Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80303/Gau-19511.inp" -scrdir="/home/scan-user-1/run/80303/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19512. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424911.cx1b/rwf ----------------------------------------------------- # opt 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; --------------------------------- AlCl2Br Isomer 4 Optimisation Gen --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 2.06982 -0.24819 -0.23537 Al -1.35219 0.51067 -0.17968 Br 0.42311 0.20687 1.61488 Cl 0.32948 0.05352 -1.8226 Cl 3.49541 1.37386 -0.39886 Cl 2.6476 -2.33712 -0.21336 Cl -1.82592 2.62596 -0.31004 Br -2.94657 -1.13796 -0.1275 Add virtual bond connecting atoms Cl4 and Al1 Dist= 4.49D+00. Add virtual bond connecting atoms Br3 and Al2 Dist= 4.80D+00. Add virtual bond connecting atoms Cl4 and Al2 Dist= 4.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5184 estimate D2E/DX2 ! ! R2 R(1,4) 2.3747 estimate D2E/DX2 ! ! R3 R(1,5) 2.1657 estimate D2E/DX2 ! ! R4 R(1,6) 2.1675 estimate D2E/DX2 ! ! R5 R(2,3) 2.5425 estimate D2E/DX2 ! ! R6 R(2,4) 2.395 estimate D2E/DX2 ! ! R7 R(2,7) 2.1716 estimate D2E/DX2 ! ! R8 R(2,8) 2.2941 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.364 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.5211 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.9374 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.6826 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.9411 estimate D2E/DX2 ! ! A6 A(5,1,6) 123.1711 estimate D2E/DX2 ! ! A7 A(3,2,4) 88.3434 estimate D2E/DX2 ! ! A8 A(3,2,7) 108.124 estimate D2E/DX2 ! ! A9 A(3,2,8) 112.5417 estimate D2E/DX2 ! ! A10 A(4,2,7) 107.3324 estimate D2E/DX2 ! ! A11 A(4,2,8) 111.4954 estimate D2E/DX2 ! ! A12 A(7,2,8) 123.3512 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.6842 estimate D2E/DX2 ! ! A14 A(1,4,2) 94.6082 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.1077 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 110.7162 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -110.0629 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.1146 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -111.4997 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 111.0139 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.1069 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -107.5991 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.7443 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.1136 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 108.367 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -113.7415 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.069824 -0.248192 -0.235370 2 13 0 -1.352192 0.510670 -0.179682 3 35 0 0.423108 0.206874 1.614882 4 17 0 0.329482 0.053523 -1.822598 5 17 0 3.495413 1.373860 -0.398856 6 17 0 2.647596 -2.337124 -0.213363 7 17 0 -1.825916 2.625964 -0.310043 8 35 0 -2.946565 -1.137960 -0.127502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.505591 0.000000 3 Br 2.518371 2.542527 0.000000 4 Cl 2.374682 2.395033 3.442172 0.000000 5 Cl 2.165660 4.928733 3.854355 3.713953 0.000000 6 Cl 2.167474 4.910129 3.842233 3.698443 3.811116 7 Cl 4.841812 2.171607 3.823015 3.681170 5.467375 8 Br 5.095830 2.294064 4.024820 3.876270 6.919679 6 7 8 6 Cl 0.000000 7 Cl 6.682357 0.000000 8 Br 5.721888 3.931450 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 2.069824 -0.248192 -0.235370 2 13 0 -1.352192 0.510670 -0.179682 3 35 0 0.423108 0.206874 1.614882 4 17 0 0.329482 0.053523 -1.822598 5 17 0 3.495413 1.373860 -0.398856 6 17 0 2.647596 -2.337124 -0.213363 7 17 0 -1.825916 2.625964 -0.310043 8 35 0 -2.946565 -1.137960 -0.127502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332839 0.2536460 0.2227685 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 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 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.1159000000D+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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 766.9638324529 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= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.17D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40315145 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58798-101.53878-101.53847-101.53794 -56.17675 Alpha occ. eigenvalues -- -56.17610 -9.52192 -9.47119 -9.47088 -9.47032 Alpha occ. eigenvalues -- -7.28036 -7.27897 -7.27568 -7.23123 -7.23092 Alpha occ. eigenvalues -- -7.23036 -7.22610 -7.22590 -7.22579 -7.22561 Alpha occ. eigenvalues -- -7.22524 -7.22504 -4.26181 -4.26052 -2.81604 Alpha occ. eigenvalues -- -2.81507 -2.81506 -2.81392 -2.81307 -2.81169 Alpha occ. eigenvalues -- -0.88751 -0.83648 -0.83136 -0.82617 -0.82490 Alpha occ. eigenvalues -- -0.78628 -0.49891 -0.48781 -0.43890 -0.42588 Alpha occ. eigenvalues -- -0.41863 -0.40230 -0.39592 -0.38573 -0.38321 Alpha occ. eigenvalues -- -0.36570 -0.35362 -0.35178 -0.34691 -0.34531 Alpha occ. eigenvalues -- -0.34161 -0.33765 -0.32871 -0.32510 Alpha virt. eigenvalues -- -0.09087 -0.07670 -0.04594 -0.00066 0.00893 Alpha virt. eigenvalues -- 0.01108 0.02495 0.03863 0.08294 0.11994 Alpha virt. eigenvalues -- 0.12714 0.14675 0.15208 0.17318 0.17545 Alpha virt. eigenvalues -- 0.20061 0.30572 0.32543 0.33573 0.34034 Alpha virt. eigenvalues -- 0.34433 0.34657 0.36841 0.39732 0.40520 Alpha virt. eigenvalues -- 0.42860 0.44692 0.44881 0.46866 0.47368 Alpha virt. eigenvalues -- 0.49593 0.50497 0.50631 0.52965 0.53190 Alpha virt. eigenvalues -- 0.54678 0.55996 0.58612 0.59062 0.60166 Alpha virt. eigenvalues -- 0.60412 0.60580 0.62051 0.63660 0.64295 Alpha virt. eigenvalues -- 0.66120 0.68150 0.74559 0.81590 0.82725 Alpha virt. eigenvalues -- 0.83795 0.85325 0.85390 0.85546 0.85710 Alpha virt. eigenvalues -- 0.85978 0.86401 0.90701 0.90875 0.92097 Alpha virt. eigenvalues -- 0.94047 0.95026 0.97840 1.02065 1.06392 Alpha virt. eigenvalues -- 1.19107 1.20257 1.22607 19.20094 19.45862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.242872 -0.031727 0.213568 0.182894 0.390548 0.388616 2 Al -0.031727 11.275151 0.204571 0.173034 -0.003392 -0.003171 3 Br 0.213568 0.204571 6.839574 -0.047057 -0.014852 -0.015577 4 Cl 0.182894 0.173034 -0.047057 16.983480 -0.014658 -0.015462 5 Cl 0.390548 -0.003392 -0.014852 -0.014658 16.874466 -0.013035 6 Cl 0.388616 -0.003171 -0.015577 -0.015462 -0.013035 16.880077 7 Cl -0.003573 0.383875 -0.016286 -0.016065 0.000032 -0.000001 8 Br -0.002406 0.431068 -0.014390 -0.014161 -0.000001 0.000016 7 8 1 Al -0.003573 -0.002406 2 Al 0.383875 0.431068 3 Br -0.016286 -0.014390 4 Cl -0.016065 -0.014161 5 Cl 0.000032 -0.000001 6 Cl -0.000001 0.000016 7 Cl 16.891623 -0.013644 8 Br -0.013644 6.755223 Mulliken charges: 1 1 Al 0.619208 2 Al 0.570591 3 Br -0.149552 4 Cl -0.232006 5 Cl -0.219110 6 Cl -0.221464 7 Cl -0.225960 8 Br -0.141706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.619208 2 Al 0.570591 3 Br -0.149552 4 Cl -0.232006 5 Cl -0.219110 6 Cl -0.221464 7 Cl -0.225960 8 Br -0.141706 Electronic spatial extent (au): = 3335.3623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3429 Y= -0.2526 Z= 0.1772 Tot= 0.4613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2763 YY= -116.2830 ZZ= -104.8331 XY= 0.8874 XZ= 0.4132 YZ= 0.5635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8121 YY= -3.8189 ZZ= 7.6310 XY= 0.8874 XZ= 0.4132 YZ= 0.5635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -100.7108 YYY= -37.2694 ZZZ= 49.7983 XYY= -33.3030 XXY= -13.3310 XXZ= 21.3553 XZZ= -28.5719 YZZ= -10.7230 YYZ= 19.5778 XYZ= -0.3160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3267.4242 YYYY= -1390.3457 ZZZZ= -650.3595 XXXY= 127.7672 XXXZ= 45.8425 YYYX= 153.7013 YYYZ= 16.3718 ZZZX= 35.1402 ZZZY= 17.1489 XXYY= -790.5323 XXZZ= -617.7230 YYZZ= -343.9192 XXYZ= 8.0378 YYXZ= 12.0485 ZZXY= 35.8794 N-N= 7.669638324529D+02 E-N=-7.117522932830D+03 KE= 2.329408705375D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4040. 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 0.005871476 -0.002021019 -0.004806654 2 13 0.006028877 0.015018593 -0.004858977 3 35 -0.001021155 -0.000740955 -0.006037069 4 17 -0.000391145 0.000089766 0.012833776 5 17 -0.014107513 -0.016941427 0.001735552 6 17 -0.005158948 0.021498258 -0.000182387 7 17 0.003722456 -0.021980200 0.001412357 8 35 0.005055954 0.005076985 -0.000096598 ------------------------------------------------------------------- Cartesian Forces: Max 0.021980200 RMS 0.009305644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022306705 RMS 0.007465046 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 --- 0.00230 0.07246 0.07526 0.10499 0.10948 Eigenvalues --- 0.12221 0.12804 0.12883 0.13271 0.13291 Eigenvalues --- 0.13342 0.16305 0.17085 0.17840 0.20553 Eigenvalues --- 0.20792 0.20897 0.25000 RFO step: Lambda=-1.02404493D-02 EMin= 2.30008013D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05242570 RMS(Int)= 0.00016268 Iteration 2 RMS(Cart)= 0.00023270 RMS(Int)= 0.00003861 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.75903 -0.00541 0.00000 -0.06887 -0.06889 4.69014 R2 4.48750 -0.01054 0.00000 -0.08091 -0.08092 4.40658 R3 4.09250 -0.02211 0.00000 -0.10085 -0.10085 3.99166 R4 4.09593 -0.02210 0.00000 -0.10128 -0.10128 3.99465 R5 4.80468 -0.00639 0.00000 -0.08175 -0.08174 4.72294 R6 4.52596 -0.01123 0.00000 -0.08841 -0.08839 4.43757 R7 4.10374 -0.02231 0.00000 -0.10338 -0.10338 4.00036 R8 4.33515 -0.00717 0.00000 -0.05985 -0.05985 4.27530 A1 1.55970 0.00305 0.00000 0.01175 0.01168 1.57137 A2 1.92896 -0.00012 0.00000 -0.00078 -0.00077 1.92818 A3 1.91877 -0.00033 0.00000 0.00074 0.00070 1.91947 A4 1.91432 0.00006 0.00000 0.00086 0.00087 1.91520 A5 1.90138 -0.00007 0.00000 0.00278 0.00275 1.90413 A6 2.14974 -0.00128 0.00000 -0.00893 -0.00894 2.14080 A7 1.54188 0.00331 0.00000 0.01554 0.01558 1.55746 A8 1.88712 0.00082 0.00000 0.00647 0.00636 1.89348 A9 1.96422 -0.00145 0.00000 -0.00803 -0.00804 1.95619 A10 1.87330 0.00097 0.00000 0.00793 0.00784 1.88114 A11 1.94596 -0.00124 0.00000 -0.00634 -0.00633 1.93963 A12 2.15289 -0.00101 0.00000 -0.00777 -0.00778 2.14510 A13 1.53038 -0.00419 0.00000 -0.01591 -0.01591 1.51447 A14 1.65122 -0.00217 0.00000 -0.01138 -0.01135 1.63987 D1 -0.00188 -0.00040 0.00000 -0.00129 -0.00132 -0.00320 D2 1.93236 0.00085 0.00000 0.00419 0.00417 1.93653 D3 -1.92096 -0.00145 0.00000 -0.00884 -0.00885 -1.92981 D4 0.00200 0.00043 0.00000 0.00138 0.00141 0.00341 D5 -1.94604 -0.00061 0.00000 -0.00237 -0.00236 -1.94840 D6 1.93756 0.00118 0.00000 0.00676 0.00679 1.94435 D7 0.00187 0.00040 0.00000 0.00129 0.00131 0.00318 D8 -1.87796 -0.00179 0.00000 -0.01276 -0.01283 -1.89079 D9 1.96776 0.00030 0.00000 0.00002 0.00001 1.96777 D10 -0.00198 -0.00043 0.00000 -0.00137 -0.00140 -0.00338 D11 1.89136 0.00156 0.00000 0.01097 0.01106 1.90242 D12 -1.98516 -0.00007 0.00000 0.00175 0.00175 -1.98341 Item Value Threshold Converged? Maximum Force 0.022307 0.000450 NO RMS Force 0.007465 0.000300 NO Maximum Displacement 0.132526 0.001800 NO RMS Displacement 0.052405 0.001200 NO Predicted change in Energy=-5.438445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.030548 -0.240979 -0.236999 2 13 0 -1.306818 0.511890 -0.182396 3 35 0 0.421083 0.209441 1.597844 4 17 0 0.329806 0.058005 -1.804054 5 17 0 3.430515 1.332857 -0.394874 6 17 0 2.600272 -2.276508 -0.214471 7 17 0 -1.788221 2.569495 -0.308005 8 35 0 -2.876435 -1.116587 -0.129578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.421667 0.000000 3 Br 2.481915 2.499274 0.000000 4 Cl 2.331861 2.348260 3.406490 0.000000 5 Cl 2.112295 4.812636 3.780167 3.636678 0.000000 6 Cl 2.113876 4.800161 3.770052 3.623775 3.708014 7 Cl 4.742025 2.116900 3.752751 3.609956 5.363956 8 Br 4.985651 2.262393 3.951704 3.803094 6.771099 6 7 8 6 Cl 0.000000 7 Cl 6.538453 0.000000 8 Br 5.598835 3.847499 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 2.023282 -0.243091 -0.234812 2 13 0 -1.314473 0.508160 -0.181695 3 35 0 0.414128 0.212550 1.599014 4 17 0 0.321907 0.049776 -1.802334 5 17 0 3.422353 1.330964 -0.398332 6 17 0 2.594109 -2.278228 -0.205701 7 17 0 -1.797021 2.565078 -0.313985 8 35 0 -2.883197 -1.120976 -0.122998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533033 0.2636498 0.2326625 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 783.3908640385 Hartrees. Warning! Br atom 3 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= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001716 -0.000040 -0.000465 Ang= 0.20 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40999700 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4090. 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 0.000335846 -0.000764893 -0.003507387 2 13 0.007529878 0.008495554 -0.003707431 3 35 -0.000821250 -0.000376006 0.000667866 4 17 -0.000747098 -0.000130152 0.005502177 5 17 -0.004138997 -0.005314137 0.000550314 6 17 -0.001245347 0.006779869 -0.000042230 7 17 0.000504025 -0.007153264 0.000462017 8 35 -0.001417057 -0.001536970 0.000074674 ------------------------------------------------------------------- Cartesian Forces: Max 0.008495554 RMS 0.003746861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007094960 RMS 0.002631488 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= -6.85D-03 DEPred=-5.44D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4728D-01 Trust test= 1.26D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07159 0.07584 0.09963 0.10665 Eigenvalues --- 0.11700 0.12499 0.13128 0.13446 0.13470 Eigenvalues --- 0.13508 0.15697 0.16724 0.17706 0.18373 Eigenvalues --- 0.20658 0.20853 0.24990 RFO step: Lambda=-6.41481283D-04 EMin= 2.30021032D-03 Quartic linear search produced a step of 0.39090. Iteration 1 RMS(Cart)= 0.02564459 RMS(Int)= 0.00016204 Iteration 2 RMS(Cart)= 0.00019830 RMS(Int)= 0.00007428 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69014 -0.00029 -0.02693 0.02250 -0.00445 4.68569 R2 4.40658 -0.00455 -0.03163 -0.01695 -0.04862 4.35796 R3 3.99166 -0.00674 -0.03942 -0.00678 -0.04620 3.94546 R4 3.99465 -0.00686 -0.03959 -0.00762 -0.04721 3.94743 R5 4.72294 -0.00127 -0.03195 0.01153 -0.02038 4.70256 R6 4.43757 -0.00549 -0.03455 -0.02537 -0.05990 4.37766 R7 4.00036 -0.00709 -0.04041 -0.00885 -0.04926 3.95110 R8 4.27530 0.00209 -0.02340 0.05173 0.02834 4.30364 A1 1.57137 0.00207 0.00456 0.00729 0.01174 1.58311 A2 1.92818 -0.00005 -0.00030 -0.00076 -0.00104 1.92714 A3 1.91947 -0.00021 0.00027 0.00117 0.00137 1.92084 A4 1.91520 0.00008 0.00034 0.00022 0.00059 1.91579 A5 1.90413 0.00000 0.00108 0.00268 0.00371 1.90784 A6 2.14080 -0.00099 -0.00349 -0.00646 -0.00997 2.13084 A7 1.55746 0.00245 0.00609 0.01139 0.01753 1.57499 A8 1.89348 0.00086 0.00249 0.00714 0.00942 1.90290 A9 1.95619 -0.00111 -0.00314 -0.00643 -0.00956 1.94662 A10 1.88114 0.00092 0.00306 0.00768 0.01055 1.89169 A11 1.93963 -0.00101 -0.00247 -0.00590 -0.00835 1.93128 A12 2.14510 -0.00103 -0.00304 -0.00770 -0.01075 2.13436 A13 1.51447 -0.00310 -0.00622 -0.01719 -0.02333 1.49114 A14 1.63987 -0.00143 -0.00444 -0.00149 -0.00594 1.63393 D1 -0.00320 -0.00036 -0.00052 0.00037 -0.00020 -0.00340 D2 1.93653 0.00055 0.00163 0.00341 0.00500 1.94153 D3 -1.92981 -0.00113 -0.00346 -0.00550 -0.00898 -1.93880 D4 0.00341 0.00039 0.00055 -0.00037 0.00024 0.00365 D5 -1.94840 -0.00038 -0.00092 -0.00240 -0.00331 -1.95171 D6 1.94435 0.00093 0.00266 0.00395 0.00666 1.95101 D7 0.00318 0.00036 0.00051 -0.00036 0.00021 0.00339 D8 -1.89079 -0.00156 -0.00502 -0.01316 -0.01833 -1.90912 D9 1.96777 0.00015 0.00000 -0.00284 -0.00287 1.96490 D10 -0.00338 -0.00038 -0.00055 0.00036 -0.00025 -0.00364 D11 1.90242 0.00144 0.00432 0.01245 0.01694 1.91936 D12 -1.98341 -0.00005 0.00068 0.00349 0.00418 -1.97923 Item Value Threshold Converged? Maximum Force 0.007095 0.000450 NO RMS Force 0.002631 0.000300 NO Maximum Displacement 0.061402 0.001800 NO RMS Displacement 0.025674 0.001200 NO Predicted change in Energy=-1.044493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.008904 -0.237929 -0.239923 2 13 0 -1.274326 0.521193 -0.185638 3 35 0 0.421559 0.216809 1.609882 4 17 0 0.331009 0.065940 -1.792528 5 17 0 3.405098 1.306360 -0.397775 6 17 0 2.575542 -2.248397 -0.219698 7 17 0 -1.777693 2.546613 -0.311604 8 35 0 -2.849343 -1.122974 -0.135250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370284 0.000000 3 Br 2.479563 2.488487 0.000000 4 Cl 2.306134 2.316560 3.406957 0.000000 5 Cl 2.087846 4.749579 3.757568 3.596388 0.000000 6 Cl 2.088892 4.742707 3.750233 3.587182 3.654609 7 Cl 4.700759 2.090831 3.735881 3.576801 5.329820 8 Br 4.939314 2.277390 3.941992 3.778191 6.714806 6 7 8 6 Cl 0.000000 7 Cl 6.476977 0.000000 8 Br 5.541036 3.826932 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 1.998015 -0.246344 -0.239189 2 13 0 -1.283587 0.519960 -0.187420 3 35 0 0.413973 0.227867 1.608558 4 17 0 0.318754 0.047329 -1.792280 5 17 0 3.397153 1.293633 -0.412356 6 17 0 2.560575 -2.257715 -0.202031 7 17 0 -1.782982 2.545225 -0.330526 8 35 0 -2.861890 -1.120467 -0.120609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5578792 0.2673479 0.2367894 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8877273685 Hartrees. Warning! Br atom 3 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= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002815 -0.000240 0.000777 Ang= 0.34 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41098005 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4106. 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 -0.002563421 0.000110797 -0.000886513 2 13 0.002509885 -0.001023621 -0.001108134 3 35 -0.000541902 -0.000292300 0.000985131 4 17 -0.000805852 -0.000232552 0.000982685 5 17 0.001155054 0.001102698 -0.000050321 6 17 0.000672054 -0.001332169 0.000082657 7 17 -0.001151637 0.001015042 -0.000020295 8 35 0.000725818 0.000652105 0.000014790 ------------------------------------------------------------------- Cartesian Forces: Max 0.002563421 RMS 0.001061806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592150 RMS 0.000759573 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.83D-04 DEPred=-1.04D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8429D-01 Trust test= 9.41D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07194 0.07733 0.08678 0.10725 Eigenvalues --- 0.11748 0.12580 0.13421 0.13626 0.13664 Eigenvalues --- 0.13672 0.15464 0.16552 0.17599 0.20601 Eigenvalues --- 0.20837 0.22305 0.25417 RFO step: Lambda=-1.26510150D-04 EMin= 2.30000995D-03 Quartic linear search produced a step of 0.01749. Iteration 1 RMS(Cart)= 0.01039029 RMS(Int)= 0.00005190 Iteration 2 RMS(Cart)= 0.00004907 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68569 0.00050 -0.00008 0.00460 0.00452 4.69021 R2 4.35796 -0.00063 -0.00085 -0.00734 -0.00820 4.34976 R3 3.94546 0.00159 -0.00081 0.00508 0.00427 3.94973 R4 3.94743 0.00146 -0.00083 0.00447 0.00365 3.95108 R5 4.70256 -0.00012 -0.00036 -0.00372 -0.00407 4.69849 R6 4.37766 -0.00155 -0.00105 -0.01509 -0.01613 4.36153 R7 3.95110 0.00126 -0.00086 0.00348 0.00262 3.95372 R8 4.30364 -0.00097 0.00050 -0.00925 -0.00875 4.29489 A1 1.58311 0.00071 0.00021 0.00294 0.00312 1.58624 A2 1.92714 -0.00005 -0.00002 -0.00138 -0.00139 1.92575 A3 1.92084 -0.00019 0.00002 0.00050 0.00052 1.92136 A4 1.91579 0.00013 0.00001 0.00014 0.00016 1.91595 A5 1.90784 0.00008 0.00006 0.00251 0.00256 1.91041 A6 2.13084 -0.00036 -0.00017 -0.00295 -0.00313 2.12771 A7 1.57499 0.00104 0.00031 0.00648 0.00678 1.58177 A8 1.90290 0.00074 0.00016 0.00611 0.00623 1.90912 A9 1.94662 -0.00075 -0.00017 -0.00578 -0.00594 1.94069 A10 1.89169 0.00087 0.00018 0.00730 0.00744 1.89913 A11 1.93128 -0.00061 -0.00015 -0.00473 -0.00487 1.92641 A12 2.13436 -0.00074 -0.00019 -0.00559 -0.00578 2.12858 A13 1.49114 -0.00110 -0.00041 -0.00699 -0.00739 1.48375 A14 1.63393 -0.00065 -0.00010 -0.00240 -0.00251 1.63142 D1 -0.00340 -0.00029 0.00000 0.00273 0.00271 -0.00069 D2 1.94153 0.00013 0.00009 0.00385 0.00392 1.94546 D3 -1.93880 -0.00062 -0.00016 -0.00120 -0.00137 -1.94016 D4 0.00365 0.00031 0.00000 -0.00293 -0.00291 0.00074 D5 -1.95171 0.00007 -0.00006 -0.00261 -0.00266 -1.95437 D6 1.95101 0.00039 0.00012 -0.00088 -0.00076 1.95026 D7 0.00339 0.00029 0.00000 -0.00271 -0.00270 0.00069 D8 -1.90912 -0.00111 -0.00032 -0.01365 -0.01401 -1.92313 D9 1.96490 -0.00006 -0.00005 -0.00605 -0.00610 1.95880 D10 -0.00364 -0.00031 0.00000 0.00291 0.00290 -0.00074 D11 1.91936 0.00096 0.00030 0.01262 0.01297 1.93233 D12 -1.97923 0.00017 0.00007 0.00727 0.00735 -1.97189 Item Value Threshold Converged? Maximum Force 0.001592 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.039818 0.001800 NO RMS Displacement 0.010393 0.001200 NO Predicted change in Energy=-6.401978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.002500 -0.239667 -0.241394 2 13 0 -1.265687 0.525194 -0.187173 3 35 0 0.420559 0.221727 1.614586 4 17 0 0.329945 0.071496 -1.791879 5 17 0 3.407387 1.299906 -0.398084 6 17 0 2.566820 -2.252781 -0.220159 7 17 0 -1.792501 2.546148 -0.312017 8 35 0 -2.828272 -1.124407 -0.136412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.356933 0.000000 3 Br 2.481952 2.486333 0.000000 4 Cl 2.301796 2.308022 3.410980 0.000000 5 Cl 2.090106 4.741549 3.759582 3.594761 0.000000 6 Cl 2.090822 4.733534 3.754453 3.588339 3.655105 7 Cl 4.708267 2.092217 3.743309 3.580317 5.347837 8 Br 4.912244 2.272759 3.928482 3.760995 6.695462 6 7 8 6 Cl 0.000000 7 Cl 6.483967 0.000000 8 Br 5.512464 3.817936 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 1.990173 -0.242595 -0.241088 2 13 0 -1.278789 0.519176 -0.190193 3 35 0 0.410492 0.237044 1.612190 4 17 0 0.314951 0.049958 -1.792315 5 17 0 3.393089 1.296756 -0.416499 6 17 0 2.556793 -2.254734 -0.198982 7 17 0 -1.808066 2.538078 -0.336042 8 35 0 -2.839436 -1.131517 -0.119279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5566926 0.2686131 0.2378242 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2471379464 Hartrees. Warning! Br atom 3 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= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001126 -0.000025 -0.001882 Ang= 0.25 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41106820 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4113. 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 -0.001235521 -0.000016100 -0.000203263 2 13 0.001696542 0.000179116 -0.000432650 3 35 -0.000112437 -0.000208897 0.000485009 4 17 -0.000317829 -0.000168003 0.000120032 5 17 0.000623613 0.000615690 -0.000027790 6 17 0.000364211 -0.000710394 0.000042944 7 17 -0.000697454 0.000672512 -0.000017717 8 35 -0.000321124 -0.000363924 0.000033435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696542 RMS 0.000565847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875362 RMS 0.000384724 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.82D-05 DEPred=-6.40D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0871D-01 Trust test= 1.38D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05608 0.07490 0.07706 0.10848 Eigenvalues --- 0.12547 0.13455 0.13605 0.13697 0.13718 Eigenvalues --- 0.13888 0.15093 0.16441 0.17563 0.18991 Eigenvalues --- 0.20689 0.20846 0.24352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.59675146D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63283 -0.63283 Iteration 1 RMS(Cart)= 0.00811319 RMS(Int)= 0.00004687 Iteration 2 RMS(Cart)= 0.00003928 RMS(Int)= 0.00002555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69021 0.00016 0.00286 -0.00041 0.00244 4.69265 R2 4.34976 -0.00009 -0.00519 0.00063 -0.00457 4.34520 R3 3.94973 0.00088 0.00270 0.00218 0.00488 3.95461 R4 3.95108 0.00078 0.00231 0.00176 0.00407 3.95515 R5 4.69849 0.00008 -0.00258 0.00155 -0.00102 4.69747 R6 4.36153 -0.00043 -0.01021 -0.00066 -0.01087 4.35066 R7 3.95372 0.00083 0.00166 0.00258 0.00423 3.95795 R8 4.29489 0.00049 -0.00554 0.01026 0.00472 4.29961 A1 1.58624 0.00034 0.00198 0.00129 0.00324 1.58948 A2 1.92575 -0.00004 -0.00088 -0.00077 -0.00164 1.92411 A3 1.92136 -0.00008 0.00033 0.00034 0.00065 1.92201 A4 1.91595 0.00005 0.00010 -0.00028 -0.00016 1.91579 A5 1.91041 0.00006 0.00162 0.00111 0.00272 1.91313 A6 2.12771 -0.00019 -0.00198 -0.00102 -0.00301 2.12470 A7 1.58177 0.00043 0.00429 0.00110 0.00539 1.58717 A8 1.90912 0.00044 0.00394 0.00282 0.00669 1.91581 A9 1.94069 -0.00038 -0.00376 -0.00216 -0.00591 1.93478 A10 1.89913 0.00051 0.00471 0.00330 0.00794 1.90707 A11 1.92641 -0.00028 -0.00308 -0.00150 -0.00457 1.92184 A12 2.12858 -0.00046 -0.00366 -0.00244 -0.00609 2.12249 A13 1.48375 -0.00044 -0.00468 -0.00123 -0.00589 1.47786 A14 1.63142 -0.00033 -0.00159 -0.00116 -0.00275 1.62867 D1 -0.00069 -0.00016 0.00172 -0.00041 0.00128 0.00059 D2 1.94546 0.00003 0.00248 -0.00032 0.00215 1.94761 D3 -1.94016 -0.00034 -0.00086 -0.00218 -0.00305 -1.94321 D4 0.00074 0.00017 -0.00184 0.00044 -0.00138 -0.00064 D5 -1.95437 0.00006 -0.00169 0.00080 -0.00087 -1.95524 D6 1.95026 0.00022 -0.00048 0.00148 0.00101 1.95127 D7 0.00069 0.00016 -0.00171 0.00041 -0.00128 -0.00059 D8 -1.92313 -0.00062 -0.00886 -0.00393 -0.01285 -1.93598 D9 1.95880 -0.00003 -0.00386 -0.00111 -0.00497 1.95382 D10 -0.00074 -0.00017 0.00183 -0.00044 0.00137 0.00063 D11 1.93233 0.00053 0.00821 0.00344 0.01171 1.94404 D12 -1.97189 0.00011 0.00465 0.00169 0.00634 -1.96555 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.026798 0.001800 NO RMS Displacement 0.008121 0.001200 NO Predicted change in Energy=-2.764593D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.997837 -0.241760 -0.242512 2 13 0 -1.258022 0.530592 -0.188872 3 35 0 0.421178 0.224962 1.618351 4 17 0 0.329653 0.075641 -1.792853 5 17 0 3.409960 1.294851 -0.397730 6 17 0 2.561878 -2.257175 -0.220013 7 17 0 -1.806682 2.548143 -0.312212 8 35 0 -2.815052 -1.127638 -0.136692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346644 0.000000 3 Br 2.483243 2.485795 0.000000 4 Cl 2.299378 2.302270 3.415697 0.000000 5 Cl 2.092691 4.734741 3.760594 3.594598 0.000000 6 Cl 2.092976 4.729085 3.758082 3.591474 3.656189 7 Cl 4.718345 2.094458 3.753346 3.587407 5.365763 8 Br 4.894883 2.275256 3.922102 3.752321 6.684861 6 7 8 6 Cl 0.000000 7 Cl 6.494913 0.000000 8 Br 5.494922 3.815624 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 1.984596 -0.239920 -0.242989 2 13 0 -1.273948 0.521245 -0.192568 3 35 0 0.409567 0.243132 1.615085 4 17 0 0.312511 0.053047 -1.793938 5 17 0 3.390846 1.299834 -0.418980 6 17 0 2.555996 -2.252877 -0.197638 7 17 0 -1.830155 2.535197 -0.338807 8 35 0 -2.824846 -1.141865 -0.117902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550606 0.2692333 0.2382530 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.0861321548 Hartrees. Warning! Br atom 3 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= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000623 -0.000128 -0.001512 Ang= 0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109727 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 0.000065009 -0.000141604 0.000237364 2 13 0.000015425 0.000286580 0.000115386 3 35 0.000050711 -0.000078081 -0.000046788 4 17 0.000012580 -0.000058005 -0.000294825 5 17 0.000020959 0.000054338 -0.000010500 6 17 0.000030318 -0.000000376 -0.000012563 7 17 -0.000141873 -0.000029337 0.000004656 8 35 -0.000053127 -0.000033515 0.000007270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294825 RMS 0.000113135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234478 RMS 0.000086855 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.91D-05 DEPred=-2.76D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 8.4853D-01 9.0924D-02 Trust test= 1.05D+00 RLast= 3.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05240 0.07406 0.07715 0.11137 Eigenvalues --- 0.12529 0.13460 0.13632 0.13714 0.13746 Eigenvalues --- 0.13790 0.14510 0.16376 0.17372 0.18950 Eigenvalues --- 0.20711 0.20843 0.24689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.27548785D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12214 -0.18004 0.05789 Iteration 1 RMS(Cart)= 0.00123893 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69265 -0.00006 0.00004 -0.00057 -0.00054 4.69211 R2 4.34520 0.00021 -0.00008 0.00166 0.00157 4.34677 R3 3.95461 0.00006 0.00035 0.00019 0.00054 3.95516 R4 3.95515 0.00001 0.00029 -0.00003 0.00026 3.95541 R5 4.69747 0.00004 0.00011 0.00038 0.00049 4.69796 R6 4.35066 0.00023 -0.00039 0.00174 0.00135 4.35201 R7 3.95795 0.00001 0.00037 -0.00013 0.00023 3.95819 R8 4.29961 0.00006 0.00108 -0.00070 0.00038 4.29999 A1 1.58948 -0.00002 0.00022 -0.00001 0.00020 1.58968 A2 1.92411 0.00001 -0.00012 -0.00015 -0.00027 1.92385 A3 1.92201 0.00003 0.00005 0.00043 0.00048 1.92248 A4 1.91579 -0.00003 -0.00003 -0.00046 -0.00049 1.91530 A5 1.91313 0.00001 0.00018 0.00021 0.00040 1.91353 A6 2.12470 -0.00001 -0.00019 -0.00002 -0.00021 2.12449 A7 1.58717 -0.00005 0.00027 -0.00025 0.00001 1.58718 A8 1.91581 0.00015 0.00046 0.00106 0.00152 1.91732 A9 1.93478 -0.00006 -0.00038 -0.00059 -0.00097 1.93381 A10 1.90707 0.00016 0.00054 0.00109 0.00163 1.90871 A11 1.92184 -0.00001 -0.00028 -0.00030 -0.00058 1.92127 A12 2.12249 -0.00015 -0.00041 -0.00081 -0.00122 2.12128 A13 1.47786 0.00008 -0.00029 0.00053 0.00024 1.47810 A14 1.62867 -0.00001 -0.00019 -0.00026 -0.00045 1.62823 D1 0.00059 -0.00003 0.00000 -0.00045 -0.00045 0.00014 D2 1.94761 -0.00007 0.00004 -0.00097 -0.00093 1.94667 D3 -1.94321 -0.00004 -0.00029 -0.00074 -0.00103 -1.94425 D4 -0.00064 0.00004 0.00000 0.00048 0.00048 -0.00016 D5 -1.95524 0.00004 0.00005 0.00072 0.00077 -1.95447 D6 1.95127 0.00006 0.00017 0.00097 0.00114 1.95241 D7 -0.00059 0.00003 0.00000 0.00045 0.00045 -0.00014 D8 -1.93598 -0.00014 -0.00076 -0.00079 -0.00155 -1.93753 D9 1.95382 -0.00001 -0.00025 -0.00009 -0.00034 1.95348 D10 0.00063 -0.00004 0.00000 -0.00048 -0.00048 0.00016 D11 1.94404 0.00013 0.00068 0.00073 0.00140 1.94544 D12 -1.96555 0.00005 0.00035 0.00031 0.00066 -1.96489 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005108 0.001800 NO RMS Displacement 0.001239 0.001200 NO Predicted change in Energy=-1.081393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.998052 -0.242602 -0.242259 2 13 0 -1.257741 0.531859 -0.189110 3 35 0 0.421443 0.224453 1.618183 4 17 0 0.329880 0.075367 -1.793730 5 17 0 3.410021 1.294549 -0.397417 6 17 0 2.563008 -2.257903 -0.219865 7 17 0 -1.809385 2.548747 -0.312081 8 35 0 -2.814528 -1.126854 -0.136252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347059 0.000000 3 Br 2.482958 2.486054 0.000000 4 Cl 2.300210 2.302983 3.416396 0.000000 5 Cl 2.092979 4.734246 3.760232 3.594908 0.000000 6 Cl 2.093111 4.730945 3.758566 3.592779 3.656346 7 Cl 4.721555 2.094582 3.755643 3.590173 5.368658 8 Br 4.894289 2.275457 3.921171 3.752315 6.684041 6 7 8 6 Cl 0.000000 7 Cl 6.498477 0.000000 8 Br 5.495831 3.814613 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 1.984941 -0.239048 -0.242825 2 13 0 -1.274182 0.521486 -0.192693 3 35 0 0.409552 0.242445 1.614969 4 17 0 0.312623 0.053559 -1.794824 5 17 0 3.389750 1.302474 -0.418281 6 17 0 2.558935 -2.251423 -0.198202 7 17 0 -1.835049 2.534346 -0.337928 8 35 0 -2.823445 -1.143414 -0.117863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549651 0.2691800 0.2382042 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9181947215 Hartrees. Warning! Br atom 3 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= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 -0.000018 -0.000407 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109887 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 0.000097329 -0.000098610 0.000135593 2 13 -0.000014263 0.000205123 0.000053593 3 35 0.000024201 -0.000037207 -0.000076252 4 17 0.000009271 -0.000014185 -0.000099509 5 17 -0.000035129 -0.000009660 -0.000004341 6 17 -0.000005453 0.000055282 -0.000015034 7 17 -0.000045519 -0.000082964 0.000004924 8 35 -0.000030438 -0.000017779 0.000001025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205123 RMS 0.000069399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097681 RMS 0.000046924 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.60D-06 DEPred=-1.08D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-03 DXNew= 8.4853D-01 1.4623D-02 Trust test= 1.48D+00 RLast= 4.87D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04187 0.07029 0.07698 0.08363 Eigenvalues --- 0.12352 0.13397 0.13630 0.13715 0.13749 Eigenvalues --- 0.13838 0.14442 0.16355 0.17239 0.20505 Eigenvalues --- 0.20747 0.20825 0.24611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.62516526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84255 -0.88399 0.04012 0.00132 Iteration 1 RMS(Cart)= 0.00109529 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69211 -0.00005 -0.00056 -0.00042 -0.00098 4.69114 R2 4.34677 0.00009 0.00152 -0.00014 0.00138 4.34815 R3 3.95516 -0.00003 0.00025 -0.00027 -0.00002 3.95514 R4 3.95541 -0.00006 0.00004 -0.00035 -0.00031 3.95510 R5 4.69796 0.00000 0.00046 -0.00036 0.00010 4.69806 R6 4.35201 0.00010 0.00161 -0.00046 0.00115 4.35315 R7 3.95819 -0.00007 0.00002 -0.00049 -0.00047 3.95772 R8 4.29999 0.00003 0.00014 0.00029 0.00043 4.30042 A1 1.58968 -0.00005 0.00003 -0.00017 -0.00014 1.58954 A2 1.92385 0.00001 -0.00015 -0.00003 -0.00018 1.92367 A3 1.92248 0.00004 0.00037 0.00028 0.00065 1.92314 A4 1.91530 -0.00003 -0.00040 -0.00027 -0.00068 1.91462 A5 1.91353 0.00000 0.00022 0.00006 0.00028 1.91380 A6 2.12449 0.00001 -0.00005 0.00006 0.00001 2.12451 A7 1.58718 -0.00006 -0.00022 -0.00011 -0.00034 1.58684 A8 1.91732 0.00008 0.00099 0.00041 0.00140 1.91873 A9 1.93381 -0.00002 -0.00057 -0.00022 -0.00079 1.93302 A10 1.90871 0.00007 0.00104 0.00034 0.00138 1.91009 A11 1.92127 0.00001 -0.00029 -0.00010 -0.00039 1.92087 A12 2.12128 -0.00007 -0.00077 -0.00026 -0.00102 2.12025 A13 1.47810 0.00007 0.00045 0.00014 0.00060 1.47870 A14 1.62823 0.00003 -0.00026 0.00014 -0.00012 1.62810 D1 0.00014 -0.00001 -0.00043 0.00020 -0.00023 -0.00008 D2 1.94667 -0.00006 -0.00088 -0.00016 -0.00104 1.94563 D3 -1.94425 0.00000 -0.00074 0.00016 -0.00058 -1.94483 D4 -0.00016 0.00001 0.00047 -0.00022 0.00025 0.00009 D5 -1.95447 0.00002 0.00069 -0.00008 0.00061 -1.95387 D6 1.95241 0.00003 0.00092 0.00003 0.00094 1.95335 D7 -0.00014 0.00001 0.00043 -0.00020 0.00023 0.00008 D8 -1.93753 -0.00006 -0.00076 -0.00059 -0.00134 -1.93887 D9 1.95348 -0.00001 -0.00007 -0.00040 -0.00047 1.95301 D10 0.00016 -0.00001 -0.00046 0.00022 -0.00025 -0.00009 D11 1.94544 0.00006 0.00068 0.00066 0.00134 1.94678 D12 -1.96489 0.00003 0.00029 0.00052 0.00080 -1.96408 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004577 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-5.100937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.998483 -0.243441 -0.241816 2 13 0 -1.257636 0.533067 -0.189278 3 35 0 0.421716 0.224146 1.617670 4 17 0 0.330260 0.075347 -1.794148 5 17 0 3.409985 1.294101 -0.397188 6 17 0 2.563912 -2.258443 -0.219902 7 17 0 -1.811807 2.549018 -0.312049 8 35 0 -2.814165 -1.126180 -0.135821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347841 0.000000 3 Br 2.482442 2.486105 0.000000 4 Cl 2.300941 2.303590 3.416286 0.000000 5 Cl 2.092968 4.733824 3.759549 3.594658 0.000000 6 Cl 2.092946 4.732621 3.758846 3.593609 3.656206 7 Cl 4.724518 2.094334 3.757322 3.592230 5.371143 8 Br 4.894083 2.275685 3.920336 3.752482 6.683272 6 7 8 6 Cl 0.000000 7 Cl 6.501314 0.000000 8 Br 5.496618 3.813510 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 1.985498 -0.238411 -0.242372 2 13 0 -1.274511 0.521793 -0.192749 3 35 0 0.409555 0.241963 1.614551 4 17 0 0.312951 0.054213 -1.795204 5 17 0 3.388728 1.304559 -0.417599 6 17 0 2.561416 -2.250087 -0.198762 7 17 0 -1.839352 2.533338 -0.337242 8 35 0 -2.822312 -1.144772 -0.117800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550040 0.2691445 0.2381626 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8202421395 Hartrees. Warning! Br atom 3 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= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 -0.000009 -0.000352 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109943 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 0.000041652 -0.000030746 0.000018146 2 13 -0.000009684 0.000021781 -0.000017118 3 35 -0.000001695 -0.000003171 -0.000023460 4 17 -0.000008158 0.000016130 0.000032317 5 17 -0.000015190 -0.000004399 0.000001445 6 17 -0.000007222 0.000015366 -0.000008874 7 17 0.000002877 -0.000018392 0.000001583 8 35 -0.000002579 0.000003430 -0.000004038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041652 RMS 0.000016842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035576 RMS 0.000014451 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.64D-07 DEPred=-5.10D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03995 0.06775 0.07523 0.08164 Eigenvalues --- 0.12308 0.13404 0.13647 0.13711 0.13747 Eigenvalues --- 0.13881 0.15053 0.16353 0.17159 0.18318 Eigenvalues --- 0.20728 0.20821 0.23691 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.73445944D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30914 -0.51416 0.20339 0.00268 -0.00105 Iteration 1 RMS(Cart)= 0.00019761 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69114 0.00000 -0.00019 0.00007 -0.00012 4.69102 R2 4.34815 0.00000 0.00010 0.00007 0.00017 4.34832 R3 3.95514 -0.00001 -0.00012 0.00006 -0.00007 3.95507 R4 3.95510 -0.00002 -0.00015 0.00004 -0.00011 3.95498 R5 4.69806 0.00000 -0.00007 0.00012 0.00005 4.69810 R6 4.35315 -0.00002 0.00008 -0.00013 -0.00005 4.35311 R7 3.95772 -0.00002 -0.00020 0.00006 -0.00013 3.95759 R8 4.30042 0.00000 0.00004 -0.00002 0.00002 4.30044 A1 1.58954 -0.00003 -0.00009 -0.00012 -0.00021 1.58934 A2 1.92367 0.00000 0.00000 0.00000 0.00000 1.92367 A3 1.92314 0.00002 0.00010 0.00009 0.00019 1.92333 A4 1.91462 -0.00001 -0.00011 -0.00008 -0.00019 1.91443 A5 1.91380 0.00000 0.00000 0.00000 0.00000 1.91381 A6 2.12451 0.00001 0.00005 0.00006 0.00011 2.12462 A7 1.58684 -0.00003 -0.00011 -0.00009 -0.00020 1.58664 A8 1.91873 0.00001 0.00012 0.00004 0.00016 1.91888 A9 1.93302 0.00000 -0.00004 -0.00001 -0.00005 1.93297 A10 1.91009 0.00000 0.00009 0.00000 0.00009 1.91018 A11 1.92087 0.00001 0.00000 0.00005 0.00005 1.92092 A12 2.12025 -0.00001 -0.00006 -0.00001 -0.00008 2.12018 A13 1.47870 0.00003 0.00014 0.00007 0.00021 1.47890 A14 1.62810 0.00004 0.00006 0.00014 0.00020 1.62830 D1 -0.00008 0.00000 0.00002 0.00006 0.00008 0.00000 D2 1.94563 -0.00002 -0.00013 -0.00008 -0.00021 1.94542 D3 -1.94483 0.00001 0.00004 0.00009 0.00013 -1.94470 D4 0.00009 0.00000 -0.00002 -0.00006 -0.00009 0.00000 D5 -1.95387 0.00001 0.00003 0.00000 0.00002 -1.95384 D6 1.95335 0.00000 0.00006 -0.00002 0.00004 1.95338 D7 0.00008 0.00000 -0.00002 -0.00006 -0.00008 0.00000 D8 -1.93887 0.00000 -0.00009 -0.00003 -0.00012 -1.93899 D9 1.95301 0.00000 -0.00007 -0.00004 -0.00012 1.95289 D10 -0.00009 0.00000 0.00002 0.00006 0.00009 0.00000 D11 1.94678 0.00000 0.00012 0.00007 0.00019 1.94698 D12 -1.96408 0.00001 0.00011 0.00010 0.00021 -1.96387 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-2.219690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4824 -DE/DX = 0.0 ! ! R2 R(1,4) 2.3009 -DE/DX = 0.0 ! ! R3 R(1,5) 2.093 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4861 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3036 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0943 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2757 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.0742 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.218 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.1877 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.6997 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.6529 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7252 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.9193 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.935 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.7538 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.4399 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.0578 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.4815 -DE/DX = 0.0 ! ! A13 A(1,3,2) 84.7231 -DE/DX = 0.0 ! ! A14 A(1,4,2) 93.2835 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0049 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.4762 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -111.4304 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0052 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.9483 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) 111.9185 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0049 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -111.089 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.8991 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0052 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 111.5425 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.5336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.998483 -0.243441 -0.241816 2 13 0 -1.257636 0.533067 -0.189278 3 35 0 0.421716 0.224146 1.617670 4 17 0 0.330260 0.075347 -1.794148 5 17 0 3.409985 1.294101 -0.397188 6 17 0 2.563912 -2.258443 -0.219902 7 17 0 -1.811807 2.549018 -0.312049 8 35 0 -2.814165 -1.126180 -0.135821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347841 0.000000 3 Br 2.482442 2.486105 0.000000 4 Cl 2.300941 2.303590 3.416286 0.000000 5 Cl 2.092968 4.733824 3.759549 3.594658 0.000000 6 Cl 2.092946 4.732621 3.758846 3.593609 3.656206 7 Cl 4.724518 2.094334 3.757322 3.592230 5.371143 8 Br 4.894083 2.275685 3.920336 3.752482 6.683272 6 7 8 6 Cl 0.000000 7 Cl 6.501314 0.000000 8 Br 5.496618 3.813510 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 1.985498 -0.238411 -0.242372 2 13 0 -1.274511 0.521793 -0.192749 3 35 0 0.409555 0.241963 1.614551 4 17 0 0.312951 0.054213 -1.795204 5 17 0 3.388728 1.304559 -0.417599 6 17 0 2.561416 -2.250087 -0.198762 7 17 0 -1.839352 2.533338 -0.337242 8 35 0 -2.822312 -1.144772 -0.117800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550040 0.2691445 0.2381626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59197-101.53750-101.53707-101.53698 -56.16140 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47076 Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23040 -7.22621 -7.22600 -7.22579 -7.22571 Alpha occ. eigenvalues -- -7.22559 -7.22551 -4.25042 -4.24904 -2.80435 Alpha occ. eigenvalues -- -2.80360 -2.80321 -2.80232 -2.80176 -2.80027 Alpha occ. eigenvalues -- -0.90104 -0.84316 -0.83839 -0.83121 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49658 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40575 -0.39825 -0.39202 -0.38528 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35052 -0.34867 Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06711 -0.05432 -0.03098 0.01313 0.01840 Alpha virt. eigenvalues -- 0.02906 0.02972 0.04922 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14710 0.15640 0.17578 0.18226 Alpha virt. eigenvalues -- 0.20601 0.29663 0.32481 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33705 0.34490 0.36734 0.39388 0.39704 Alpha virt. eigenvalues -- 0.43021 0.43556 0.44022 0.46706 0.47136 Alpha virt. eigenvalues -- 0.49452 0.50941 0.51698 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59653 0.60947 Alpha virt. eigenvalues -- 0.61461 0.62795 0.64016 0.64569 0.65288 Alpha virt. eigenvalues -- 0.66665 0.68793 0.74488 0.81034 0.82827 Alpha virt. eigenvalues -- 0.83893 0.85056 0.85181 0.85418 0.85527 Alpha virt. eigenvalues -- 0.85964 0.87226 0.91799 0.92488 0.93951 Alpha virt. eigenvalues -- 0.96240 0.97549 1.00935 1.05253 1.09473 Alpha virt. eigenvalues -- 1.23097 1.24787 1.27599 19.27188 19.58425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287641 -0.041197 0.220199 0.196671 0.418383 0.417744 2 Al -0.041197 11.308534 0.216898 0.191294 -0.004093 -0.004022 3 Br 0.220199 0.216898 6.802545 -0.048789 -0.017780 -0.017892 4 Cl 0.196671 0.191294 -0.048789 16.896851 -0.018327 -0.018468 5 Cl 0.418383 -0.004093 -0.017780 -0.018327 16.823022 -0.017311 6 Cl 0.417744 -0.004022 -0.017892 -0.018468 -0.017311 16.822957 7 Cl -0.004826 0.413481 -0.017850 -0.018472 0.000043 -0.000002 8 Br -0.002384 0.443717 -0.017961 -0.018351 -0.000002 0.000021 7 8 1 Al -0.004826 -0.002384 2 Al 0.413481 0.443717 3 Br -0.017850 -0.017961 4 Cl -0.018472 -0.018351 5 Cl 0.000043 -0.000002 6 Cl -0.000002 0.000021 7 Cl 16.829459 -0.017210 8 Br -0.017210 6.761959 Mulliken charges: 1 1 Al 0.507768 2 Al 0.475387 3 Br -0.119371 4 Cl -0.162409 5 Cl -0.183935 6 Cl -0.183026 7 Cl -0.184624 8 Br -0.149789 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507768 2 Al 0.475387 3 Br -0.119371 4 Cl -0.162409 5 Cl -0.183935 6 Cl -0.183026 7 Cl -0.184624 8 Br -0.149789 Electronic spatial extent (au): = 3152.3771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1127 Y= 0.0672 Z= -0.0435 Tot= 0.1382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2288 YY= -114.3329 ZZ= -103.5556 XY= 0.2112 XZ= 0.3006 YZ= 0.5671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8563 YY= -2.9605 ZZ= 7.8168 XY= 0.2112 XZ= 0.3006 YZ= 0.5671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4103 YYY= -34.6115 ZZZ= 48.6375 XYY= -30.2235 XXY= -11.2547 XXZ= 21.1818 XZZ= -26.3906 YZZ= -10.2225 YYZ= 19.2201 XYZ= -0.1734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.0732 YYYY= -1300.6849 ZZZZ= -635.7244 XXXY= 117.5468 XXXZ= 41.7109 YYYX= 138.7890 YYYZ= 17.5482 ZZZX= 32.4231 ZZZY= 18.7624 XXYY= -733.8980 XXZZ= -583.4180 YYZZ= -327.4019 XXYZ= 8.2481 YYXZ= 10.7675 ZZXY= 33.8535 N-N= 7.908202421395D+02 E-N=-7.165695576250D+03 KE= 2.329887238057D+03 1\1\GINC-CX1-7-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlCl2Br Isom er 4 Optimisation Gen\\0,1\Al,1.9984833242,-0.2434409484,-0.241815632\ Al,-1.2576356795,0.533067309,-0.1892782633\Br,0.4217162125,0.224145540 5,1.6176701415\Cl,0.3302598606,0.0753465736,-1.794147946\Cl,3.40998539 2,1.2941013956,-0.3971880188\Cl,2.5639123436,-2.2584430766,-0.21990219 61\Cl,-1.8118065029,2.5490180547,-0.3120488653\Br,-2.8141649506,-1.126 1798482,-0.1358212201\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.411 0994\RMSD=2.402e-09\RMSF=1.684e-05\Dipole=0.0444887,0.0264139,-0.01675 18\Quadrupole=-3.6096815,-2.2111834,5.8208649,0.1612,0.2105973,0.33029 78\PG=C01 [X(Al2Br2Cl4)]\\@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:50:25 2013.