Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80272/Gau-12482.inp" -scrdir="/home/scan-user-1/run/80272/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12483. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424775.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; ----------------------------------------------- msm11 - al2cl4br2 molecule 2 first optimisation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.80486 0.4977 0.00027 Al -1.75937 0.39653 -0.00038 Cl -2.65641 2.37053 0.00034 Cl 2.95147 -1.34258 0.00013 Br 0.00015 0.39791 -1.63741 Br -0.00057 0.39782 1.63736 Cl 2.69908 2.47298 -0.00026 Cl -2.90402 -1.44498 -0.00015 Add virtual bond connecting atoms Br6 and Al2 Dist= 4.54D+00. Add virtual bond connecting atoms Br5 and Al2 Dist= 4.54D+00. Add virtual bond connecting atoms Br5 and Al1 Dist= 4.61D+00. Add virtual bond connecting atoms Br6 and Al1 Dist= 4.61D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1683 estimate D2E/DX2 ! ! R2 R(1,5) 2.439 estimate D2E/DX2 ! ! R3 R(1,6) 2.4392 estimate D2E/DX2 ! ! R4 R(1,7) 2.1683 estimate D2E/DX2 ! ! R5 R(2,3) 2.1683 estimate D2E/DX2 ! ! R6 R(2,5) 2.4033 estimate D2E/DX2 ! ! R7 R(2,6) 2.4032 estimate D2E/DX2 ! ! R8 R(2,8) 2.1683 estimate D2E/DX2 ! ! A1 A(4,1,5) 110.8865 estimate D2E/DX2 ! ! A2 A(4,1,6) 110.898 estimate D2E/DX2 ! ! A3 A(4,1,7) 123.7182 estimate D2E/DX2 ! ! A4 A(5,1,6) 84.3353 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.0146 estimate D2E/DX2 ! ! A6 A(6,1,7) 110.043 estimate D2E/DX2 ! ! A7 A(3,2,5) 107.6134 estimate D2E/DX2 ! ! A8 A(3,2,6) 107.5813 estimate D2E/DX2 ! ! A9 A(3,2,8) 123.6976 estimate D2E/DX2 ! ! A10 A(5,2,6) 85.8931 estimate D2E/DX2 ! ! A11 A(5,2,8) 112.7716 estimate D2E/DX2 ! ! A12 A(6,2,8) 112.7512 estimate D2E/DX2 ! ! A13 A(1,5,2) 94.8407 estimate D2E/DX2 ! ! A14 A(1,6,2) 94.8383 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 112.5247 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 2.293 estimate D2E/DX2 ! ! D3 D(7,1,5,2) -107.0008 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -112.5128 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -2.2931 estimate D2E/DX2 ! ! D6 D(7,1,6,2) 106.9712 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 104.8318 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -2.3219 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -115.2989 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -104.8649 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 2.3218 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 115.319 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 1.804863 0.497701 0.000267 2 13 0 -1.759374 0.396531 -0.000380 3 17 0 -2.656406 2.370530 0.000338 4 17 0 2.951473 -1.342581 0.000128 5 35 0 0.000147 0.397913 -1.637410 6 35 0 -0.000565 0.397820 1.637355 7 17 0 2.699075 2.472983 -0.000264 8 17 0 -2.904016 -1.444976 -0.000148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.565673 0.000000 3 Cl 4.838431 2.168257 0.000000 4 Cl 2.168260 5.021612 6.725734 0.000000 5 Br 2.439046 2.403286 3.691979 3.797522 0.000000 6 Br 2.439182 2.403245 3.691192 3.797899 3.274765 7 Cl 2.168260 4.918274 5.356461 3.823903 3.777615 8 Cl 5.093873 2.168260 3.823532 5.856384 3.809334 6 7 8 6 Br 0.000000 7 Cl 3.778380 0.000000 8 Cl 3.808850 6.837033 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 -1.792484 -0.014414 -0.000282 2 13 0 1.773159 0.000365 0.000365 3 17 0 2.605529 2.002488 -0.000353 4 17 0 -2.878647 -1.891007 -0.000144 5 35 0 0.014523 -0.055467 1.637395 6 35 0 0.015238 -0.055536 -1.637370 7 17 0 -2.750451 1.930746 0.000249 8 17 0 2.977074 -1.802948 0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417003 0.2979200 0.2834461 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 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 735.9446380297 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 672 LenP2D= 3940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.94D-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=31230353. 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) = -2352.39187689 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0098 ********************************************************************** 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 -- -101.54048-101.53909-101.53881-101.53345 -56.17230 Alpha occ. eigenvalues -- -56.16698 -9.47290 -9.47152 -9.47124 -9.46600 Alpha occ. eigenvalues -- -7.23292 -7.23154 -7.23124 -7.22784 -7.22762 Alpha occ. eigenvalues -- -7.22645 -7.22623 -7.22619 -7.22598 -7.22594 Alpha occ. eigenvalues -- -7.22095 -7.22076 -4.25904 -4.25457 -2.81363 Alpha occ. eigenvalues -- -2.81235 -2.80991 -2.80910 -2.80789 -2.80541 Alpha occ. eigenvalues -- -0.86646 -0.83477 -0.83076 -0.82963 -0.82742 Alpha occ. eigenvalues -- -0.82342 -0.50979 -0.48481 -0.44250 -0.42798 Alpha occ. eigenvalues -- -0.42080 -0.40654 -0.40102 -0.37396 -0.37319 Alpha occ. eigenvalues -- -0.37043 -0.35428 -0.35318 -0.34999 -0.34700 Alpha occ. eigenvalues -- -0.34441 -0.34046 -0.33652 -0.33361 Alpha virt. eigenvalues -- -0.08433 -0.05866 -0.04485 -0.00405 0.02035 Alpha virt. eigenvalues -- 0.02628 0.03133 0.04033 0.08291 0.12312 Alpha virt. eigenvalues -- 0.12838 0.14816 0.14986 0.17306 0.17787 Alpha virt. eigenvalues -- 0.19129 0.32885 0.33354 0.33606 0.33778 Alpha virt. eigenvalues -- 0.34174 0.35304 0.35771 0.40517 0.41761 Alpha virt. eigenvalues -- 0.44546 0.44721 0.45432 0.46149 0.46202 Alpha virt. eigenvalues -- 0.48245 0.49780 0.51337 0.52425 0.54649 Alpha virt. eigenvalues -- 0.55489 0.55856 0.57607 0.59350 0.59852 Alpha virt. eigenvalues -- 0.60638 0.61255 0.62415 0.63061 0.67084 Alpha virt. eigenvalues -- 0.67921 0.69175 0.78239 0.85167 0.85194 Alpha virt. eigenvalues -- 0.85386 0.85446 0.85452 0.85665 0.85967 Alpha virt. eigenvalues -- 0.86418 0.89073 0.89431 0.90098 0.91081 Alpha virt. eigenvalues -- 0.92914 0.93428 0.96051 0.99446 1.16973 Alpha virt. eigenvalues -- 1.17875 1.22073 1.22577 19.14690 19.91114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.271566 -0.033092 -0.004093 0.389010 0.221384 0.221426 2 Al -0.033092 11.274893 0.390364 -0.003881 0.228716 0.228669 3 Cl -0.004093 0.390364 16.898955 -0.000001 -0.020388 -0.020424 4 Cl 0.389010 -0.003881 -0.000001 16.881005 -0.015832 -0.015822 5 Br 0.221384 0.228716 -0.020388 -0.015832 6.791293 -0.085714 6 Br 0.221426 0.228669 -0.020424 -0.015822 -0.085714 6.791345 7 Cl 0.390095 -0.004318 0.000072 -0.012745 -0.016556 -0.016529 8 Cl -0.003637 0.389565 -0.012742 0.000021 -0.014863 -0.014878 7 8 1 Al 0.390095 -0.003637 2 Al -0.004318 0.389565 3 Cl 0.000072 -0.012742 4 Cl -0.012745 0.000021 5 Br -0.016556 -0.014863 6 Br -0.016529 -0.014878 7 Cl 16.882163 -0.000001 8 Cl -0.000001 16.881166 Mulliken charges: 1 1 Al 0.547339 2 Al 0.529084 3 Cl -0.231743 4 Cl -0.221754 5 Br -0.088040 6 Br -0.088073 7 Cl -0.222181 8 Cl -0.224632 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.547339 2 Al 0.529084 3 Cl -0.231743 4 Cl -0.221754 5 Br -0.088040 6 Br -0.088073 7 Cl -0.222181 8 Cl -0.224632 Electronic spatial extent (au): = 3477.2677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2364 Y= -0.3720 Z= 0.0006 Tot= 0.4407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.6803 YY= -116.2951 ZZ= -103.9744 XY= -0.3321 XZ= 0.0056 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0304 YY= -3.6452 ZZ= 8.6756 XY= -0.3321 XZ= 0.0056 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3527 YYY= -5.1199 ZZZ= 0.0021 XYY= -0.4120 XXY= -0.7131 XXZ= 0.0018 XZZ= 0.0791 YZZ= -1.1760 YYZ= 0.0001 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3159.5110 YYYY= -1255.7119 ZZZZ= -619.7169 XXXY= -1.0440 XXXZ= 0.0516 YYYX= -3.6887 YYYZ= 0.0011 ZZZX= 0.0571 ZZZY= 0.0023 XXYY= -765.6363 XXZZ= -586.2030 YYZZ= -318.3501 XXYZ= 0.0030 YYXZ= 0.0016 ZZXY= -0.1513 N-N= 7.359446380297D+02 E-N=-7.056127365336D+03 KE= 2.329600411723D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 672 LenP2D= 3940. 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 0.020309372 0.002018863 -0.000002875 2 13 -0.026534991 0.003673643 0.000021009 3 17 0.005228556 -0.019600396 -0.000021085 4 17 -0.010713630 0.019522293 0.000007796 5 35 0.003954269 -0.001985440 -0.029568500 6 35 0.004001215 -0.001986296 0.029559902 7 17 -0.007468999 -0.020850612 0.000015679 8 17 0.011224208 0.019207945 -0.000011926 ------------------------------------------------------------------- Cartesian Forces: Max 0.029568500 RMS 0.014163691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022237837 RMS 0.010897324 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 --- 0.00233 0.08256 0.08283 0.09507 0.10064 Eigenvalues --- 0.11299 0.12106 0.12180 0.12293 0.12753 Eigenvalues --- 0.16539 0.17801 0.18184 0.20746 0.20746 Eigenvalues --- 0.20746 0.20746 0.25000 RFO step: Lambda=-2.06415753D-02 EMin= 2.33454694D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.05679563 RMS(Int)= 0.00096773 Iteration 2 RMS(Cart)= 0.00184556 RMS(Int)= 0.00026370 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00026370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09742 -0.02224 0.00000 -0.08579 -0.08579 4.01163 R2 4.60913 0.00960 0.00000 0.08566 0.08574 4.69486 R3 4.60939 0.00957 0.00000 0.08537 0.08544 4.69483 R4 4.09742 -0.02207 0.00000 -0.08517 -0.08517 4.01225 R5 4.09741 -0.02001 0.00000 -0.07720 -0.07720 4.02021 R6 4.54155 0.01490 0.00000 0.12074 0.12067 4.66222 R7 4.54148 0.01493 0.00000 0.12096 0.12089 4.66236 R8 4.09742 -0.02224 0.00000 -0.08580 -0.08580 4.01162 A1 1.93533 -0.00312 0.00000 -0.00617 -0.00661 1.92872 A2 1.93554 -0.00314 0.00000 -0.00629 -0.00674 1.92880 A3 2.15929 -0.00269 0.00000 -0.02287 -0.02317 2.13612 A4 1.47193 0.01879 0.00000 0.07036 0.07045 1.54237 A5 1.92012 -0.00132 0.00000 -0.00150 -0.00189 1.91823 A6 1.92061 -0.00135 0.00000 -0.00168 -0.00207 1.91854 A7 1.87821 0.00111 0.00000 0.01100 0.01042 1.88863 A8 1.87765 0.00115 0.00000 0.01124 0.01068 1.88833 A9 2.15893 -0.00368 0.00000 -0.02501 -0.02519 2.13374 A10 1.49912 0.01706 0.00000 0.05731 0.05688 1.55599 A11 1.96824 -0.00438 0.00000 -0.01329 -0.01329 1.95494 A12 1.96788 -0.00435 0.00000 -0.01311 -0.01311 1.95477 A13 1.65528 -0.01796 0.00000 -0.06376 -0.06359 1.59169 A14 1.65524 -0.01796 0.00000 -0.06373 -0.06357 1.59167 D1 1.96393 0.00435 0.00000 0.01692 0.01711 1.98104 D2 0.04002 0.00087 0.00000 -0.00217 -0.00194 0.03808 D3 -1.86752 -0.00427 0.00000 -0.02507 -0.02521 -1.89273 D4 -1.96372 -0.00437 0.00000 -0.01706 -0.01724 -1.98096 D5 -0.04002 -0.00087 0.00000 0.00218 0.00195 -0.03808 D6 1.86700 0.00430 0.00000 0.02529 0.02543 1.89243 D7 1.82966 0.00567 0.00000 0.03224 0.03260 1.86226 D8 -0.04053 -0.00085 0.00000 0.00241 0.00219 -0.03833 D9 -2.01235 -0.00294 0.00000 -0.00636 -0.00624 -2.01859 D10 -1.83024 -0.00562 0.00000 -0.03194 -0.03232 -1.86255 D11 0.04052 0.00085 0.00000 -0.00241 -0.00219 0.03833 D12 2.01270 0.00291 0.00000 0.00617 0.00606 2.01875 Item Value Threshold Converged? Maximum Force 0.022238 0.000450 NO RMS Force 0.010897 0.000300 NO Maximum Displacement 0.178065 0.001800 NO RMS Displacement 0.057417 0.001200 NO Predicted change in Energy=-1.114967D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.788787 0.495931 0.000179 2 13 0 -1.747765 0.406354 -0.000244 3 17 0 -2.677644 2.319774 0.000143 4 17 0 2.920652 -1.300015 0.000132 5 35 0 0.009829 0.403618 -1.731614 6 35 0 0.009485 0.403514 1.731583 7 17 0 2.699126 2.414060 -0.000111 8 17 0 -2.867271 -1.397316 -0.000183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.537687 0.000000 3 Cl 4.824460 2.127405 0.000000 4 Cl 2.122861 4.970494 6.666618 0.000000 5 Br 2.484416 2.467141 3.727351 3.791332 0.000000 6 Br 2.484395 2.467217 3.727009 3.791415 3.463197 7 Cl 2.123190 4.879111 5.377597 3.720675 3.777870 8 Cl 5.026257 2.122856 3.721924 5.788741 3.810370 6 7 8 6 Br 0.000000 7 Cl 3.778257 0.000000 8 Cl 3.810214 6.746211 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 -1.774115 -0.006867 -0.000192 2 13 0 1.763566 -0.000891 0.000230 3 17 0 2.641426 1.936947 -0.000157 4 17 0 -2.857060 -1.832728 -0.000145 5 35 0 0.006688 -0.051097 1.731600 6 35 0 0.007034 -0.051192 -1.731597 7 17 0 -2.735930 1.885975 0.000097 8 17 0 2.931380 -1.773666 0.000169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5282436 0.2914903 0.2897870 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 741.8670053697 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 677 LenP2D= 3954. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.66D-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 0.000001 -0.000006 0.002810 Ang= 0.32 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=31230353. 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) = -2352.40403050 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 3954. 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 0.006145223 0.000898419 -0.000004195 2 13 -0.008965117 0.003312457 0.000013022 3 17 0.002819840 -0.009515160 -0.000008339 4 17 -0.005026036 0.008507308 0.000002649 5 35 0.001502130 -0.001234674 -0.007660185 6 35 0.001517068 -0.001233868 0.007654721 7 17 -0.003609504 -0.009180773 0.000006775 8 17 0.005616397 0.008446292 -0.000004448 ------------------------------------------------------------------- Cartesian Forces: Max 0.009515160 RMS 0.005208642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010137734 RMS 0.004292998 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-02 DEPred=-1.11D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1957D-01 Trust test= 1.09D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.08273 0.09147 0.09747 0.09833 Eigenvalues --- 0.10532 0.13084 0.13119 0.13142 0.13500 Eigenvalues --- 0.14618 0.16680 0.17617 0.17925 0.20746 Eigenvalues --- 0.20746 0.20758 0.24445 RFO step: Lambda=-7.47248581D-04 EMin= 2.33338875D-03 Quartic linear search produced a step of 0.61268. Iteration 1 RMS(Cart)= 0.06195059 RMS(Int)= 0.00110250 Iteration 2 RMS(Cart)= 0.00131186 RMS(Int)= 0.00032181 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00032181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01163 -0.00988 -0.05256 -0.01874 -0.07130 3.94033 R2 4.69486 0.00136 0.05253 -0.03259 0.02003 4.71489 R3 4.69483 0.00135 0.05235 -0.03258 0.01985 4.71468 R4 4.01225 -0.00984 -0.05218 -0.01888 -0.07106 3.94119 R5 4.02021 -0.00979 -0.04730 -0.02386 -0.07115 3.94906 R6 4.66222 0.00331 0.07393 -0.02613 0.04771 4.70993 R7 4.66236 0.00331 0.07407 -0.02620 0.04778 4.71015 R8 4.01162 -0.01014 -0.05257 -0.02075 -0.07332 3.93830 A1 1.92872 -0.00157 -0.00405 -0.00242 -0.00689 1.92183 A2 1.92880 -0.00158 -0.00413 -0.00244 -0.00698 1.92181 A3 2.13612 -0.00082 -0.01420 0.00009 -0.01444 2.12168 A4 1.54237 0.00674 0.04316 0.00401 0.04715 1.58953 A5 1.91823 -0.00027 -0.00116 0.00098 -0.00060 1.91763 A6 1.91854 -0.00029 -0.00127 0.00091 -0.00080 1.91774 A7 1.88863 0.00105 0.00639 0.00924 0.01491 1.90354 A8 1.88833 0.00107 0.00654 0.00930 0.01514 1.90347 A9 2.13374 -0.00119 -0.01544 0.00042 -0.01516 2.11858 A10 1.55599 0.00600 0.03485 0.00145 0.03559 1.59158 A11 1.95494 -0.00239 -0.00814 -0.00980 -0.01782 1.93712 A12 1.95477 -0.00238 -0.00803 -0.00976 -0.01767 1.93710 A13 1.59169 -0.00640 -0.03896 -0.00175 -0.04072 1.55097 A14 1.59167 -0.00639 -0.03895 -0.00174 -0.04070 1.55097 D1 1.98104 0.00152 0.01048 -0.02705 -0.01644 1.96460 D2 0.03808 0.00077 -0.00119 -0.02572 -0.02663 0.01144 D3 -1.89273 -0.00143 -0.01545 -0.02830 -0.04390 -1.93663 D4 -1.98096 -0.00153 -0.01056 0.02704 0.01635 -1.96461 D5 -0.03808 -0.00077 0.00119 0.02572 0.02663 -0.01144 D6 1.89243 0.00144 0.01558 0.02838 0.04409 1.93653 D7 1.86226 0.00252 0.01998 0.03716 0.05762 1.91988 D8 -0.03833 -0.00076 0.00134 0.02594 0.02688 -0.01146 D9 -2.01859 -0.00040 -0.00383 0.03751 0.03388 -1.98471 D10 -1.86255 -0.00250 -0.01980 -0.03710 -0.05739 -1.91995 D11 0.03833 0.00076 -0.00134 -0.02594 -0.02688 0.01146 D12 2.01875 0.00039 0.00371 -0.03755 -0.03402 1.98473 Item Value Threshold Converged? Maximum Force 0.010138 0.000450 NO RMS Force 0.004293 0.000300 NO Maximum Displacement 0.180292 0.001800 NO RMS Displacement 0.062234 0.001200 NO Predicted change in Energy=-2.119059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.763651 0.495299 0.000097 2 13 0 -1.727116 0.423859 -0.000126 3 17 0 -2.725158 2.259882 -0.000020 4 17 0 2.838853 -1.291237 0.000115 5 35 0 0.016800 0.445319 -1.780661 6 35 0 0.016733 0.445225 1.780633 7 17 0 2.723300 2.346989 0.000036 8 17 0 -2.771865 -1.379416 -0.000189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.491498 0.000000 3 Cl 4.823189 2.089753 0.000000 4 Cl 2.085131 4.877461 6.600656 0.000000 5 Br 2.495012 2.492389 3.739204 3.761751 0.000000 6 Br 2.494902 2.492503 3.739208 3.761635 3.561293 7 Cl 2.085589 4.848157 5.449154 3.640060 3.756644 8 Cl 4.907694 2.084059 3.639598 5.611411 3.778411 6 7 8 6 Br 0.000000 7 Cl 3.756692 0.000000 8 Cl 3.778482 6.639498 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 -1.747129 -0.004428 -0.000024 2 13 0 1.744369 -0.003714 0.000033 3 17 0 2.704256 1.852540 -0.001937 4 17 0 -2.785182 -1.812800 0.001779 5 35 0 0.000467 -0.016553 1.780663 6 35 0 0.000366 -0.020135 -1.780628 7 17 0 -2.744839 1.827035 -0.001709 8 17 0 2.826160 -1.785014 0.001788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5244796 0.2977476 0.2913410 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 750.1283972430 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3981. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.19D-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= 0.999995 0.000490 -0.000027 0.003247 Ang= 0.38 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=31230353. 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) = -2352.40615547 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3981. 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 -0.003544100 0.000229254 -0.000004161 2 13 0.002725446 0.002494201 0.000004076 3 17 -0.001018940 0.001365494 0.000000113 4 17 0.001157676 -0.002444689 -0.000001004 5 35 0.000176024 -0.000627947 -0.000088763 6 35 0.000167761 -0.000626992 0.000088443 7 17 0.001090755 0.002334351 0.000001056 8 17 -0.000754622 -0.002723672 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544100 RMS 0.001471548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002736060 RMS 0.000999969 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= -2.12D-03 DEPred=-2.12D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7442D-01 Trust test= 1.00D+00 RLast= 2.25D-01 DXMaxT set to 6.74D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.08268 0.08952 0.09320 0.09721 Eigenvalues --- 0.10083 0.13693 0.13747 0.13772 0.13899 Eigenvalues --- 0.14301 0.16422 0.17415 0.19201 0.20746 Eigenvalues --- 0.20747 0.20850 0.24243 RFO step: Lambda=-1.18866921D-04 EMin= 2.29157892D-03 Quartic linear search produced a step of -0.09295. Iteration 1 RMS(Cart)= 0.01416392 RMS(Int)= 0.00007063 Iteration 2 RMS(Cart)= 0.00010733 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94033 0.00269 0.00663 0.00563 0.01226 3.95258 R2 4.71489 -0.00047 -0.00186 -0.00275 -0.00462 4.71027 R3 4.71468 -0.00046 -0.00185 -0.00271 -0.00456 4.71013 R4 3.94119 0.00258 0.00660 0.00515 0.01176 3.95295 R5 3.94906 0.00169 0.00661 0.00130 0.00792 3.95698 R6 4.70993 -0.00026 -0.00443 0.00201 -0.00242 4.70751 R7 4.71015 -0.00026 -0.00444 0.00196 -0.00248 4.70767 R8 3.93830 0.00274 0.00681 0.00567 0.01249 3.95079 A1 1.92183 -0.00061 0.00064 -0.00250 -0.00185 1.91999 A2 1.92181 -0.00061 0.00065 -0.00249 -0.00183 1.91999 A3 2.12168 0.00037 0.00134 -0.00016 0.00119 2.12287 A4 1.58953 0.00095 -0.00438 0.00794 0.00355 1.59308 A5 1.91763 0.00001 0.00006 -0.00032 -0.00024 1.91738 A6 1.91774 0.00001 0.00007 -0.00035 -0.00026 1.91748 A7 1.90354 0.00049 -0.00139 0.00542 0.00406 1.90760 A8 1.90347 0.00049 -0.00141 0.00544 0.00406 1.90753 A9 2.11858 0.00045 0.00141 0.00050 0.00191 2.12049 A10 1.59158 0.00087 -0.00331 0.00591 0.00263 1.59421 A11 1.93712 -0.00109 0.00166 -0.00785 -0.00620 1.93092 A12 1.93710 -0.00109 0.00164 -0.00784 -0.00621 1.93089 A13 1.55097 -0.00092 0.00378 -0.00682 -0.00303 1.54794 A14 1.55097 -0.00092 0.00378 -0.00681 -0.00303 1.54794 D1 1.96460 0.00007 0.00153 -0.00941 -0.00788 1.95672 D2 0.01144 0.00044 0.00248 -0.00949 -0.00703 0.00442 D3 -1.93663 0.00005 0.00408 -0.01220 -0.00812 -1.94474 D4 -1.96461 -0.00007 -0.00152 0.00941 0.00790 -1.95671 D5 -0.01144 -0.00044 -0.00248 0.00949 0.00703 -0.00442 D6 1.93653 -0.00004 -0.00410 0.01223 0.00813 1.94466 D7 1.91988 0.00049 -0.00536 0.01839 0.01302 1.93290 D8 -0.01146 -0.00044 -0.00250 0.00951 0.00704 -0.00442 D9 -1.98471 0.00058 -0.00315 0.01698 0.01382 -1.97089 D10 -1.91995 -0.00049 0.00533 -0.01837 -0.01302 -1.93297 D11 0.01146 0.00044 0.00250 -0.00951 -0.00704 0.00442 D12 1.98473 -0.00058 0.00316 -0.01699 -0.01381 1.97092 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.042028 0.001800 NO RMS Displacement 0.014234 0.001200 NO Predicted change in Energy=-8.148094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.759248 0.495202 0.000092 2 13 0 -1.723633 0.429879 -0.000123 3 17 0 -2.742467 2.259244 -0.000026 4 17 0 2.822469 -1.306026 0.000095 5 35 0 0.016975 0.457062 -1.782024 6 35 0 0.016870 0.456978 1.781993 7 17 0 2.735360 2.345303 0.000049 8 17 0 -2.749625 -1.391722 -0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.483493 0.000000 3 Cl 4.835006 2.093943 0.000000 4 Cl 2.091617 4.866253 6.609060 0.000000 5 Br 2.492570 2.491109 3.746719 3.762343 0.000000 6 Br 2.492491 2.491189 3.746691 3.762277 3.564017 7 Cl 2.091810 4.852986 5.478504 3.652368 3.759103 8 Cl 4.887782 2.090667 3.650973 5.572753 3.774530 6 7 8 6 Br 0.000000 7 Cl 3.759159 0.000000 8 Cl 3.774559 6.637049 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 -1.742626 -0.004007 -0.000038 2 13 0 1.740867 -0.003057 0.000044 3 17 0 2.724714 1.845359 -0.000968 4 17 0 -2.771388 -1.825136 0.000862 5 35 0 0.000124 -0.008148 1.782013 6 35 0 0.000095 -0.009921 -1.782003 7 17 0 -2.753760 1.827189 -0.000826 8 17 0 2.801328 -1.804809 0.000905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5223814 0.2976803 0.2916698 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 749.3632073123 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.15D-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 -0.000253 0.000006 0.000846 Ang= -0.10 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=31230353. 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) = -2352.40626506 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3976. 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 -0.001200978 0.000178187 -0.000003222 2 13 0.000788948 0.001554959 0.000003609 3 17 -0.000215240 0.000010740 -0.000000621 4 17 0.000129352 -0.000522925 -0.000000391 5 35 0.000099242 -0.000450587 -0.000121601 6 35 0.000095132 -0.000449951 0.000121392 7 17 0.000175673 0.000435941 0.000001083 8 17 0.000127870 -0.000756364 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554959 RMS 0.000504742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771147 RMS 0.000415426 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= -1.10D-04 DEPred=-8.15D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 1.1342D+00 1.3062D-01 Trust test= 1.35D+00 RLast= 4.35D-02 DXMaxT set to 6.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00222 0.07202 0.08268 0.09089 0.09716 Eigenvalues --- 0.09722 0.12982 0.13753 0.13796 0.13811 Eigenvalues --- 0.13896 0.15544 0.17398 0.20408 0.20679 Eigenvalues --- 0.20746 0.21225 0.21756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.92855575D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53097 -0.53097 Iteration 1 RMS(Cart)= 0.01510412 RMS(Int)= 0.00008600 Iteration 2 RMS(Cart)= 0.00009643 RMS(Int)= 0.00001398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95258 0.00052 0.00651 -0.00173 0.00478 3.95737 R2 4.71027 -0.00030 -0.00245 -0.00321 -0.00566 4.70461 R3 4.71013 -0.00029 -0.00242 -0.00317 -0.00559 4.70453 R4 3.95295 0.00047 0.00624 -0.00192 0.00432 3.95727 R5 3.95698 0.00011 0.00420 -0.00343 0.00077 3.95775 R6 4.70751 -0.00018 -0.00128 -0.00065 -0.00193 4.70558 R7 4.70767 -0.00018 -0.00132 -0.00069 -0.00200 4.70566 R8 3.95079 0.00060 0.00663 -0.00120 0.00543 3.95622 A1 1.91999 -0.00041 -0.00098 -0.00185 -0.00282 1.91716 A2 1.91999 -0.00041 -0.00097 -0.00184 -0.00281 1.91717 A3 2.12287 0.00020 0.00063 0.00012 0.00075 2.12362 A4 1.59308 0.00072 0.00188 0.00530 0.00717 1.60025 A5 1.91738 0.00002 -0.00013 -0.00018 -0.00031 1.91708 A6 1.91748 0.00001 -0.00014 -0.00021 -0.00035 1.91713 A7 1.90760 0.00034 0.00216 0.00418 0.00631 1.91391 A8 1.90753 0.00034 0.00216 0.00421 0.00633 1.91387 A9 2.12049 0.00029 0.00102 0.00099 0.00202 2.12252 A10 1.59421 0.00067 0.00139 0.00421 0.00558 1.59979 A11 1.93092 -0.00077 -0.00329 -0.00635 -0.00965 1.92127 A12 1.93089 -0.00077 -0.00330 -0.00634 -0.00964 1.92125 A13 1.54794 -0.00069 -0.00161 -0.00475 -0.00637 1.54158 A14 1.54794 -0.00069 -0.00161 -0.00475 -0.00636 1.54158 D1 1.95672 0.00009 -0.00419 -0.00058 -0.00477 1.95195 D2 0.00442 0.00031 -0.00373 -0.00040 -0.00412 0.00030 D3 -1.94474 0.00001 -0.00431 -0.00225 -0.00655 -1.95129 D4 -1.95671 -0.00008 0.00419 0.00058 0.00478 -1.95194 D5 -0.00442 -0.00031 0.00373 0.00040 0.00412 -0.00030 D6 1.94466 -0.00001 0.00432 0.00228 0.00659 1.95125 D7 1.93290 0.00036 0.00691 0.00720 0.01415 1.94705 D8 -0.00442 -0.00031 0.00374 0.00040 0.00412 -0.00030 D9 -1.97089 0.00038 0.00734 0.00668 0.01400 -1.95689 D10 -1.93297 -0.00036 -0.00691 -0.00717 -0.01412 -1.94708 D11 0.00442 0.00031 -0.00374 -0.00040 -0.00412 0.00030 D12 1.97092 -0.00038 -0.00733 -0.00669 -0.01401 1.95691 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.056263 0.001800 NO RMS Displacement 0.015151 0.001200 NO Predicted change in Energy=-3.334272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.751493 0.494643 0.000074 2 13 0 -1.717390 0.438706 -0.000104 3 17 0 -2.757575 2.256486 -0.000052 4 17 0 2.801782 -1.317083 0.000066 5 35 0 0.017517 0.466348 -1.786124 6 35 0 0.017394 0.466279 1.786095 7 17 0 2.741828 2.339763 0.000081 8 17 0 -2.719852 -1.399223 -0.000151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469333 0.000000 3 Cl 4.841052 2.094351 0.000000 4 Cl 2.094149 4.848269 6.608846 0.000000 5 Br 2.489574 2.490087 3.754435 3.758090 0.000000 6 Br 2.489532 2.490128 3.754413 3.758070 3.572219 7 Cl 2.094095 4.847539 5.500033 3.657338 3.757936 8 Cl 4.855888 2.093541 3.655903 5.522245 3.763408 6 7 8 6 Br 0.000000 7 Cl 3.757968 0.000000 8 Cl 3.763414 6.618909 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 -1.734684 -0.001468 -0.000089 2 13 0 1.734649 -0.000971 0.000089 3 17 0 2.745128 1.833488 0.000038 4 17 0 -2.755364 -1.830038 -0.000081 5 35 0 -0.000477 -0.001553 1.786110 6 35 0 -0.000354 -0.001621 -1.786109 7 17 0 -2.754901 1.827300 -0.000096 8 17 0 2.766875 -1.822350 0.000136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204260 0.2986802 0.2924629 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 749.7106030255 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.05D-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 -0.000238 0.000020 0.001418 Ang= -0.16 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=31230353. 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) = -2352.40630415 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000180774 0.000021040 -0.000001965 2 13 -0.000103325 0.000429070 0.000002020 3 17 0.000090306 -0.000200376 -0.000000549 4 17 -0.000160069 0.000175432 0.000000090 5 35 -0.000049727 -0.000136982 0.000049981 6 35 -0.000051242 -0.000136753 -0.000049957 7 17 -0.000141466 -0.000184754 0.000000630 8 17 0.000234749 0.000033322 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429070 RMS 0.000142965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245478 RMS 0.000126194 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= -3.91D-05 DEPred=-3.33D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 1.1342D+00 1.1942D-01 Trust test= 1.17D+00 RLast= 3.98D-02 DXMaxT set to 6.74D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00221 0.05711 0.08267 0.09324 0.09703 Eigenvalues --- 0.09812 0.12651 0.13869 0.13896 0.13896 Eigenvalues --- 0.13915 0.15294 0.17358 0.19908 0.20660 Eigenvalues --- 0.20746 0.20928 0.23050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.66683173D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43025 -0.63888 0.20863 Iteration 1 RMS(Cart)= 0.00416511 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95737 -0.00023 -0.00050 -0.00028 -0.00078 3.95658 R2 4.70461 -0.00004 -0.00147 0.00030 -0.00117 4.70344 R3 4.70453 -0.00004 -0.00146 0.00031 -0.00114 4.70339 R4 3.95727 -0.00023 -0.00060 -0.00024 -0.00084 3.95643 R5 3.95775 -0.00022 -0.00132 -0.00001 -0.00133 3.95642 R6 4.70558 -0.00011 -0.00033 -0.00087 -0.00119 4.70439 R7 4.70566 -0.00011 -0.00034 -0.00088 -0.00122 4.70444 R8 3.95622 -0.00014 -0.00027 0.00014 -0.00013 3.95609 A1 1.91716 -0.00010 -0.00083 0.00005 -0.00078 1.91638 A2 1.91717 -0.00010 -0.00083 0.00005 -0.00078 1.91639 A3 2.12362 0.00008 0.00007 0.00054 0.00062 2.12424 A4 1.60025 0.00008 0.00235 -0.00077 0.00158 1.60183 A5 1.91708 0.00001 -0.00008 -0.00011 -0.00019 1.91688 A6 1.91713 0.00001 -0.00010 -0.00012 -0.00022 1.91691 A7 1.91391 0.00010 0.00187 0.00027 0.00213 1.91604 A8 1.91387 0.00010 0.00188 0.00028 0.00215 1.91601 A9 2.12252 0.00016 0.00047 0.00087 0.00134 2.12386 A10 1.59979 0.00011 0.00185 -0.00025 0.00160 1.60139 A11 1.92127 -0.00025 -0.00286 -0.00074 -0.00360 1.91767 A12 1.92125 -0.00024 -0.00285 -0.00074 -0.00359 1.91766 A13 1.54158 -0.00010 -0.00211 0.00051 -0.00159 1.53999 A14 1.54158 -0.00010 -0.00211 0.00051 -0.00159 1.53999 D1 1.95195 0.00001 -0.00041 -0.00013 -0.00053 1.95142 D2 0.00030 0.00009 -0.00031 0.00012 -0.00019 0.00011 D3 -1.95129 0.00005 -0.00113 0.00058 -0.00055 -1.95184 D4 -1.95194 -0.00001 0.00041 0.00012 0.00053 -1.95141 D5 -0.00030 -0.00009 0.00031 -0.00012 0.00019 -0.00011 D6 1.95125 -0.00005 0.00114 -0.00057 0.00057 1.95182 D7 1.94705 0.00007 0.00337 0.00013 0.00351 1.95055 D8 -0.00030 -0.00009 0.00031 -0.00012 0.00019 -0.00011 D9 -1.95689 0.00017 0.00314 0.00092 0.00406 -1.95284 D10 -1.94708 -0.00007 -0.00336 -0.00012 -0.00349 -1.95057 D11 0.00030 0.00009 -0.00031 0.00012 -0.00019 0.00011 D12 1.95691 -0.00017 -0.00315 -0.00092 -0.00407 1.95285 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.017900 0.001800 NO RMS Displacement 0.004167 0.001200 NO Predicted change in Energy=-2.816158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.749491 0.494196 0.000063 2 13 0 -1.715733 0.441804 -0.000092 3 17 0 -2.760813 2.255960 -0.000067 4 17 0 2.796146 -1.319154 0.000056 5 35 0 0.017321 0.467902 -1.787053 6 35 0 0.017199 0.467837 1.787025 7 17 0 2.741966 2.337664 0.000097 8 17 0 -2.710379 -1.400289 -0.000144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465621 0.000000 3 Cl 4.842175 2.093646 0.000000 4 Cl 2.093735 4.843349 6.607664 0.000000 5 Br 2.488953 2.489456 3.756129 3.756221 0.000000 6 Br 2.488929 2.489481 3.756119 3.756214 3.574078 7 Cl 2.093652 4.844107 5.503386 3.657219 3.756808 8 Cl 4.845567 2.093472 3.656596 5.507123 3.758129 6 7 8 6 Br 0.000000 7 Cl 3.756823 0.000000 8 Cl 3.758131 6.610625 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 -1.732707 -0.000244 -0.000077 2 13 0 1.732914 -0.000093 0.000077 3 17 0 2.750368 1.829699 0.000053 4 17 0 -2.751749 -1.829254 -0.000070 5 35 0 -0.000337 -0.000274 1.787039 6 35 0 -0.000214 -0.000336 -1.787039 7 17 0 -2.753017 1.827965 -0.000112 8 17 0 2.755374 -1.826894 0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201031 0.2991296 0.2928181 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 750.0289115633 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-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 0.000000 0.000000 0.000567 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40630756 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000189066 -0.000027263 -0.000001180 2 13 -0.000099063 0.000089954 0.000001184 3 17 0.000036634 -0.000029402 -0.000000281 4 17 -0.000050906 0.000056427 0.000000106 5 35 -0.000044954 -0.000021369 0.000045395 6 35 -0.000045907 -0.000021285 -0.000045403 7 17 -0.000054989 -0.000043375 0.000000336 8 17 0.000070118 -0.000003687 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189066 RMS 0.000058229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076005 RMS 0.000041467 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= -3.41D-06 DEPred=-2.82D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.1342D+00 3.2323D-02 Trust test= 1.21D+00 RLast= 1.08D-02 DXMaxT set to 6.74D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00222 0.05027 0.08267 0.09369 0.09700 Eigenvalues --- 0.09838 0.12975 0.13905 0.13914 0.13915 Eigenvalues --- 0.13917 0.15688 0.17352 0.18806 0.20600 Eigenvalues --- 0.20733 0.20747 0.22964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.54412426D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05090 -1.47326 0.60838 -0.18603 Iteration 1 RMS(Cart)= 0.00085502 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95658 -0.00007 -0.00056 0.00000 -0.00056 3.95602 R2 4.70344 0.00003 0.00030 0.00027 0.00057 4.70401 R3 4.70339 0.00003 0.00032 0.00027 0.00059 4.70398 R4 3.95643 -0.00006 -0.00052 0.00004 -0.00047 3.95596 R5 3.95642 -0.00004 -0.00025 -0.00008 -0.00034 3.95608 R6 4.70439 -0.00003 -0.00089 0.00036 -0.00053 4.70386 R7 4.70444 -0.00003 -0.00090 0.00035 -0.00055 4.70389 R8 3.95609 -0.00003 -0.00011 0.00000 -0.00011 3.95598 A1 1.91638 0.00000 0.00003 0.00003 0.00006 1.91645 A2 1.91639 0.00000 0.00003 0.00003 0.00006 1.91645 A3 2.12424 0.00004 0.00055 0.00010 0.00065 2.12489 A4 1.60183 -0.00007 -0.00071 -0.00003 -0.00074 1.60109 A5 1.91688 0.00000 -0.00012 -0.00008 -0.00020 1.91668 A6 1.91691 0.00000 -0.00013 -0.00008 -0.00021 1.91670 A7 1.91604 0.00002 0.00033 0.00008 0.00042 1.91646 A8 1.91601 0.00002 0.00034 0.00009 0.00043 1.91645 A9 2.12386 0.00008 0.00091 0.00009 0.00100 2.12486 A10 1.60139 -0.00005 -0.00018 -0.00007 -0.00025 1.60114 A11 1.91767 -0.00005 -0.00086 -0.00012 -0.00099 1.91669 A12 1.91766 -0.00005 -0.00086 -0.00012 -0.00098 1.91668 A13 1.53999 0.00006 0.00045 0.00005 0.00050 1.54048 A14 1.53999 0.00006 0.00045 0.00005 0.00050 1.54048 D1 1.95142 -0.00001 -0.00001 -0.00018 -0.00019 1.95122 D2 0.00011 0.00001 0.00024 -0.00021 0.00003 0.00013 D3 -1.95184 0.00004 0.00068 -0.00009 0.00059 -1.95125 D4 -1.95141 0.00001 0.00001 0.00018 0.00019 -1.95122 D5 -0.00011 -0.00001 -0.00024 0.00021 -0.00003 -0.00013 D6 1.95182 -0.00004 -0.00067 0.00010 -0.00058 1.95124 D7 1.95055 -0.00001 0.00013 0.00029 0.00041 1.95097 D8 -0.00011 -0.00001 -0.00024 0.00021 -0.00003 -0.00013 D9 -1.95284 0.00007 0.00092 0.00039 0.00131 -1.95153 D10 -1.95057 0.00001 -0.00013 -0.00029 -0.00040 -1.95098 D11 0.00011 0.00001 0.00024 -0.00021 0.00003 0.00013 D12 1.95285 -0.00007 -0.00092 -0.00039 -0.00131 1.95154 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003606 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.072926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.749990 0.493868 0.000055 2 13 0 -1.716152 0.442595 -0.000084 3 17 0 -2.761582 2.256343 -0.000075 4 17 0 2.795727 -1.319667 0.000052 5 35 0 0.016939 0.468094 -1.786631 6 35 0 0.016816 0.468032 1.786603 7 17 0 2.741932 2.337339 0.000106 8 17 0 -2.708471 -1.400685 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466521 0.000000 3 Cl 4.843615 2.093468 0.000000 4 Cl 2.093436 4.843822 6.608444 0.000000 5 Br 2.489253 2.489178 3.756301 3.756327 0.000000 6 Br 2.489240 2.489191 3.756297 3.756325 3.573234 7 Cl 2.093403 4.844024 5.504110 3.657402 3.756607 8 Cl 4.844297 2.093413 3.657413 5.504794 3.756560 6 7 8 6 Br 0.000000 7 Cl 3.756613 0.000000 8 Cl 3.756561 6.609064 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 -1.733287 0.000021 -0.000069 2 13 0 1.733234 0.000038 0.000069 3 17 0 2.751715 1.829055 0.000060 4 17 0 -2.752076 -1.828788 -0.000067 5 35 0 -0.000043 -0.000108 1.786617 6 35 0 0.000081 -0.000168 -1.786617 7 17 0 -2.752395 1.828614 -0.000120 8 17 0 2.752718 -1.828358 0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201619 0.2991467 0.2928967 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 750.0544281061 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-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 0.000000 0.000000 0.000188 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40630796 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000018279 -0.000015136 -0.000000579 2 13 -0.000032647 0.000018987 0.000000647 3 17 0.000002451 0.000000048 -0.000000135 4 17 0.000001824 -0.000007186 0.000000068 5 35 0.000004983 0.000000771 -0.000008190 6 35 0.000004469 0.000000796 0.000008125 7 17 -0.000002012 0.000014126 0.000000157 8 17 0.000002652 -0.000012405 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032647 RMS 0.000010398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014121 RMS 0.000007734 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= -3.99D-07 DEPred=-1.07D-07 R= 3.72D+00 Trust test= 3.72D+00 RLast= 3.37D-03 DXMaxT set to 6.74D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.04644 0.07685 0.08268 0.09701 Eigenvalues --- 0.09995 0.11720 0.13225 0.13904 0.13904 Eigenvalues --- 0.13905 0.13906 0.17349 0.19657 0.20380 Eigenvalues --- 0.20684 0.20767 0.21457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.44396784D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.76188 -1.45037 0.95473 -0.37611 0.10986 Iteration 1 RMS(Cart)= 0.00026220 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95602 0.00001 0.00004 0.00000 0.00004 3.95606 R2 4.70401 0.00001 0.00024 -0.00007 0.00017 4.70417 R3 4.70398 0.00001 0.00025 -0.00007 0.00018 4.70416 R4 3.95596 0.00001 0.00007 0.00000 0.00008 3.95604 R5 3.95608 0.00000 0.00000 -0.00002 -0.00003 3.95605 R6 4.70386 0.00001 0.00017 0.00004 0.00021 4.70408 R7 4.70389 0.00001 0.00016 0.00004 0.00020 4.70409 R8 3.95598 0.00001 0.00008 0.00001 0.00009 3.95606 A1 1.91645 0.00000 0.00004 0.00001 0.00005 1.91650 A2 1.91645 0.00000 0.00004 0.00001 0.00005 1.91650 A3 2.12489 0.00001 0.00014 0.00002 0.00016 2.12505 A4 1.60109 -0.00001 -0.00013 0.00001 -0.00012 1.60097 A5 1.91668 -0.00001 -0.00007 -0.00003 -0.00010 1.91658 A6 1.91670 -0.00001 -0.00008 -0.00003 -0.00011 1.91659 A7 1.91646 0.00000 0.00009 0.00000 0.00008 1.91654 A8 1.91645 0.00000 0.00009 0.00000 0.00009 1.91653 A9 2.12486 0.00001 0.00017 0.00002 0.00019 2.12505 A10 1.60114 -0.00001 -0.00010 -0.00003 -0.00013 1.60101 A11 1.91669 0.00000 -0.00016 0.00000 -0.00016 1.91653 A12 1.91668 0.00000 -0.00016 0.00000 -0.00015 1.91653 A13 1.54048 0.00001 0.00011 0.00001 0.00012 1.54061 A14 1.54048 0.00001 0.00011 0.00001 0.00012 1.54061 D1 1.95122 0.00000 -0.00018 0.00004 -0.00014 1.95108 D2 0.00013 0.00000 -0.00018 0.00002 -0.00015 -0.00002 D3 -1.95125 0.00001 -0.00003 0.00006 0.00003 -1.95122 D4 -1.95122 0.00000 0.00018 -0.00004 0.00014 -1.95108 D5 -0.00013 0.00000 0.00018 -0.00002 0.00015 0.00002 D6 1.95124 -0.00001 0.00003 -0.00005 -0.00002 1.95122 D7 1.95097 0.00000 0.00024 -0.00003 0.00021 1.95118 D8 -0.00013 0.00000 0.00018 -0.00002 0.00015 0.00002 D9 -1.95153 0.00001 0.00041 -0.00001 0.00040 -1.95113 D10 -1.95098 0.00000 -0.00023 0.00004 -0.00020 -1.95118 D11 0.00013 0.00000 -0.00018 0.00002 -0.00015 -0.00002 D12 1.95154 -0.00001 -0.00041 0.00001 -0.00040 1.95113 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000779 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-8.421580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4892 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4892 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4892 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0934 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.8044 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8048 -DE/DX = 0.0 ! ! A3 A(4,1,7) 121.7471 -DE/DX = 0.0 ! ! A4 A(5,1,6) 91.7354 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8178 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8185 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.805 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8043 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.7456 -DE/DX = 0.0 ! ! A10 A(5,2,6) 91.7384 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8182 -DE/DX = 0.0 ! ! A12 A(6,2,8) 109.8177 -DE/DX = 0.0 ! ! A13 A(1,5,2) 88.2631 -DE/DX = 0.0 ! ! A14 A(1,6,2) 88.2631 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 111.7968 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0077 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -111.7986 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -111.7965 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.0077 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 111.7979 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.7822 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.0077 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -111.8144 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.7828 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0077 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 111.8148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.749990 0.493868 0.000055 2 13 0 -1.716152 0.442595 -0.000084 3 17 0 -2.761582 2.256343 -0.000075 4 17 0 2.795727 -1.319667 0.000052 5 35 0 0.016939 0.468094 -1.786631 6 35 0 0.016816 0.468032 1.786603 7 17 0 2.741932 2.337339 0.000106 8 17 0 -2.708471 -1.400685 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466521 0.000000 3 Cl 4.843615 2.093468 0.000000 4 Cl 2.093436 4.843822 6.608444 0.000000 5 Br 2.489253 2.489178 3.756301 3.756327 0.000000 6 Br 2.489240 2.489191 3.756297 3.756325 3.573234 7 Cl 2.093403 4.844024 5.504110 3.657402 3.756607 8 Cl 4.844297 2.093413 3.657413 5.504794 3.756560 6 7 8 6 Br 0.000000 7 Cl 3.756613 0.000000 8 Cl 3.756561 6.609064 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 -1.733287 0.000021 -0.000069 2 13 0 1.733234 0.000038 0.000069 3 17 0 2.751715 1.829055 0.000060 4 17 0 -2.752076 -1.828788 -0.000067 5 35 0 -0.000043 -0.000108 1.786617 6 35 0 0.000081 -0.000168 -1.786617 7 17 0 -2.752395 1.828614 -0.000120 8 17 0 2.752718 -1.828358 0.000127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201619 0.2991467 0.2928967 ********************************************************************** 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 -- -101.53735-101.53734-101.53733-101.53732 -56.15905 Alpha occ. eigenvalues -- -56.15904 -9.47114 -9.47112 -9.47109 -9.47108 Alpha occ. eigenvalues -- -7.23077 -7.23076 -7.23075 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24814 -4.24813 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79924 -2.79923 Alpha occ. eigenvalues -- -0.85445 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82362 -0.49396 -0.48453 -0.43061 -0.42576 Alpha occ. eigenvalues -- -0.41813 -0.40559 -0.40316 -0.38054 -0.37063 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06864 -0.06245 -0.03016 0.01476 0.01665 Alpha virt. eigenvalues -- 0.02760 0.02919 0.04715 0.08945 0.11971 Alpha virt. eigenvalues -- 0.13536 0.14951 0.16250 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32013 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43427 0.43574 0.45078 0.45511 0.46127 Alpha virt. eigenvalues -- 0.48469 0.50125 0.50689 0.53933 0.55142 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59707 0.60595 0.61073 Alpha virt. eigenvalues -- 0.61899 0.62565 0.62890 0.64006 0.67434 Alpha virt. eigenvalues -- 0.68136 0.68427 0.79572 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85304 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86537 0.89332 0.90277 0.91716 0.92676 Alpha virt. eigenvalues -- 0.94963 0.95381 0.98989 1.01987 1.20467 Alpha virt. eigenvalues -- 1.21261 1.27170 1.27700 19.05644 19.81322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303575 -0.036952 -0.004222 0.412342 0.213354 0.213359 2 Al -0.036952 11.303570 0.412332 -0.004222 0.213371 0.213366 3 Cl -0.004222 0.412332 16.828150 -0.000001 -0.017828 -0.017828 4 Cl 0.412342 -0.004222 -0.000001 16.828106 -0.017826 -0.017826 5 Br 0.213354 0.213371 -0.017828 -0.017826 6.815684 -0.047317 6 Br 0.213359 0.213366 -0.017828 -0.017826 -0.047317 6.815684 7 Cl 0.412354 -0.004223 0.000048 -0.017312 -0.017813 -0.017812 8 Cl -0.004222 0.412354 -0.017312 0.000047 -0.017814 -0.017814 7 8 1 Al 0.412354 -0.004222 2 Al -0.004223 0.412354 3 Cl 0.000048 -0.017312 4 Cl -0.017312 0.000047 5 Br -0.017813 -0.017814 6 Br -0.017812 -0.017814 7 Cl 16.828025 -0.000001 8 Cl -0.000001 16.828045 Mulliken charges: 1 1 Al 0.490412 2 Al 0.490405 3 Cl -0.183338 4 Cl -0.183308 5 Br -0.123811 6 Br -0.123811 7 Cl -0.183265 8 Cl -0.183283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490412 2 Al 0.490405 3 Cl -0.183338 4 Cl -0.183308 5 Br -0.123811 6 Br -0.123811 7 Cl -0.183265 8 Cl -0.183283 Electronic spatial extent (au): = 3338.3465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0003 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7103 YY= -114.1682 ZZ= -104.1823 XY= -0.0031 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3567 YY= -2.8146 ZZ= 7.1713 XY= -0.0031 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0041 YYY= -0.0119 ZZZ= 0.0000 XYY= -0.0018 XXY= -0.0024 XXZ= 0.0000 XZZ= -0.0003 YZZ= -0.0033 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1160 YYYY= -1154.8828 ZZZZ= -708.5406 XXXY= -0.0210 XXXZ= -0.0432 YYYX= -0.0193 YYYZ= 0.0032 ZZZX= -0.0360 ZZZY= 0.0039 XXYY= -710.1388 XXZZ= -580.2968 YYZZ= -317.4506 XXYZ= 0.0021 YYXZ= -0.0139 ZZXY= -0.0021 N-N= 7.500544281061D+02 E-N=-7.084784427757D+03 KE= 2.329846635199D+03 1\1\GINC-CX1-7-34-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\msm11 - al2c l4br2 molecule 2 first optimisation\\0,1\Al,1.7499904213,0.4938680354, 0.0000546335\Al,-1.7161515223,0.4425951772,-0.0000835212\Cl,-2.7615824 891,2.256342854,-0.0000746985\Cl,2.7957265691,-1.3196673363,0.00005237 96\Br,0.0169386562,0.4680942276,-1.786631393\Br,0.0168155167,0.4680320 621,1.7866030083\Cl,2.741931961,2.3373394445,0.000105903\Cl,-2.7084714 029,-1.4006847644,-0.0001414016\\Version=ES64L-G09RevD.01\State=1-A\HF =-2352.406308\RMSD=9.227e-09\RMSF=1.040e-05\Dipole=0.0002593,-0.000114 9,-0.0000007\Quadrupole=-3.2389417,-2.0927572,5.331699,-0.0146527,-0.0 002201,-0.0001249\PG=C01 [X(Al2Br2Cl4)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 5 minutes 48.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:15:40 2013.