Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80273/Gau-20096.inp" -scrdir="/home/scan-user-1/run/80273/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20097. 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.5424777.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 4 first optimisation ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.79007 0.46502 0.00028 Al -1.74044 0.427 -0.00038 Cl 0.00015 0.39791 -1.63741 Cl -2.63747 2.40099 0.00033 Br 2.71387 2.50566 -0.00027 Cl 2.93668 -1.37526 0.00014 Br -0.00057 0.39782 1.63736 Cl -2.92295 -1.47544 -0.00014 Add virtual bond connecting atoms Br7 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl3 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl3 and Al1 Dist= 4.59D+00. Add virtual bond connecting atoms Br7 and Al1 Dist= 4.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.427 estimate D2E/DX2 ! ! R2 R(1,5) 2.24 estimate D2E/DX2 ! ! R3 R(1,6) 2.1683 estimate D2E/DX2 ! ! R4 R(1,7) 2.4271 estimate D2E/DX2 ! ! R5 R(2,3) 2.3896 estimate D2E/DX2 ! ! R6 R(2,4) 2.1683 estimate D2E/DX2 ! ! R7 R(2,7) 2.3896 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.219 estimate D2E/DX2 ! ! A2 A(3,1,6) 111.4994 estimate D2E/DX2 ! ! A3 A(3,1,7) 84.8517 estimate D2E/DX2 ! ! A4 A(5,1,6) 123.7182 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.2475 estimate D2E/DX2 ! ! A6 A(6,1,7) 111.5111 estimate D2E/DX2 ! ! A7 A(3,2,4) 108.219 estimate D2E/DX2 ! ! A8 A(3,2,7) 86.5038 estimate D2E/DX2 ! ! A9 A(3,2,8) 111.9786 estimate D2E/DX2 ! ! A10 A(4,2,7) 108.1866 estimate D2E/DX2 ! ! A11 A(4,2,8) 123.6976 estimate D2E/DX2 ! ! A12 A(7,2,8) 111.9581 estimate D2E/DX2 ! ! A13 A(1,3,2) 94.278 estimate D2E/DX2 ! ! A14 A(1,7,2) 94.2757 estimate D2E/DX2 ! ! D1 D(5,1,3,2) -106.3403 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 113.382 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 2.2689 estimate D2E/DX2 ! ! D4 D(3,1,7,2) -2.269 estimate D2E/DX2 ! ! D5 D(5,1,7,2) 106.3106 estimate D2E/DX2 ! ! D6 D(6,1,7,2) -113.3701 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 105.7047 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -2.2996 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -114.5916 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 2.2994 estimate D2E/DX2 ! ! D11 D(4,2,7,1) -105.7376 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 114.6117 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 1.790070 0.465024 0.000275 2 13 0 -1.740438 0.426995 -0.000384 3 17 0 0.000147 0.397913 -1.637410 4 17 0 -2.637470 2.400994 0.000334 5 35 0 2.713868 2.505660 -0.000273 6 17 0 2.936680 -1.375259 0.000137 7 35 0 -0.000565 0.397820 1.637355 8 17 0 -2.922952 -1.475441 -0.000145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.530713 0.000000 3 Cl 2.427003 2.389631 0.000000 4 Cl 4.832297 2.168257 3.694802 0.000000 5 Br 2.240000 4.915454 3.806192 5.352362 0.000000 6 Cl 2.168260 5.012340 3.801174 6.732847 3.887309 7 Br 2.427122 2.389602 3.274765 3.694024 3.806963 8 Cl 5.096860 2.240000 3.838567 3.886933 6.900935 6 7 8 6 Cl 0.000000 7 Br 3.801539 0.000000 8 Cl 5.860488 3.838079 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 1.393032 0.544821 0.175339 2 13 0 -2.052865 -0.223732 0.207870 3 17 0 -0.336229 0.141078 1.829725 4 17 0 -2.476830 -2.348914 0.135815 5 35 0 2.756993 -1.229797 0.086229 6 17 0 2.090412 2.596873 0.239315 7 35 0 -0.394253 0.262272 -1.442283 8 17 0 -3.637240 1.357388 0.293979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513907 0.2658316 0.2256846 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 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 763.6171185487 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 682 LenP2D= 4031. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.64D-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) = -2352.39453913 A.U. after 12 cycles NFock= 12 Conv=0.73D-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 -- -101.58076-101.54056-101.53704-101.53484 -56.17760 Alpha occ. eigenvalues -- -56.17176 -9.51455 -9.47297 -9.46947 -9.46619 Alpha occ. eigenvalues -- -7.27318 -7.27133 -7.26844 -7.23298 -7.22950 Alpha occ. eigenvalues -- -7.22793 -7.22767 -7.22650 -7.22439 -7.22419 Alpha occ. eigenvalues -- -7.22110 -7.22091 -4.26129 -4.25934 -2.81601 Alpha occ. eigenvalues -- -2.81463 -2.81357 -2.81246 -2.81237 -2.81056 Alpha occ. eigenvalues -- -0.88332 -0.84733 -0.83211 -0.82817 -0.81877 Alpha occ. eigenvalues -- -0.79104 -0.50582 -0.48771 -0.44508 -0.42651 Alpha occ. eigenvalues -- -0.41999 -0.40510 -0.39513 -0.38352 -0.38094 Alpha occ. eigenvalues -- -0.37191 -0.35309 -0.35085 -0.34760 -0.34420 Alpha occ. eigenvalues -- -0.33891 -0.33438 -0.33049 -0.32657 Alpha virt. eigenvalues -- -0.08768 -0.06790 -0.04757 -0.00242 0.01426 Alpha virt. eigenvalues -- 0.02050 0.03346 0.03600 0.08192 0.12086 Alpha virt. eigenvalues -- 0.12784 0.14627 0.14983 0.17394 0.17551 Alpha virt. eigenvalues -- 0.19066 0.31357 0.32828 0.33959 0.34047 Alpha virt. eigenvalues -- 0.34545 0.35188 0.36397 0.39330 0.41180 Alpha virt. eigenvalues -- 0.42272 0.44133 0.45348 0.46904 0.47269 Alpha virt. eigenvalues -- 0.49463 0.50084 0.51123 0.52852 0.53040 Alpha virt. eigenvalues -- 0.54705 0.55632 0.58026 0.58835 0.59713 Alpha virt. eigenvalues -- 0.60185 0.60905 0.63176 0.64063 0.65339 Alpha virt. eigenvalues -- 0.67065 0.68627 0.73887 0.82181 0.83277 Alpha virt. eigenvalues -- 0.84284 0.85411 0.85544 0.85673 0.85859 Alpha virt. eigenvalues -- 0.86158 0.86759 0.90341 0.90775 0.91958 Alpha virt. eigenvalues -- 0.93835 0.94392 0.97129 1.01721 1.05928 Alpha virt. eigenvalues -- 1.16813 1.19962 1.21393 19.28128 19.68619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.270132 -0.031955 0.170950 -0.003317 0.450321 0.388741 2 Al -0.031955 11.234435 0.183406 0.389938 -0.001155 -0.003670 3 Cl 0.170950 0.183406 17.027319 -0.015843 -0.016278 -0.012183 4 Cl -0.003317 0.389938 -0.015843 16.885223 0.000030 -0.000001 5 Br 0.450321 -0.001155 -0.016278 0.000030 6.723587 -0.014891 6 Cl 0.388741 -0.003670 -0.012183 -0.000001 -0.014891 16.878879 7 Br 0.221669 0.232026 -0.064491 -0.020195 -0.021900 -0.015521 8 Cl -0.003184 0.369235 -0.011449 -0.011469 -0.000001 0.000015 7 8 1 Al 0.221669 -0.003184 2 Al 0.232026 0.369235 3 Cl -0.064491 -0.011449 4 Cl -0.020195 -0.011469 5 Br -0.021900 -0.000001 6 Cl -0.015521 0.000015 7 Br 6.759373 -0.014558 8 Cl -0.014558 16.932513 Mulliken charges: 1 1 Al 0.536643 2 Al 0.627740 3 Cl -0.261432 4 Cl -0.224365 5 Br -0.119714 6 Cl -0.221370 7 Br -0.076403 8 Cl -0.261101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.536643 2 Al 0.627740 3 Cl -0.261432 4 Cl -0.224365 5 Br -0.119714 6 Cl -0.221370 7 Br -0.076403 8 Cl -0.261101 Electronic spatial extent (au): = 3360.3983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7208 Y= -0.0737 Z= -0.4911 Tot= 0.8753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.4893 YY= -116.0713 ZZ= -104.4704 XY= -0.3910 XZ= 0.4998 YZ= -0.5248 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8123 YY= -3.3943 ZZ= 8.2066 XY= -0.3910 XZ= 0.4998 YZ= -0.5248 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 104.0797 YYY= -39.2307 ZZZ= -48.5138 XYY= 32.6446 XXY= -18.6066 XXZ= -18.9367 XZZ= 27.4208 YZZ= -11.4183 YYZ= -18.2184 XYZ= 0.2968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3295.2568 YYYY= -1403.1260 ZZZZ= -594.2945 XXXY= -117.0447 XXXZ= 36.0622 YYYX= -154.5982 YYYZ= -16.8759 ZZZX= 28.3804 ZZZY= -17.6939 XXYY= -797.1077 XXZZ= -606.2256 YYZZ= -336.0243 XXYZ= -8.9038 YYXZ= 9.4883 ZZXY= -35.7641 N-N= 7.636171185487D+02 E-N=-7.110950574562D+03 KE= 2.329477168029D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 682 LenP2D= 4031. 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 -0.001669691 -0.023214411 -0.013966516 2 13 -0.019680611 -0.008148214 -0.016337911 3 17 0.000309845 -0.001690319 0.008236995 4 17 0.006449775 -0.020807928 -0.000717373 5 35 0.005296652 0.006720213 -0.000793459 6 17 -0.012034945 0.018875347 -0.000521262 7 35 0.002205840 -0.003311323 0.024586244 8 17 0.019123135 0.031576634 -0.000486719 ------------------------------------------------------------------- Cartesian Forces: Max 0.031576634 RMS 0.013786856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036912422 RMS 0.010278472 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 --- 0.00271 0.08811 0.09379 0.11123 0.11649 Eigenvalues --- 0.12156 0.12342 0.12400 0.12511 0.12548 Eigenvalues --- 0.12863 0.16498 0.17088 0.17804 0.18108 Eigenvalues --- 0.20746 0.20746 0.25000 RFO step: Lambda=-1.89359636D-02 EMin= 2.70797332D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.06594343 RMS(Int)= 0.00109273 Iteration 2 RMS(Cart)= 0.00165789 RMS(Int)= 0.00042368 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00042368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58637 -0.01106 0.00000 -0.07087 -0.07118 4.51519 R2 4.23299 0.00831 0.00000 0.05445 0.05445 4.28744 R3 4.09742 -0.02239 0.00000 -0.09264 -0.09264 4.00478 R4 4.58660 0.00967 0.00000 0.07864 0.07900 4.66559 R5 4.51575 -0.01079 0.00000 -0.06571 -0.06607 4.44967 R6 4.09741 -0.02161 0.00000 -0.08944 -0.08944 4.00797 R7 4.51569 0.01291 0.00000 0.09995 0.10025 4.61594 R8 4.23299 -0.03691 0.00000 -0.18219 -0.18219 4.05080 A1 1.90623 -0.00001 0.00000 0.00151 0.00096 1.90719 A2 1.94603 -0.00438 0.00000 -0.01814 -0.01832 1.92772 A3 1.48094 0.01110 0.00000 0.04388 0.04387 1.52481 A4 2.15929 -0.00171 0.00000 -0.01485 -0.01503 2.14426 A5 1.90673 0.00236 0.00000 0.01659 0.01641 1.92314 A6 1.94624 -0.00306 0.00000 -0.00881 -0.00875 1.93749 A7 1.88878 0.00066 0.00000 0.00480 0.00433 1.89311 A8 1.50978 0.01070 0.00000 0.03963 0.03939 1.54917 A9 1.95440 -0.00394 0.00000 -0.01537 -0.01551 1.93888 A10 1.88821 0.00276 0.00000 0.01804 0.01786 1.90607 A11 2.15893 -0.00300 0.00000 -0.02033 -0.02048 2.13846 A12 1.95404 -0.00262 0.00000 -0.00641 -0.00635 1.94769 A13 1.64546 -0.00570 0.00000 -0.00452 -0.00587 1.63959 A14 1.64542 -0.01622 0.00000 -0.07912 -0.07755 1.56787 D1 -1.85599 -0.00463 0.00000 -0.02996 -0.02997 -1.88595 D2 1.97889 0.00238 0.00000 0.00897 0.00879 1.98768 D3 0.03960 0.00161 0.00000 0.00246 0.00269 0.04229 D4 -0.03960 -0.00137 0.00000 -0.00078 -0.00107 -0.04067 D5 1.85547 0.00242 0.00000 0.01602 0.01641 1.87188 D6 -1.97868 -0.00079 0.00000 0.00222 0.00217 -1.97652 D7 1.84489 0.00481 0.00000 0.02979 0.02984 1.87473 D8 -0.04013 -0.00162 0.00000 -0.00235 -0.00258 -0.04271 D9 -2.00000 -0.00278 0.00000 -0.01018 -0.01001 -2.01002 D10 0.04013 0.00140 0.00000 0.00082 0.00110 0.04124 D11 -1.84547 -0.00289 0.00000 -0.01791 -0.01825 -1.86372 D12 2.00035 0.00127 0.00000 -0.00018 -0.00012 2.00023 Item Value Threshold Converged? Maximum Force 0.036912 0.000450 NO RMS Force 0.010278 0.000300 NO Maximum Displacement 0.195850 0.001800 NO RMS Displacement 0.066141 0.001200 NO Predicted change in Energy=-1.032503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.751474 0.457161 0.004638 2 13 0 -1.716330 0.422507 0.001138 3 17 0 -0.004039 0.392806 -1.614916 4 17 0 -2.637223 2.332813 -0.030819 5 35 0 2.731704 2.502925 -0.034323 6 17 0 2.858936 -1.349324 -0.031635 7 35 0 -0.002248 0.385609 1.740994 8 17 0 -2.842933 -1.400791 -0.035187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467978 0.000000 3 Cl 2.389335 2.354666 0.000000 4 Cl 4.772839 2.120928 3.634096 0.000000 5 Br 2.268814 4.910641 3.799363 5.371623 0.000000 6 Cl 2.119240 4.906477 3.706537 6.615580 3.854350 7 Br 2.468925 2.442650 3.355919 3.724784 3.887065 8 Cl 4.956022 2.143589 3.711046 3.739270 6.805555 6 7 8 6 Cl 0.000000 7 Br 3.786632 0.000000 8 Cl 5.702103 3.796780 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 1.349989 0.545489 0.182552 2 13 0 -2.029851 -0.230516 0.219543 3 17 0 -0.335300 0.108471 1.818931 4 17 0 -2.480400 -2.301760 0.146810 5 35 0 2.779619 -1.213884 0.091559 6 17 0 2.007626 2.555713 0.315561 7 35 0 -0.411107 0.301792 -1.530557 8 17 0 -3.548380 1.274552 0.373858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5520914 0.2665807 0.2311048 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 776.3014469426 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 686 LenP2D= 4069. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.88D-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= 0.999961 -0.008289 -0.001178 -0.002876 Ang= -1.01 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) = -2352.40750214 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4069. 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 -0.005066466 -0.007016517 -0.008322458 2 13 -0.005409208 -0.003314108 -0.009298952 3 17 0.001481330 -0.001019934 0.008012680 4 17 0.002552389 -0.008523509 -0.000016034 5 35 0.001246622 0.000307047 -0.000240103 6 17 -0.004872079 0.007676521 -0.000050226 7 35 0.001676298 -0.001545394 0.009769327 8 17 0.008391114 0.013435895 0.000145767 ------------------------------------------------------------------- Cartesian Forces: Max 0.013435895 RMS 0.005963248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015839492 RMS 0.004699900 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= -1.30D-02 DEPred=-1.03D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1252D-01 Trust test= 1.26D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.08833 0.08935 0.09674 0.10658 Eigenvalues --- 0.12025 0.12638 0.12833 0.12919 0.13129 Eigenvalues --- 0.13365 0.15178 0.16390 0.17281 0.17842 Eigenvalues --- 0.20045 0.20746 0.24511 RFO step: Lambda=-1.00615666D-03 EMin= 2.69869419D-03 Quartic linear search produced a step of 0.68147. Iteration 1 RMS(Cart)= 0.05718817 RMS(Int)= 0.00085985 Iteration 2 RMS(Cart)= 0.00089437 RMS(Int)= 0.00053229 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00053229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51519 -0.00914 -0.04851 -0.06519 -0.11402 4.40117 R2 4.28744 0.00082 0.03711 -0.03634 0.00077 4.28821 R3 4.00478 -0.00909 -0.06313 -0.00026 -0.06339 3.94139 R4 4.66559 0.00263 0.05383 -0.03356 0.02074 4.68634 R5 4.44967 -0.00737 -0.04503 -0.03895 -0.08446 4.36522 R6 4.00797 -0.00879 -0.06095 -0.00033 -0.06128 3.94669 R7 4.61594 0.00495 0.06831 -0.01604 0.05255 4.66849 R8 4.05080 -0.01584 -0.12416 -0.00653 -0.13069 3.92011 A1 1.90719 0.00013 0.00065 0.00302 0.00291 1.91010 A2 1.92772 -0.00223 -0.01248 -0.00265 -0.01536 1.91236 A3 1.52481 0.00575 0.02990 0.01179 0.04181 1.56663 A4 2.14426 -0.00082 -0.01024 -0.00234 -0.01280 2.13146 A5 1.92314 0.00085 0.01118 -0.00189 0.00893 1.93207 A6 1.93749 -0.00170 -0.00596 -0.00348 -0.00942 1.92806 A7 1.89311 0.00073 0.00295 0.00758 0.00996 1.90307 A8 1.54917 0.00502 0.02684 0.00292 0.02924 1.57840 A9 1.93888 -0.00208 -0.01057 -0.00391 -0.01451 1.92437 A10 1.90607 0.00118 0.01217 0.00111 0.01297 1.91904 A11 2.13846 -0.00122 -0.01395 0.00035 -0.01374 2.12472 A12 1.94769 -0.00176 -0.00433 -0.00701 -0.01122 1.93647 A13 1.63959 -0.00287 -0.00400 -0.00122 -0.00680 1.63279 A14 1.56787 -0.00798 -0.05285 -0.01366 -0.06456 1.50331 D1 -1.88595 -0.00201 -0.02042 -0.00024 -0.02076 -1.90671 D2 1.98768 0.00111 0.00599 0.00271 0.00850 1.99618 D3 0.04229 0.00095 0.00183 0.00219 0.00443 0.04672 D4 -0.04067 -0.00081 -0.00073 -0.00190 -0.00303 -0.04370 D5 1.87188 0.00155 0.01118 0.00558 0.01730 1.88918 D6 -1.97652 -0.00052 0.00148 -0.00335 -0.00195 -1.97846 D7 1.87473 0.00212 0.02033 0.00085 0.02132 1.89605 D8 -0.04271 -0.00095 -0.00176 -0.00208 -0.00419 -0.04690 D9 -2.01002 -0.00082 -0.00682 0.00484 -0.00178 -2.01179 D10 0.04124 0.00082 0.00075 0.00171 0.00283 0.04406 D11 -1.86372 -0.00189 -0.01244 -0.00751 -0.02037 -1.88409 D12 2.00023 0.00042 -0.00008 -0.00227 -0.00239 1.99784 Item Value Threshold Converged? Maximum Force 0.015839 0.000450 NO RMS Force 0.004700 0.000300 NO Maximum Displacement 0.163789 0.001800 NO RMS Displacement 0.057255 0.001200 NO Predicted change in Energy=-3.635759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.700736 0.454908 0.004001 2 13 0 -1.679481 0.424627 -0.002309 3 17 0 0.000977 0.390404 -1.586880 4 17 0 -2.624551 2.286409 -0.051641 5 35 0 2.716142 2.483340 -0.057472 6 17 0 2.780901 -1.328315 -0.055025 7 35 0 0.000875 0.379884 1.808097 8 17 0 -2.756260 -1.347550 -0.058880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.380359 0.000000 3 Cl 2.329001 2.309974 0.000000 4 Cl 4.697404 2.088498 3.584019 0.000000 5 Br 2.269222 4.854158 3.753877 5.344326 0.000000 6 Cl 2.085695 4.792765 3.609509 6.502703 3.812206 7 Br 2.479903 2.470459 3.394993 3.739830 3.908651 8 Cl 4.808079 2.074431 3.599670 3.636353 6.680038 6 7 8 6 Cl 0.000000 7 Br 3.757354 0.000000 8 Cl 5.537196 3.751190 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 1.301214 0.533729 0.191385 2 13 0 -1.990142 -0.235801 0.231773 3 17 0 -0.322882 0.082594 1.798568 4 17 0 -2.469825 -2.266843 0.150548 5 35 0 2.765907 -1.196597 0.091334 6 17 0 1.933518 2.512907 0.373509 7 35 0 -0.416442 0.332102 -1.585951 8 17 0 -3.451118 1.223359 0.430935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554595 0.2716371 0.2386789 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 790.2037232356 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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= 0.999975 -0.006853 -0.001008 -0.001441 Ang= -0.81 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) = -2352.41073189 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 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 -0.005046383 0.001061422 -0.002889916 2 13 0.004685924 0.004291041 -0.002472581 3 17 0.001316737 -0.000318564 0.001958940 4 17 -0.001126964 0.001604356 0.000134217 5 35 0.001096749 0.001225234 0.000071301 6 17 0.001327440 -0.002095585 0.000020115 7 35 0.000745737 -0.000329292 0.003229274 8 17 -0.002999240 -0.005438613 -0.000051350 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438613 RMS 0.002495797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006205585 RMS 0.001519074 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.23D-03 DEPred=-3.64D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 8.4853D-01 7.2315D-01 Trust test= 8.88D-01 RLast= 2.41D-01 DXMaxT set to 7.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.08278 0.08966 0.09688 0.10219 Eigenvalues --- 0.12136 0.12682 0.13433 0.13443 0.13594 Eigenvalues --- 0.13700 0.15801 0.16605 0.17632 0.18857 Eigenvalues --- 0.20733 0.21431 0.24599 RFO step: Lambda=-4.80634949D-04 EMin= 2.69226416D-03 Quartic linear search produced a step of -0.02772. Iteration 1 RMS(Cart)= 0.03677414 RMS(Int)= 0.00045057 Iteration 2 RMS(Cart)= 0.00057707 RMS(Int)= 0.00008801 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.40117 -0.00284 0.00316 -0.03108 -0.02792 4.37325 R2 4.28821 0.00159 -0.00002 0.01387 0.01384 4.30205 R3 3.94139 0.00248 0.00176 0.00569 0.00744 3.94883 R4 4.68634 0.00088 -0.00058 0.01243 0.01187 4.69821 R5 4.36522 -0.00119 0.00234 -0.01499 -0.01267 4.35255 R6 3.94669 0.00194 0.00170 0.00337 0.00507 3.95176 R7 4.66849 0.00184 -0.00146 0.02311 0.02166 4.69015 R8 3.92011 0.00621 0.00362 0.02302 0.02664 3.94675 A1 1.91010 0.00039 -0.00008 0.00343 0.00340 1.91349 A2 1.91236 -0.00039 0.00043 -0.00263 -0.00220 1.91016 A3 1.56663 0.00174 -0.00116 0.01282 0.01150 1.57813 A4 2.13146 -0.00045 0.00035 -0.00540 -0.00505 2.12641 A5 1.93207 0.00002 -0.00025 0.00112 0.00081 1.93289 A6 1.92806 -0.00066 0.00026 -0.00403 -0.00369 1.92438 A7 1.90307 0.00047 -0.00028 0.00457 0.00440 1.90747 A8 1.57840 0.00119 -0.00081 0.00705 0.00605 1.58445 A9 1.92437 -0.00050 0.00040 -0.00324 -0.00288 1.92149 A10 1.91904 -0.00002 -0.00036 0.00146 0.00109 1.92013 A11 2.12472 0.00001 0.00038 -0.00210 -0.00173 2.12299 A12 1.93647 -0.00081 0.00031 -0.00506 -0.00469 1.93178 A13 1.63279 -0.00082 0.00019 -0.00023 -0.00030 1.63249 A14 1.50331 -0.00213 0.00179 -0.01714 -0.01551 1.48780 D1 -1.90671 -0.00048 0.00058 -0.03468 -0.03417 -1.94088 D2 1.99618 0.00016 -0.00024 -0.02794 -0.02826 1.96792 D3 0.04672 0.00026 -0.00012 -0.02815 -0.02839 0.01833 D4 -0.04370 -0.00022 0.00008 0.02664 0.02666 -0.01704 D5 1.88918 0.00090 -0.00048 0.03566 0.03512 1.92429 D6 -1.97846 -0.00040 0.00005 0.02493 0.02498 -1.95348 D7 1.89605 0.00024 -0.00059 0.03321 0.03264 1.92869 D8 -0.04690 -0.00025 0.00012 0.02836 0.02854 -0.01837 D9 -2.01179 0.00023 0.00005 0.03151 0.03163 -1.98017 D10 0.04406 0.00020 -0.00008 -0.02702 -0.02694 0.01712 D11 -1.88409 -0.00076 0.00056 -0.03488 -0.03421 -1.91830 D12 1.99784 0.00002 0.00007 -0.02842 -0.02832 1.96952 Item Value Threshold Converged? Maximum Force 0.006206 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.086591 0.001800 NO RMS Displacement 0.037030 0.001200 NO Predicted change in Energy=-2.444837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.690694 0.459188 0.001011 2 13 0 -1.673394 0.430120 -0.005109 3 17 0 0.004142 0.429184 -1.583377 4 17 0 -2.666224 2.269959 -0.053304 5 35 0 2.761964 2.467005 -0.059995 6 17 0 2.735125 -1.349665 -0.060470 7 35 0 0.002418 0.416854 1.825578 8 17 0 -2.715384 -1.378939 -0.064444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.364219 0.000000 3 Cl 2.314226 2.303272 0.000000 4 Cl 4.718534 2.091181 3.586144 0.000000 5 Br 2.276548 4.881016 3.752198 5.431768 0.000000 6 Cl 2.089633 4.754549 3.597474 6.502022 3.816765 7 Br 2.486185 2.481922 3.408978 3.753110 3.920919 8 Cl 4.774570 2.088530 3.601707 3.649246 6.692732 6 7 8 6 Cl 0.000000 7 Br 3.761045 0.000000 8 Cl 5.450589 3.766099 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 1.286555 0.530533 0.190806 2 13 0 -1.988208 -0.238626 0.238651 3 17 0 -0.316188 0.063811 1.793624 4 17 0 -2.517821 -2.260726 0.178147 5 35 0 2.802065 -1.166224 0.107653 6 17 0 1.876558 2.528150 0.358105 7 35 0 -0.412741 0.282471 -1.606964 8 17 0 -3.425187 1.265035 0.428531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542394 0.2696615 0.2380158 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 790.1598589140 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 4109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.92D-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= 0.999979 0.006298 0.000236 -0.001602 Ang= 0.75 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) = -2352.41104523 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4109. 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 -0.002138976 0.001568067 -0.001065969 2 13 0.001521238 0.001079493 -0.000675127 3 17 0.000576469 -0.000307983 0.000755739 4 17 -0.000493307 0.000604179 0.000099983 5 35 0.000076383 -0.000345884 0.000122154 6 17 0.000693611 -0.001101924 0.000068251 7 35 0.000216648 -0.000217924 0.000643395 8 17 -0.000452065 -0.001278025 0.000051575 ------------------------------------------------------------------- Cartesian Forces: Max 0.002138976 RMS 0.000863892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001332068 RMS 0.000516544 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.13D-04 DEPred=-2.44D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.2162D+00 3.5458D-01 Trust test= 1.28D+00 RLast= 1.18D-01 DXMaxT set to 7.23D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.06724 0.08994 0.09742 0.10138 Eigenvalues --- 0.12151 0.13083 0.13578 0.13643 0.13704 Eigenvalues --- 0.13766 0.15560 0.16456 0.17515 0.18266 Eigenvalues --- 0.20305 0.20766 0.23439 RFO step: Lambda=-3.23103412D-05 EMin= 2.56990120D-03 Quartic linear search produced a step of 0.41929. Iteration 1 RMS(Cart)= 0.02510696 RMS(Int)= 0.00022421 Iteration 2 RMS(Cart)= 0.00024476 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37325 -0.00118 -0.01171 -0.00758 -0.01930 4.35396 R2 4.30205 -0.00027 0.00581 -0.00705 -0.00125 4.30081 R3 3.94883 0.00130 0.00312 0.00375 0.00687 3.95570 R4 4.69821 -0.00003 0.00498 -0.00352 0.00147 4.69968 R5 4.35255 -0.00043 -0.00531 -0.00271 -0.00804 4.34451 R6 3.95176 0.00076 0.00213 0.00099 0.00312 3.95488 R7 4.69015 0.00021 0.00908 -0.00269 0.00640 4.69655 R8 3.94675 0.00133 0.01117 -0.00349 0.00768 3.95443 A1 1.91349 0.00035 0.00142 0.00250 0.00395 1.91744 A2 1.91016 -0.00010 -0.00092 0.00045 -0.00046 1.90970 A3 1.57813 0.00073 0.00482 0.00289 0.00758 1.58571 A4 2.12641 -0.00026 -0.00212 -0.00188 -0.00402 2.12239 A5 1.93289 -0.00003 0.00034 -0.00052 -0.00024 1.93264 A6 1.92438 -0.00040 -0.00155 -0.00198 -0.00347 1.92091 A7 1.90747 0.00037 0.00185 0.00297 0.00489 1.91236 A8 1.58445 0.00052 0.00254 0.00166 0.00403 1.58849 A9 1.92149 -0.00035 -0.00121 -0.00203 -0.00325 1.91824 A10 1.92013 0.00003 0.00046 0.00079 0.00123 1.92136 A11 2.12299 0.00011 -0.00072 0.00044 -0.00029 2.12270 A12 1.93178 -0.00057 -0.00197 -0.00346 -0.00537 1.92641 A13 1.63249 -0.00047 -0.00013 -0.00182 -0.00216 1.63033 A14 1.48780 -0.00078 -0.00650 -0.00253 -0.00915 1.47865 D1 -1.94088 -0.00012 -0.01433 -0.00698 -0.02136 -1.96224 D2 1.96792 0.00002 -0.01185 -0.00698 -0.01889 1.94904 D3 0.01833 0.00019 -0.01190 -0.00604 -0.01801 0.00032 D4 -0.01704 -0.00017 0.01118 0.00561 0.01674 -0.00030 D5 1.92429 0.00050 0.01472 0.00941 0.02409 1.94838 D6 -1.95348 -0.00030 0.01047 0.00427 0.01475 -1.93873 D7 1.92869 0.00010 0.01368 0.00798 0.02169 1.95038 D8 -0.01837 -0.00019 0.01197 0.00605 0.01804 -0.00032 D9 -1.98017 0.00027 0.01326 0.00944 0.02276 -1.95741 D10 0.01712 0.00017 -0.01130 -0.00565 -0.01682 0.00030 D11 -1.91830 -0.00043 -0.01434 -0.00962 -0.02388 -1.94218 D12 1.96952 -0.00008 -0.01187 -0.00773 -0.01958 1.94994 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.066265 0.001800 NO RMS Displacement 0.025184 0.001200 NO Predicted change in Energy=-4.600747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.681939 0.462779 -0.002446 2 13 0 -1.668211 0.434911 -0.007428 3 17 0 0.005732 0.454465 -1.583187 4 17 0 -2.694680 2.258171 -0.052441 5 35 0 2.788261 2.450874 -0.059022 6 17 0 2.703651 -1.363238 -0.061929 7 35 0 0.002966 0.441459 1.832105 8 17 0 -2.680318 -1.395714 -0.065763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.350269 0.000000 3 Cl 2.304014 2.299018 0.000000 4 Cl 4.730827 2.092831 3.590092 0.000000 5 Br 2.275889 4.891514 3.748492 5.486330 0.000000 6 Cl 2.093268 4.727524 3.591244 6.500513 3.815051 7 Br 2.486962 2.485308 3.415318 3.758889 3.920712 8 Cl 4.742077 2.092595 3.597305 3.653937 6.685929 6 7 8 6 Cl 0.000000 7 Br 3.760053 0.000000 8 Cl 5.384069 3.765252 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 1.276655 0.524323 0.191170 2 13 0 -1.985447 -0.237435 0.243348 3 17 0 -0.311862 0.054099 1.792414 4 17 0 -2.554696 -2.250823 0.196860 5 35 0 2.818993 -1.147640 0.117672 6 17 0 1.843437 2.533732 0.342195 7 35 0 -0.409171 0.247033 -1.616061 8 17 0 -3.396260 1.297798 0.421170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546591 0.2691511 0.2381543 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 790.7787745354 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 692 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.81D-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= 0.999988 0.004804 0.000142 -0.000105 Ang= 0.55 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) = -2352.41109512 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4114. 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 -0.000324704 0.000410494 0.000050308 2 13 0.000063899 0.000252836 0.000312435 3 17 0.000060061 -0.000169372 -0.000221465 4 17 -0.000054694 0.000064686 0.000014972 5 35 0.000066737 -0.000084539 0.000052360 6 17 0.000152498 -0.000231538 0.000047460 7 35 -0.000062473 -0.000125624 -0.000273801 8 17 0.000098675 -0.000116943 0.000017731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410494 RMS 0.000175911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274235 RMS 0.000128534 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= -4.99D-05 DEPred=-4.60D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-02 DXNew= 1.2162D+00 2.2520D-01 Trust test= 1.08D+00 RLast= 7.51D-02 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00253 0.06975 0.08999 0.09736 0.10084 Eigenvalues --- 0.12125 0.13062 0.13219 0.13680 0.13759 Eigenvalues --- 0.13799 0.15068 0.16145 0.17367 0.18896 Eigenvalues --- 0.19986 0.20802 0.23335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.51634620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07599 -0.07599 Iteration 1 RMS(Cart)= 0.00326403 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35396 0.00007 -0.00147 0.00110 -0.00037 4.35359 R2 4.30081 -0.00004 -0.00009 0.00000 -0.00009 4.30071 R3 3.95570 0.00027 0.00052 0.00118 0.00170 3.95741 R4 4.69968 -0.00016 0.00011 -0.00163 -0.00152 4.69816 R5 4.34451 0.00017 -0.00061 0.00174 0.00113 4.34565 R6 3.95488 0.00008 0.00024 0.00035 0.00059 3.95546 R7 4.69655 -0.00027 0.00049 -0.00279 -0.00231 4.69424 R8 3.95443 0.00005 0.00058 0.00034 0.00093 3.95536 A1 1.91744 0.00022 0.00030 0.00132 0.00162 1.91907 A2 1.90970 0.00001 -0.00004 0.00027 0.00023 1.90993 A3 1.58571 0.00007 0.00058 0.00005 0.00063 1.58634 A4 2.12239 -0.00011 -0.00031 -0.00065 -0.00095 2.12144 A5 1.93264 0.00003 -0.00002 0.00003 0.00001 1.93265 A6 1.92091 -0.00015 -0.00026 -0.00079 -0.00105 1.91986 A7 1.91236 0.00012 0.00037 0.00076 0.00113 1.91350 A8 1.58849 0.00007 0.00031 0.00019 0.00049 1.58898 A9 1.91824 -0.00018 -0.00025 -0.00107 -0.00132 1.91692 A10 1.92136 0.00007 0.00009 0.00048 0.00057 1.92193 A11 2.12270 0.00012 -0.00002 0.00068 0.00066 2.12336 A12 1.92641 -0.00021 -0.00041 -0.00117 -0.00158 1.92483 A13 1.63033 -0.00015 -0.00016 -0.00091 -0.00109 1.62925 A14 1.47865 0.00001 -0.00070 0.00067 -0.00003 1.47862 D1 -1.96224 0.00001 -0.00162 -0.00014 -0.00177 -1.96400 D2 1.94904 -0.00003 -0.00144 -0.00065 -0.00208 1.94695 D3 0.00032 0.00010 -0.00137 0.00013 -0.00124 -0.00091 D4 -0.00030 -0.00009 0.00127 -0.00012 0.00115 0.00085 D5 1.94838 0.00017 0.00183 0.00133 0.00316 1.95155 D6 -1.93873 -0.00010 0.00112 -0.00031 0.00081 -1.93792 D7 1.95038 0.00002 0.00165 0.00057 0.00222 1.95260 D8 -0.00032 -0.00010 0.00137 -0.00013 0.00124 0.00091 D9 -1.95741 0.00013 0.00173 0.00123 0.00296 -1.95444 D10 0.00030 0.00009 -0.00128 0.00012 -0.00115 -0.00085 D11 -1.94218 -0.00007 -0.00181 -0.00084 -0.00266 -1.94483 D12 1.94994 -0.00011 -0.00149 -0.00115 -0.00264 1.94730 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009616 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-2.116958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.680758 0.463457 -0.003476 2 13 0 -1.667978 0.436071 -0.007534 3 17 0 0.005357 0.456763 -1.584797 4 17 0 -2.698569 2.257387 -0.051522 5 35 0 2.791973 2.448831 -0.057668 6 17 0 2.700353 -1.364837 -0.061018 7 35 0 0.002676 0.443857 1.830818 8 17 0 -2.675230 -1.397821 -0.064914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348850 0.000000 3 Cl 2.303820 2.299617 0.000000 4 Cl 4.732757 2.093142 3.592269 0.000000 5 Br 2.275839 4.893350 3.750425 5.493882 0.000000 6 Cl 2.094169 4.725298 3.592093 6.501457 3.814770 7 Br 2.486158 2.484086 3.415641 3.758832 3.920010 8 Cl 4.737379 2.093086 3.596537 3.655307 6.684840 6 7 8 6 Cl 0.000000 7 Br 3.758707 0.000000 8 Cl 5.375685 3.762547 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 1.275463 0.523024 0.191757 2 13 0 -1.985448 -0.237626 0.243436 3 17 0 -0.312264 0.053891 1.793826 4 17 0 -2.559877 -2.249902 0.198467 5 35 0 2.821286 -1.145649 0.118221 6 17 0 1.840279 2.534231 0.338628 7 35 0 -0.408930 0.242639 -1.615225 8 17 0 -3.391824 1.302673 0.418351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548666 0.2691177 0.2381299 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 790.7686785823 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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= 5.79D-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= 1.000000 0.000668 0.000027 0.000062 Ang= 0.08 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) = -2352.41109819 A.U. after 7 cycles NFock= 7 Conv=0.76D-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 -0.000067186 0.000118973 0.000026185 2 13 -0.000102175 0.000129548 0.000223830 3 17 0.000037282 -0.000100985 -0.000134372 4 17 0.000024723 -0.000045696 -0.000010536 5 35 0.000035028 -0.000059788 0.000016203 6 17 0.000014426 -0.000000213 0.000019955 7 35 -0.000055425 -0.000073701 -0.000139107 8 17 0.000113327 0.000031862 -0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223830 RMS 0.000085761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148170 RMS 0.000066151 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 2 3 4 5 6 DE= -3.06D-06 DEPred=-2.12D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-03 DXNew= 1.2162D+00 2.6413D-02 Trust test= 1.45D+00 RLast= 8.80D-03 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.06141 0.07446 0.09027 0.09923 Eigenvalues --- 0.10889 0.12585 0.13135 0.13689 0.13773 Eigenvalues --- 0.13983 0.14505 0.15961 0.17354 0.19012 Eigenvalues --- 0.20696 0.22216 0.23581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.21696458D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79730 -0.84198 0.04468 Iteration 1 RMS(Cart)= 0.00173670 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35359 0.00004 0.00057 -0.00075 -0.00018 4.35341 R2 4.30071 -0.00003 -0.00002 -0.00029 -0.00030 4.30041 R3 3.95741 0.00001 0.00105 -0.00058 0.00047 3.95788 R4 4.69816 -0.00005 -0.00128 0.00027 -0.00101 4.69714 R5 4.34565 0.00011 0.00126 0.00027 0.00153 4.34718 R6 3.95546 -0.00005 0.00033 -0.00057 -0.00024 3.95522 R7 4.69424 -0.00015 -0.00213 -0.00040 -0.00253 4.69172 R8 3.95536 -0.00008 0.00040 -0.00058 -0.00018 3.95518 A1 1.91907 0.00011 0.00112 0.00042 0.00154 1.92060 A2 1.90993 -0.00001 0.00021 -0.00017 0.00003 1.90996 A3 1.58634 0.00002 0.00016 0.00025 0.00042 1.58675 A4 2.12144 -0.00007 -0.00058 -0.00042 -0.00100 2.12044 A5 1.93265 0.00004 0.00002 0.00028 0.00029 1.93295 A6 1.91986 -0.00006 -0.00068 -0.00017 -0.00085 1.91900 A7 1.91350 0.00004 0.00068 0.00006 0.00074 1.91424 A8 1.58898 0.00003 0.00021 0.00019 0.00040 1.58938 A9 1.91692 -0.00013 -0.00091 -0.00082 -0.00173 1.91519 A10 1.92193 0.00006 0.00040 0.00052 0.00092 1.92285 A11 2.12336 0.00008 0.00054 0.00030 0.00083 2.12419 A12 1.92483 -0.00009 -0.00102 -0.00030 -0.00132 1.92351 A13 1.62925 -0.00006 -0.00077 -0.00020 -0.00096 1.62829 A14 1.47862 0.00002 0.00039 -0.00024 0.00014 1.47877 D1 -1.96400 -0.00001 -0.00045 0.00015 -0.00030 -1.96431 D2 1.94695 0.00000 -0.00082 0.00051 -0.00031 1.94664 D3 -0.00091 0.00006 -0.00018 0.00062 0.00044 -0.00047 D4 0.00085 -0.00006 0.00017 -0.00058 -0.00041 0.00044 D5 1.95155 0.00008 0.00145 0.00003 0.00148 1.95303 D6 -1.93792 -0.00004 -0.00001 -0.00046 -0.00047 -1.93839 D7 1.95260 0.00003 0.00080 0.00002 0.00083 1.95342 D8 0.00091 -0.00006 0.00018 -0.00062 -0.00044 0.00047 D9 -1.95444 0.00005 0.00135 -0.00024 0.00110 -1.95334 D10 -0.00085 0.00006 -0.00016 0.00058 0.00041 -0.00044 D11 -1.94483 0.00000 -0.00105 0.00035 -0.00070 -1.94553 D12 1.94730 -0.00009 -0.00123 -0.00028 -0.00151 1.94579 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006178 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-9.489910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.679759 0.463940 -0.004269 2 13 0 -1.667985 0.437101 -0.007121 3 17 0 0.004913 0.456933 -1.586038 4 17 0 -2.700208 2.257347 -0.051084 5 35 0 2.793736 2.447628 -0.056696 6 17 0 2.698843 -1.364971 -0.060363 7 35 0 0.002242 0.444211 1.829815 8 17 0 -2.671961 -1.398482 -0.064354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347854 0.000000 3 Cl 2.303725 2.300426 0.000000 4 Cl 4.733140 2.093015 3.593780 0.000000 5 Br 2.275679 4.894041 3.752238 5.497241 0.000000 6 Cl 2.094419 4.724351 3.592252 6.501617 3.813782 7 Br 2.485622 2.482749 3.415877 3.758787 3.919827 8 Cl 4.733888 2.092991 3.594960 3.655963 6.683298 6 7 8 6 Cl 0.000000 7 Br 3.757335 0.000000 8 Cl 5.370909 3.759621 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 1.274602 0.521901 0.192377 2 13 0 -1.985433 -0.238191 0.242945 3 17 0 -0.312865 0.054302 1.795016 4 17 0 -2.562171 -2.249695 0.198935 5 35 0 2.822279 -1.144796 0.118017 6 17 0 1.839204 2.533596 0.336945 7 35 0 -0.409213 0.241320 -1.614377 8 17 0 -3.388670 1.304941 0.416952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550554 0.2691474 0.2381556 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 790.8217624361 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 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 0.000231 -0.000009 0.000063 Ang= 0.03 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) = -2352.41109933 A.U. after 7 cycles NFock= 7 Conv=0.50D-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 0.000039768 -0.000033398 -0.000025711 2 13 -0.000089223 0.000038982 0.000083233 3 17 0.000024931 -0.000020082 -0.000025837 4 17 0.000027158 -0.000027270 -0.000019718 5 35 0.000014393 -0.000004394 -0.000006683 6 17 -0.000018761 0.000044700 0.000001595 7 35 -0.000025917 -0.000007996 0.000003480 8 17 0.000027652 0.000009458 -0.000010359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089223 RMS 0.000033949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049045 RMS 0.000022463 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 2 3 4 5 6 7 DE= -1.15D-06 DEPred=-9.49D-07 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-03 DXNew= 1.2162D+00 1.6557D-02 Trust test= 1.21D+00 RLast= 5.52D-03 DXMaxT set to 7.23D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00255 0.05407 0.07054 0.09213 0.09904 Eigenvalues --- 0.10687 0.12721 0.13160 0.13696 0.13779 Eigenvalues --- 0.14381 0.14551 0.15930 0.17349 0.17789 Eigenvalues --- 0.20659 0.21355 0.23552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.84639079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35715 -0.56257 0.20246 0.00296 Iteration 1 RMS(Cart)= 0.00033554 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35341 0.00000 0.00007 -0.00008 -0.00002 4.35339 R2 4.30041 0.00000 -0.00009 0.00008 0.00000 4.30040 R3 3.95788 -0.00005 -0.00020 0.00001 -0.00019 3.95769 R4 4.69714 0.00004 -0.00005 0.00042 0.00037 4.69751 R5 4.34718 0.00004 0.00034 0.00035 0.00069 4.34786 R6 3.95522 -0.00004 -0.00022 0.00001 -0.00021 3.95502 R7 4.69172 -0.00001 -0.00045 0.00001 -0.00044 4.69128 R8 3.95518 -0.00002 -0.00028 0.00019 -0.00009 3.95509 A1 1.92060 0.00002 0.00021 0.00009 0.00029 1.92090 A2 1.90996 0.00000 -0.00004 0.00003 -0.00001 1.90995 A3 1.58675 -0.00002 0.00000 -0.00007 -0.00007 1.58668 A4 2.12044 -0.00002 -0.00015 -0.00008 -0.00023 2.12021 A5 1.93295 0.00002 0.00010 0.00003 0.00013 1.93308 A6 1.91900 0.00000 -0.00008 0.00002 -0.00006 1.91895 A7 1.91424 -0.00002 0.00002 -0.00013 -0.00011 1.91412 A8 1.58938 -0.00001 0.00003 -0.00007 -0.00004 1.58934 A9 1.91519 -0.00004 -0.00034 -0.00023 -0.00057 1.91462 A10 1.92285 0.00003 0.00021 0.00016 0.00037 1.92322 A11 2.12419 0.00003 0.00016 0.00015 0.00031 2.12450 A12 1.92351 0.00001 -0.00013 0.00006 -0.00007 1.92344 A13 1.62829 0.00001 -0.00011 0.00009 -0.00002 1.62826 A14 1.47877 0.00002 0.00008 0.00005 0.00013 1.47890 D1 -1.96431 -0.00001 0.00032 0.00000 0.00031 -1.96399 D2 1.94664 0.00001 0.00037 0.00001 0.00038 1.94703 D3 -0.00047 0.00001 0.00046 0.00001 0.00048 0.00000 D4 0.00044 -0.00001 -0.00043 -0.00001 -0.00044 0.00000 D5 1.95303 0.00001 -0.00019 0.00006 -0.00013 1.95289 D6 -1.93839 0.00000 -0.00038 -0.00001 -0.00039 -1.93878 D7 1.95342 0.00002 -0.00023 0.00011 -0.00011 1.95331 D8 0.00047 -0.00001 -0.00047 -0.00001 -0.00048 0.00000 D9 -1.95334 0.00000 -0.00028 -0.00001 -0.00029 -1.95363 D10 -0.00044 0.00001 0.00043 0.00001 0.00044 0.00000 D11 -1.94553 0.00003 0.00037 0.00015 0.00052 -1.94501 D12 1.94579 -0.00004 0.00006 -0.00026 -0.00020 1.94559 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-7.252745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3037 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2757 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0944 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4856 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3004 -DE/DX = 0.0 ! ! R6 R(2,4) 2.093 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4827 -DE/DX = 0.0 ! ! R8 R(2,8) 2.093 -DE/DX = 0.0 ! ! A1 A(3,1,5) 110.0425 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.4327 -DE/DX = 0.0 ! ! A3 A(3,1,7) 90.9143 -DE/DX = 0.0 ! ! A4 A(5,1,6) 121.4925 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7497 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9508 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.6777 -DE/DX = 0.0 ! ! A8 A(3,2,7) 91.0645 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.7322 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.1712 -DE/DX = 0.0 ! ! A11 A(4,2,8) 121.7071 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.2088 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.294 -DE/DX = 0.0 ! ! A14 A(1,7,2) 84.7272 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -112.5464 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 111.5345 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -0.0271 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 0.0252 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) 111.9001 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) -111.0615 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 111.9229 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 0.0271 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.9181 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -0.0252 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) -111.4709 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) 111.4854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.679759 0.463940 -0.004269 2 13 0 -1.667985 0.437101 -0.007121 3 17 0 0.004913 0.456933 -1.586038 4 17 0 -2.700208 2.257347 -0.051084 5 35 0 2.793736 2.447628 -0.056696 6 17 0 2.698843 -1.364971 -0.060363 7 35 0 0.002242 0.444211 1.829815 8 17 0 -2.671961 -1.398482 -0.064354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347854 0.000000 3 Cl 2.303725 2.300426 0.000000 4 Cl 4.733140 2.093015 3.593780 0.000000 5 Br 2.275679 4.894041 3.752238 5.497241 0.000000 6 Cl 2.094419 4.724351 3.592252 6.501617 3.813782 7 Br 2.485622 2.482749 3.415877 3.758787 3.919827 8 Cl 4.733888 2.092991 3.594960 3.655963 6.683298 6 7 8 6 Cl 0.000000 7 Br 3.757335 0.000000 8 Cl 5.370909 3.759621 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 1.274602 0.521901 0.192377 2 13 0 -1.985433 -0.238191 0.242945 3 17 0 -0.312865 0.054302 1.795016 4 17 0 -2.562171 -2.249695 0.198935 5 35 0 2.822279 -1.144796 0.118017 6 17 0 1.839204 2.533596 0.336945 7 35 0 -0.409213 0.241320 -1.614377 8 17 0 -3.388670 1.304941 0.416952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550554 0.2691474 0.2381556 ********************************************************************** 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 -- -101.59200-101.53750-101.53707-101.53697 -56.16140 Alpha occ. eigenvalues -- -56.16106 -9.52768 -9.47126 -9.47084 -9.47075 Alpha occ. eigenvalues -- -7.28580 -7.28471 -7.28134 -7.23090 -7.23047 Alpha occ. eigenvalues -- -7.23038 -7.22621 -7.22601 -7.22579 -7.22570 Alpha occ. eigenvalues -- -7.22559 -7.22550 -4.25042 -4.24904 -2.80435 Alpha occ. eigenvalues -- -2.80360 -2.80322 -2.80232 -2.80176 -2.80027 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83838 -0.83120 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50593 -0.49660 -0.44599 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40576 -0.39824 -0.39201 -0.38529 Alpha occ. eigenvalues -- -0.36604 -0.35884 -0.35620 -0.35052 -0.34867 Alpha occ. eigenvalues -- -0.34402 -0.33879 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06709 -0.05431 -0.03099 0.01311 0.01844 Alpha virt. eigenvalues -- 0.02907 0.02972 0.04920 0.08646 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14709 0.15638 0.17578 0.18225 Alpha virt. eigenvalues -- 0.20599 0.29662 0.32482 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33707 0.34489 0.36734 0.39382 0.39704 Alpha virt. eigenvalues -- 0.43021 0.43556 0.44025 0.46705 0.47138 Alpha virt. eigenvalues -- 0.49451 0.50937 0.51702 0.53547 0.53893 Alpha virt. eigenvalues -- 0.56054 0.57061 0.58873 0.59654 0.60945 Alpha virt. eigenvalues -- 0.61461 0.62793 0.64017 0.64563 0.65289 Alpha virt. eigenvalues -- 0.66662 0.68792 0.74488 0.81031 0.82823 Alpha virt. eigenvalues -- 0.83894 0.85057 0.85182 0.85419 0.85527 Alpha virt. eigenvalues -- 0.85964 0.87229 0.91800 0.92487 0.93950 Alpha virt. eigenvalues -- 0.96237 0.97551 1.00940 1.05258 1.09476 Alpha virt. eigenvalues -- 1.23094 1.24781 1.27600 19.27188 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308512 -0.041199 0.191190 -0.004024 0.443724 0.413453 2 Al -0.041199 11.287658 0.196847 0.417736 -0.002383 -0.004826 3 Cl 0.191190 0.196847 16.896650 -0.018458 -0.018358 -0.018468 4 Cl -0.004024 0.417736 -0.018458 16.823021 0.000021 -0.000002 5 Br 0.443724 -0.002383 -0.018358 0.000021 6.761983 -0.017198 6 Cl 0.413453 -0.004826 -0.018468 -0.000002 -0.017198 16.829529 7 Br 0.217069 0.220068 -0.048827 -0.017894 -0.017982 -0.017849 8 Cl -0.004095 0.418381 -0.018313 -0.017327 -0.000002 0.000043 7 8 1 Al 0.217069 -0.004095 2 Al 0.220068 0.418381 3 Cl -0.048827 -0.018313 4 Cl -0.017894 -0.017327 5 Br -0.017982 -0.000002 6 Cl -0.017849 0.000043 7 Br 6.802522 -0.017777 8 Cl -0.017777 16.823027 Mulliken charges: 1 1 Al 0.475370 2 Al 0.507719 3 Cl -0.162263 4 Cl -0.183072 5 Br -0.149803 6 Cl -0.184681 7 Br -0.119331 8 Cl -0.183938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475370 2 Al 0.507719 3 Cl -0.162263 4 Cl -0.183072 5 Br -0.149803 6 Cl -0.184681 7 Br -0.119331 8 Cl -0.183938 Electronic spatial extent (au): = 3152.4813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1113 Y= 0.0676 Z= 0.0457 Tot= 0.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2343 YY= -114.3347 ZZ= -103.5527 XY= -0.2125 XZ= 0.2947 YZ= -0.5663 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8604 YY= -2.9608 ZZ= 7.8212 XY= -0.2125 XZ= 0.2947 YZ= -0.5663 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4383 YYY= -34.6414 ZZZ= -48.6199 XYY= 30.2282 XXY= -11.2556 XXZ= -21.1693 XZZ= 26.3899 YZZ= -10.2308 YYZ= -19.2174 XYZ= -0.1743 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.3336 YYYY= -1300.7249 ZZZZ= -635.5760 XXXY= -117.5507 XXXZ= 41.6880 YYYX= -138.7860 YYYZ= -17.5158 ZZZX= 32.4204 ZZZY= -18.7286 XXYY= -733.9484 XXZZ= -583.4203 YYZZ= -327.3843 XXYZ= -8.2388 YYXZ= 10.7842 ZZXY= -33.8501 N-N= 7.908217624361D+02 E-N=-7.165698226474D+03 KE= 2.329887381821D+03 1\1\GINC-CX1-7-35-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\msm11 - al2c l4br2 molecule 4 first optimisation\\0,1\Al,1.6797594684,0.4639396258, -0.0042687754\Al,-1.6679854516,0.4371014963,-0.0071212718\Cl,0.0049133 512,0.4569325799,-1.5860375134\Cl,-2.7002075914,2.2573474268,-0.051084 4567\Br,2.7937362557,2.4476283255,-0.0566959993\Cl,2.6988429146,-1.364 9713566,-0.0603627562\Br,0.0022422013,0.4442108395,1.8298147099\Cl,-2. 6719605384,-1.3984822972,-0.0643540971\\Version=ES64L-G09RevD.01\State =1-A\HF=-2352.4110993\RMSD=4.950e-09\RMSF=3.395e-05\Dipole=-0.0365761, -0.0370629,-0.0154041\Quadrupole=-3.6091599,-2.2331249,5.8422848,-0.18 69359,0.0265541,-0.0056707\PG=C01 [X(Al2Br2Cl4)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 4 minutes 55.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:15:48 2013.