741 Alpha virt. eigenvalues -- 0.60687 0.60822 0.68676 0.69379 0.69683 Alpha virt. eigenvalues -- 0.72758 0.73653 0.74127 0.78066 0.79652 Alpha virt. eigenvalues -- 0.79687 0.83129 0.83889 0.92759 8.42510 Alpha virt. eigenvalues -- 8.43860 8.55860 11.11646 19.12348 19.36659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273385 -0.018887 -0.002849 0.433468 0.197940 0.195721 2 Al -0.018887 11.273187 0.433424 -0.002854 0.195141 0.197305 3 Cl -0.002849 0.433424 6.763075 0.000000 -0.011994 -0.012027 4 Cl 0.433468 -0.002854 0.000000 6.763767 -0.012106 -0.012024 5 Cl 0.197940 0.195141 -0.011994 -0.012106 6.893400 -0.042537 6 Cl 0.195721 0.197305 -0.012027 -0.012024 -0.042537 6.893439 7 Br -0.001316 0.436125 -0.013555 -0.000002 -0.014186 -0.014230 8 Br 0.436155 -0.001319 -0.000002 -0.013601 -0.014312 -0.014231 7 8 1 Al -0.001316 0.436155 2 Al 0.436125 -0.001319 3 Cl -0.013555 -0.000002 4 Cl -0.000002 -0.013601 5 Cl -0.014186 -0.014312 6 Cl -0.014230 -0.014231 7 Br 6.746213 -0.000003 8 Br -0.000003 6.747043 Mulliken charges: 1 1 Al 0.486382 2 Al 0.487878 3 Cl -0.156072 4 Cl -0.156648 5 Cl -0.191346 6 Cl -0.191418 7 Br -0.139047 8 Br -0.139730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.486382 2 Al 0.487878 3 Cl -0.156072 4 Cl -0.156648 5 Cl -0.191346 6 Cl -0.191418 7 Br -0.139047 8 Br -0.139730 Electronic spatial extent (au): = 1744.5128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0261 Y= -0.0083 Z= -0.0037 Tot= 0.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.7948 YY= -114.4258 ZZ= -103.0961 XY= -1.7895 XZ= 0.0271 YZ= 0.0165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0226 YY= -4.6536 ZZ= 6.6761 XY= -1.7895 XZ= 0.0271 YZ= 0.0165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2259 YYY= -0.0461 ZZZ= 0.0161 XYY= -0.0675 XXY= -0.0004 XXZ= -0.0037 XZZ= -0.0272 YZZ= -0.0037 YYZ= 0.0024 XYZ= -0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3066.7821 YYYY= -1426.8129 ZZZZ= -515.1335 XXXY= -187.4390 XXXZ= -0.0178 YYYX= -227.1565 YYYZ= 0.0214 ZZZX= -0.0939 ZZZY= 0.0151 XXYY= -750.9030 XXZZ= -569.4330 YYZZ= -311.8255 XXYZ= 0.1140 YYXZ= -0.0094 ZZXY= -48.2677 N-N= 3.328150042121D+02 E-N=-1.992156100531D+03 KE= 5.147586812517D+02 1|1| IMPERIAL COLLEGE-SKCH-135-008|FOpt|RB3LYP|Gen|Al2Br2Cl4|RLK3917|0 3-May-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=re ad||Al2_2||0,1|Al,1.6543926022,0.2367402152,-0.0740569183|Al,-1.686926 8161,0.2554875686,-0.0064515753|Cl,-2.7037204559,0.253657898,-1.849348 9331|Cl,2.6725724128,0.2370777037,1.7683491421|Cl,-0.019624806,-1.3752 205503,-0.0382452687|Cl,-0.0093467255,1.8675287058,-0.0423582647|Br,-2 .7694819908,0.258707792,1.9846745134|Br,2.7384319093,0.2323749671,-2.0 646676354||Version=EM64W-G09RevD.01|State=1-A|HF=-571.4379238|RMSD=2.2 64e-009|RMSF=1.324e-004|Dipole=-0.0107271,0.0014894,0.0009329|Quadrupo le=-2.7345724,4.9635851,-2.2290127,0.0075736,-1.6317949,-0.0036236|PG= C01 [X(Al2Br2Cl4)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 6 minutes 58.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 12:20:39 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" ----- Al2_2 ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.6543926022,0.2367402152,-0.0740569183 Al,0,-1.6869268161,0.2554875686,-0.0064515753 Cl,0,-2.7037204559,0.253657898,-1.8493489331 Cl,0,2.6725724128,0.2370777037,1.7683491421 Cl,0,-0.019624806,-1.3752205503,-0.0382452687 Cl,0,-0.0093467255,1.8675287058,-0.0423582647 Br,0,-2.7694819908,0.258707792,1.9846745134 Br,0,2.7384319093,0.2323749671,-2.0646676354 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.105 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.3242 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.3299 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.2666 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1048 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.3324 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.3269 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.2664 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 109.5726 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 109.4735 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 122.5017 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 88.3334 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 110.8951 calculate D2E/DX2 analytically ! ! A6 A(6,1,8) 110.7817 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 109.438 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 109.5956 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.5804 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 88.2113 calculate D2E/DX2 analytically ! ! A11 A(5,2,7) 110.7578 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 110.9128 calculate D2E/DX2 analytically ! ! A13 A(1,5,2) 91.7293 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 91.7261 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,2) 110.097 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,2) -0.0006 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,2) -111.6445 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,2) -110.1928 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,2) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(8,1,6,2) 111.753 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,1) 110.1703 calculate D2E/DX2 analytically ! ! D8 D(6,2,5,1) 0.0006 calculate D2E/DX2 analytically ! ! D9 D(7,2,5,1) -111.7197 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) -110.0176 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,1) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(7,2,6,1) 111.571 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.654393 0.236740 -0.074057 2 13 0 -1.686927 0.255488 -0.006452 3 17 0 -2.703720 0.253658 -1.849349 4 17 0 2.672572 0.237078 1.768349 5 17 0 -0.019625 -1.375221 -0.038245 6 17 0 -0.009347 1.867529 -0.042358 7 35 0 -2.769482 0.258708 1.984675 8 35 0 2.738432 0.232375 -2.064668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342056 0.000000 3 Cl 4.705858 2.104791 0.000000 4 Cl 2.105030 4.706962 6.480165 0.000000 5 Cl 2.324228 2.332406 3.624598 3.620941 0.000000 6 Cl 2.329915 2.326852 3.623457 3.623496 3.242768 7 Br 4.879500 2.266389 3.834591 5.446395 3.784659 8 Br 2.266648 4.880634 5.446452 3.833585 3.781220 6 7 8 6 Cl 0.000000 7 Br 3.783585 0.000000 8 Br 3.783352 6.836299 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.555035 0.609444 0.001913 2 13 0 -1.556533 -0.610172 -0.002687 3 17 0 -1.788383 -2.702150 0.001658 4 17 0 1.788360 2.701501 -0.000947 5 17 0 0.002287 0.001387 1.620948 6 17 0 -0.000459 -0.000836 -1.621818 7 35 0 -3.320210 0.813187 0.000568 8 35 0 3.319890 -0.812869 -0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6179287 0.2217665 0.1851869 Basis read from chk: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 0.1398310000D+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 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 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 **** 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 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8150042121 Hartrees. Warning! Br atom 7 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "H:\2nd Yr Inorganic Comp\Al2_2_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7322829. 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) = -571.437923789 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.1101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=7281787. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.30D-15 3.70D-09 XBig12= 8.96D+01 3.40D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-15 3.70D-09 XBig12= 6.66D+00 8.12D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.91D-02 5.83D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.13D-04 2.80D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.36D-07 1.39D-04. 18 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 2.50D-10 4.83D-06. 4 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.71D-13 1.25D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 3.95D-16 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 143 with 27 vectors. Isotropic polarizability for W= 0.000000 95.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.17312 -56.17271 -4.26279 -4.26242 -2.81657 Alpha occ. eigenvalues -- -2.81620 -2.81596 -2.81560 -2.81417 -2.81380 Alpha occ. eigenvalues -- -0.91075 -0.88475 -0.83832 -0.83635 -0.78784 Alpha occ. eigenvalues -- -0.78681 -0.51593 -0.50286 -0.46789 -0.43569 Alpha occ. eigenvalues -- -0.43289 -0.41421 -0.40869 -0.40396 -0.39490 Alpha occ. eigenvalues -- -0.37864 -0.36182 -0.35846 -0.35513 -0.35380 Alpha occ. eigenvalues -- -0.33229 -0.32744 -0.32737 -0.32530 Alpha virt. eigenvalues -- -0.07738 -0.05389 -0.03681 0.01245 0.01778 Alpha virt. eigenvalues -- 0.02075 0.03151 0.05276 0.08764 0.13067 Alpha virt. eigenvalues -- 0.13255 0.14596 0.16051 0.17806 0.19075 Alpha virt. eigenvalues -- 0.19649 0.33046 0.37298 0.37624 0.37676 Alpha virt. eigenvalues -- 0.38060 0.46934 0.47459 0.47869 0.48632 Alpha virt. eigenvalues -- 0.49371 0.53335 0.53554 0.55614 0.57741 Alpha virt. eigenvalues -- 0.60687 0.60822 0.68676 0.69379 0.69683 Alpha virt. eigenvalues -- 0.72758 0.73653 0.74127 0.78066 0.79652 Alpha virt. eigenvalues -- 0.79687 0.83129 0.83889 0.92759 8.42510 Alpha virt. eigenvalues -- 8.43860 8.55860 11.11646 19.12348 19.36659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273385 -0.018887 -0.002849 0.433468 0.197940 0.195721 2 Al -0.018887 11.273186 0.433424 -0.002854 0.195141 0.197305 3 Cl -0.002849 0.433424 6.763075 0.000000 -0.011994 -0.012027 4 Cl 0.433468 -0.002854 0.000000 6.763767 -0.012106 -0.012024 5 Cl 0.197940 0.195141 -0.011994 -0.012106 6.893400 -0.042537 6 Cl 0.195721 0.197305 -0.012027 -0.012024 -0.042537 6.893439 7 Br -0.001316 0.436125 -0.013555 -0.000002 -0.014186 -0.014230 8 Br 0.436155 -0.001319 -0.000002 -0.013601 -0.014312 -0.014231 7 8 1 Al -0.001316 0.436155 2 Al 0.436125 -0.001319 3 Cl -0.013555 -0.000002 4 Cl -0.000002 -0.013601 5 Cl -0.014186 -0.014312 6 Cl -0.014230 -0.014231 7 Br 6.746213 -0.000003 8 Br -0.000003 6.747043 Mulliken charges: 1 1 Al 0.486382 2 Al 0.487878 3 Cl -0.156072 4 Cl -0.156648 5 Cl -0.191346 6 Cl -0.191418 7 Br -0.139047 8 Br -0.139730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.486382 2 Al 0.487878 3 Cl -0.156072 4 Cl -0.156648 5 Cl -0.191346 6 Cl -0.191418 7 Br -0.139047 8 Br -0.139730 APT charges: 1 1 Al 1.874187 2 Al 1.874461 3 Cl -0.587489 4 Cl -0.587915 5 Cl -0.774178 6 Cl -0.774223 7 Br -0.512141 8 Br -0.512702 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874187 2 Al 1.874461 3 Cl -0.587489 4 Cl -0.587915 5 Cl -0.774178 6 Cl -0.774223 7 Br -0.512141 8 Br -0.512702 Electronic spatial extent (au): = 1744.5128 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0261 Y= -0.0083 Z= -0.0037 Tot= 0.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.7948 YY= -114.4258 ZZ= -103.0961 XY= -1.7895 XZ= 0.0271 YZ= 0.0165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0226 YY= -4.6536 ZZ= 6.6761 XY= -1.7895 XZ= 0.0271 YZ= 0.0165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2259 YYY= -0.0461 ZZZ= 0.0161 XYY= -0.0675 XXY= -0.0004 XXZ= -0.0037 XZZ= -0.0272 YZZ= -0.0037 YYZ= 0.0024 XYZ= -0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3066.7821 YYYY= -1426.8129 ZZZZ= -515.1335 XXXY= -187.4389 XXXZ= -0.0178 YYYX= -227.1565 YYYZ= 0.0214 ZZZX= -0.0939 ZZZY= 0.0151 XXYY= -750.9030 XXZZ= -569.4330 YYZZ= -311.8255 XXYZ= 0.1140 YYXZ= -0.0094 ZZXY= -48.2677 N-N= 3.328150042121D+02 E-N=-1.992156100017D+03 KE= 5.147586812474D+02 Exact polarizability: 115.640 -7.408 103.193 -0.031 -0.007 66.928 Approx polarizability: 136.437 -19.164 141.196 -0.074 -0.016 89.558 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.7118 -2.2032 -0.0006 0.0009 0.0015 2.2873 Low frequencies --- 18.7371 47.6135 71.2551 Diagonal vibrational polarizability: 118.0224960 57.1445821 46.4371093 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.7352 47.6135 71.2551 Red. masses -- 43.8413 46.8829 52.5700 Frc consts -- 0.0091 0.0626 0.1573 IR Inten -- 0.2830 0.0073 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.11 0.00 0.00 0.00 0.16 -0.19 0.15 0.00 2 13 0.07 0.11 0.00 0.00 0.00 0.16 0.19 -0.15 0.00 3 17 0.47 0.07 0.00 0.00 0.00 0.55 0.44 -0.17 0.00 4 17 0.47 0.07 0.00 0.00 0.00 0.55 -0.44 0.17 0.00 5 17 -0.04 0.38 0.00 0.00 0.00 0.17 0.00 0.00 0.08 6 17 -0.04 0.38 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 7 35 -0.22 -0.24 0.00 0.00 0.00 -0.37 0.44 0.13 0.00 8 35 -0.22 -0.24 0.00 0.00 0.00 -0.37 -0.44 -0.13 0.00 4 5 6 A A A Frequencies -- 101.4969 107.0891 113.5524 Red. masses -- 39.1442 36.4890 34.8180 Frc consts -- 0.2376 0.2465 0.2645 IR Inten -- 0.0000 0.0000 9.0131 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.29 0.00 0.00 -0.01 0.12 0.00 0.00 0.32 2 13 -0.05 0.29 0.00 0.00 0.01 -0.11 0.00 0.00 0.32 3 17 0.55 0.23 0.00 0.01 0.00 -0.22 -0.01 0.00 -0.41 4 17 -0.54 -0.23 -0.01 -0.01 -0.01 0.22 0.00 0.00 -0.41 5 17 0.01 -0.01 0.04 -0.32 0.56 0.00 0.01 0.00 0.46 6 17 -0.01 0.01 -0.04 0.32 -0.56 0.00 0.00 0.00 0.46 7 35 -0.21 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 35 0.21 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 118.5482 153.7906 157.9829 Red. masses -- 37.6002 30.8518 39.2908 Frc consts -- 0.3113 0.4299 0.5778 IR Inten -- 14.2526 0.0002 10.0830 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 -0.18 0.00 0.00 0.00 0.55 0.03 -0.18 0.00 2 13 -0.25 -0.18 0.00 0.00 0.00 -0.55 0.03 -0.18 0.00 3 17 0.42 -0.27 -0.01 0.00 0.00 0.27 -0.24 -0.17 0.00 4 17 0.42 -0.27 -0.01 0.00 0.00 -0.27 -0.24 -0.17 0.00 5 17 -0.32 -0.07 0.01 -0.29 -0.19 0.00 -0.27 0.50 0.00 6 17 -0.32 -0.07 0.01 0.29 0.19 0.00 -0.27 0.50 0.00 7 35 0.04 0.21 0.00 0.00 0.00 0.09 0.22 -0.08 0.00 8 35 0.04 0.21 0.00 0.00 0.00 -0.09 0.22 -0.08 0.00 10 11 12 A A A Frequencies -- 188.1701 236.1323 270.7059 Red. masses -- 36.5020 31.5138 37.5957 Frc consts -- 0.7615 1.0353 1.6232 IR Inten -- 0.0004 0.0090 47.1383 Atom AN X Y Z X Y Z X Y Z 1 13 -0.32 -0.29 -0.01 0.00 0.00 0.46 -0.08 -0.20 -0.01 2 13 0.32 0.29 0.01 0.00 0.00 -0.47 -0.08 -0.20 -0.01 3 17 -0.08 0.43 0.00 0.00 0.00 -0.05 -0.07 -0.37 0.00 4 17 0.08 -0.43 0.00 0.00 0.00 0.05 -0.06 -0.37 0.00 5 17 0.00 0.00 0.28 0.49 0.19 0.02 0.46 0.24 0.01 6 17 0.00 0.00 -0.28 -0.49 -0.20 -0.02 0.46 0.24 -0.01 7 35 0.13 -0.19 0.00 0.00 0.00 -0.02 -0.15 0.13 0.00 8 35 -0.13 0.19 0.00 0.00 0.00 0.02 -0.15 0.13 0.00 13 14 15 A A A Frequencies -- 295.6295 387.7431 414.9991 Red. masses -- 36.5447 29.3103 30.4813 Frc consts -- 1.8818 2.5963 3.0930 IR Inten -- 0.0027 154.9429 461.9919 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 0.11 -0.01 0.04 0.00 0.60 0.63 0.04 -0.04 2 13 0.06 -0.10 0.01 0.04 0.00 0.59 0.64 0.04 -0.04 3 17 -0.05 -0.23 0.00 0.00 -0.02 -0.05 -0.04 -0.19 0.00 4 17 0.05 0.25 0.00 0.00 -0.02 -0.05 -0.04 -0.19 0.00 5 17 -0.02 -0.01 0.64 0.00 0.00 -0.38 -0.18 -0.05 0.02 6 17 0.00 0.00 -0.64 -0.01 0.00 -0.37 -0.18 -0.05 0.02 7 35 -0.11 0.08 0.00 -0.01 0.01 -0.02 -0.12 0.09 0.00 8 35 0.12 -0.09 0.00 -0.01 0.01 -0.02 -0.12 0.09 0.00 16 17 18 A A A Frequencies -- 455.2744 572.0066 579.5161 Red. masses -- 29.7639 29.3838 29.3190 Frc consts -- 3.6348 5.6645 5.8014 IR Inten -- 0.0649 0.2459 319.1407 Atom AN X Y Z X Y Z X Y Z 1 13 0.67 0.00 -0.01 -0.06 0.62 0.00 -0.12 0.59 0.00 2 13 -0.65 0.00 0.00 0.05 -0.59 0.00 -0.12 0.62 0.00 3 17 0.04 0.12 0.00 0.04 0.34 0.00 -0.03 -0.34 0.00 4 17 -0.04 -0.12 0.00 -0.04 -0.36 0.00 -0.03 -0.32 0.00 5 17 -0.01 0.00 0.17 0.00 0.00 0.02 0.00 -0.03 0.00 6 17 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 -0.03 0.00 7 35 0.11 -0.08 0.00 -0.05 0.04 0.00 0.06 -0.05 0.00 8 35 -0.11 0.08 0.00 0.05 -0.04 0.00 0.05 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2920.630348138.024919745.51384 X 0.99968 0.02528 0.00001 Y -0.02528 0.99968 -0.00001 Z -0.00001 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02966 0.01064 0.00889 Rotational constants (GHZ): 0.61793 0.22177 0.18519 Zero-point vibrational energy 25661.3 (Joules/Mol) 6.13321 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.96 68.51 102.52 146.03 154.08 (Kelvin) 163.38 170.56 221.27 227.30 270.73 339.74 389.48 425.34 557.88 597.09 655.04 822.99 833.79 Zero-point correction= 0.009774 (Hartree/Particle) Thermal correction to Energy= 0.022461 Thermal correction to Enthalpy= 0.023405 Thermal correction to Gibbs Free Energy= -0.034627 Sum of electronic and zero-point Energies= -571.428150 Sum of electronic and thermal Energies= -571.415463 Sum of electronic and thermal Enthalpies= -571.414519 Sum of electronic and thermal Free Energies= -571.472551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.094 36.951 122.139 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.804 Vibrational 12.317 30.989 44.868 Vibration 1 0.593 1.986 6.764 Vibration 2 0.595 1.978 4.914 Vibration 3 0.598 1.968 4.118 Vibration 4 0.604 1.948 3.425 Vibration 5 0.606 1.944 3.321 Vibration 6 0.607 1.938 3.207 Vibration 7 0.609 1.934 3.124 Vibration 8 0.619 1.898 2.625 Vibration 9 0.621 1.894 2.574 Vibration 10 0.633 1.856 2.246 Vibration 11 0.655 1.785 1.832 Vibration 12 0.674 1.727 1.592 Vibration 13 0.690 1.682 1.442 Vibration 14 0.756 1.496 1.009 Vibration 15 0.778 1.438 0.909 Vibration 16 0.814 1.349 0.780 Vibration 17 0.928 1.092 0.500 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.846020D+16 15.927381 36.674149 Total V=0 0.264879D+21 20.423047 47.025804 Vib (Bot) 0.599054D+01 0.777466 1.790182 Vib (Bot) 1 0.110570D+02 1.043636 2.403061 Vib (Bot) 2 0.434267D+01 0.637757 1.468489 Vib (Bot) 3 0.289394D+01 0.461489 1.062617 Vib (Bot) 4 0.202142D+01 0.305657 0.703801 Vib (Bot) 5 0.191370D+01 0.281875 0.649041 Vib (Bot) 6 0.180229D+01 0.255825 0.589060 Vib (Bot) 7 0.172441D+01 0.236641 0.544886 Vib (Bot) 8 0.131702D+01 0.119591 0.275368 Vib (Bot) 9 0.128046D+01 0.107365 0.247217 Vib (Bot) 10 0.106432D+01 0.027072 0.062335 Vib (Bot) 11 0.831839D+00 -0.079961 -0.184117 Vib (Bot) 12 0.713660D+00 -0.146509 -0.337349 Vib (Bot) 13 0.644868D+00 -0.190529 -0.438710 Vib (Bot) 14 0.463762D+00 -0.333705 -0.768384 Vib (Bot) 15 0.424720D+00 -0.371898 -0.856326 Vib (Bot) 16 0.375051D+00 -0.425910 -0.980693 Vib (Bot) 17 0.268529D+00 -0.571009 -1.314797 Vib (Bot) 18 0.263075D+00 -0.579921 -1.335317 Vib (V=0) 0.187557D+06 5.273133 12.141837 Vib (V=0) 1 0.115683D+02 1.063268 2.448266 Vib (V=0) 2 0.487136D+01 0.687650 1.583373 Vib (V=0) 3 0.343681D+01 0.536156 1.234544 Vib (V=0) 4 0.258234D+01 0.412014 0.948696 Vib (V=0) 5 0.247794D+01 0.394092 0.907429 Vib (V=0) 6 0.237036D+01 0.374815 0.863043 Vib (V=0) 7 0.229544D+01 0.360865 0.830923 Vib (V=0) 8 0.190873D+01 0.280745 0.646440 Vib (V=0) 9 0.187462D+01 0.272912 0.628404 Vib (V=0) 10 0.167591D+01 0.224252 0.516359 Vib (V=0) 11 0.147054D+01 0.167478 0.385632 Vib (V=0) 12 0.137138D+01 0.137159 0.315821 Vib (V=0) 13 0.131600D+01 0.119256 0.274596 Vib (V=0) 14 0.118196D+01 0.072604 0.167178 Vib (V=0) 15 0.115604D+01 0.062972 0.144999 Vib (V=0) 16 0.112503D+01 0.051164 0.117810 Vib (V=0) 17 0.106755D+01 0.028386 0.065362 Vib (V=0) 18 0.106499D+01 0.027344 0.062961 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.544812D+07 6.736247 15.510781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000267804 0.000206294 -0.000011996 2 13 0.000191508 -0.000250008 0.000009420 3 17 0.000012962 0.000015267 0.000011616 4 17 -0.000023984 0.000013585 -0.000009008 5 17 -0.000452668 -0.000014179 0.000007428 6 17 0.000009925 0.000006267 0.000001444 7 35 -0.000002798 0.000013266 -0.000012629 8 35 -0.000002749 0.000009508 0.000003725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452668 RMS 0.000132417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000318337 RMS 0.000076334 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00245 0.02425 0.03520 0.03544 0.03682 Eigenvalues --- 0.04576 0.05614 0.06585 0.06693 0.07031 Eigenvalues --- 0.07811 0.08560 0.08599 0.12028 0.14185 Eigenvalues --- 0.14207 0.16903 0.17008 Angle between quadratic step and forces= 26.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155085 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97793 -0.00002 0.00000 -0.00031 -0.00031 3.97762 R2 4.39215 0.00032 0.00000 0.00785 0.00785 4.40000 R3 4.40290 -0.00002 0.00000 -0.00284 -0.00284 4.40007 R4 4.28334 0.00000 0.00000 -0.00033 -0.00033 4.28301 R5 3.97748 -0.00002 0.00000 0.00014 0.00014 3.97762 R6 4.40761 -0.00028 0.00000 -0.00759 -0.00759 4.40001 R7 4.39711 0.00003 0.00000 0.00295 0.00295 4.40006 R8 4.28285 -0.00001 0.00000 0.00016 0.00016 4.28301 A1 1.91240 0.00002 0.00000 -0.00116 -0.00116 1.91124 A2 1.91067 -0.00002 0.00000 0.00056 0.00056 1.91124 A3 2.13806 0.00002 0.00000 0.00082 0.00081 2.13887 A4 1.54171 -0.00007 0.00000 -0.00111 -0.00111 1.54059 A5 1.93549 0.00003 0.00000 -0.00084 -0.00084 1.93465 A6 1.93351 0.00000 0.00000 0.00114 0.00114 1.93464 A7 1.91005 0.00000 0.00000 0.00119 0.00119 1.91124 A8 1.91280 -0.00004 0.00000 -0.00156 -0.00156 1.91124 A9 2.13943 0.00000 0.00000 -0.00056 -0.00056 2.13887 A10 1.53958 0.00006 0.00000 0.00102 0.00102 1.54059 A11 1.93309 0.00002 0.00000 0.00156 0.00156 1.93465 A12 1.93579 -0.00002 0.00000 -0.00115 -0.00115 1.93464 A13 1.60098 0.00000 0.00000 0.00003 0.00003 1.60101 A14 1.60092 0.00001 0.00000 0.00006 0.00006 1.60099 D1 1.92156 -0.00005 0.00000 0.00008 0.00008 1.92164 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -1.94856 0.00002 0.00000 -0.00067 -0.00067 -1.94924 D4 -1.92323 0.00001 0.00000 0.00158 0.00158 -1.92165 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 1.95046 0.00001 0.00000 -0.00121 -0.00122 1.94924 D7 1.92283 -0.00002 0.00000 -0.00119 -0.00119 1.92165 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -1.94988 0.00000 0.00000 0.00064 0.00064 -1.94923 D10 -1.92017 -0.00002 0.00000 -0.00148 -0.00148 -1.92165 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 1.94728 0.00004 0.00000 0.00196 0.00196 1.94924 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005508 0.001800 NO RMS Displacement 0.001551 0.001200 NO Predicted change in Energy=-2.544999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-008|Freq|RB3LYP|Gen|Al2Br2Cl4|RLK3917|0 3-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/C hkBas Freq||Al2_2||0,1|Al,1.6543926022,0.2367402152,-0.0740569183|Al,- 1.6869268161,0.2554875686,-0.0064515753|Cl,-2.7037204559,0.253657898,- 1.8493489331|Cl,2.6725724128,0.2370777037,1.7683491421|Cl,-0.019624806 ,-1.3752205503,-0.0382452687|Cl,-0.0093467255,1.8675287058,-0.04235826 47|Br,-2.7694819908,0.258707792,1.9846745134|Br,2.7384319093,0.2323749 671,-2.0646676354||Version=EM64W-G09RevD.01|State=1-A|HF=-571.4379238| RMSD=7.313e-010|RMSF=1.324e-004|ZeroPoint=0.0097739|Thermal=0.0224606| Dipole=-0.010727,0.0014895,0.0009329|DipoleDeriv=2.3422065,-0.0039719, 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IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 12:21:16 2019.