Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102300/Gau-19555.inp" -scrdir="/home/scan-user-1/run/102300/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19556. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294840.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=cards ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- Al2Cl4Br2 Isomer 2 Optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73261 -0.00012 Al 0. 1.73261 -0.00012 Cl 0. 2.7518 1.82853 Cl 0. -2.75084 -1.82932 Br 0. -2.89615 2.08752 Br 0. 2.89505 -2.08838 Cl -1.78737 0. 0.00043 Cl 1.78737 0. 0.00043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0935 estimate D2E/DX2 ! ! R2 R(1,5) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 2.4893 estimate D2E/DX2 ! ! R4 R(1,8) 2.4893 estimate D2E/DX2 ! ! R5 R(2,3) 2.0935 estimate D2E/DX2 ! ! R6 R(2,6) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 2.4893 estimate D2E/DX2 ! ! R8 R(2,8) 2.4893 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.7642 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.799 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.799 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.7951 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.7951 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.7827 estimate D2E/DX2 ! ! A7 A(3,2,6) 121.7642 estimate D2E/DX2 ! ! A8 A(3,2,7) 109.7951 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.7951 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.799 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.799 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.7827 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.2173 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2173 estimate D2E/DX2 ! ! D1 D(4,1,7,2) -111.7756 estimate D2E/DX2 ! ! D2 D(5,1,7,2) 111.8212 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0253 estimate D2E/DX2 ! ! D4 D(4,1,8,2) 111.7756 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -111.8212 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.0253 estimate D2E/DX2 ! ! D7 D(3,2,7,1) -111.8212 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.7756 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.0253 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 111.8212 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -111.7756 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0253 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 0.000000 -1.732606 -0.000122 2 13 0 0.000000 1.732606 -0.000122 3 17 0 0.000000 2.751799 1.828530 4 17 0 0.000000 -2.750839 -1.829315 5 35 0 0.000000 -2.896149 2.087525 6 35 0 0.000000 2.895050 -2.088381 7 17 0 -1.787372 0.000000 0.000427 8 17 0 1.787372 0.000000 0.000427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465212 0.000000 3 Cl 4.842918 2.093495 0.000000 4 Cl 2.093501 4.842234 6.607485 0.000000 5 Br 2.390000 5.077759 5.653883 3.919534 0.000000 6 Br 5.077009 2.390000 3.919529 5.651829 7.139759 7 Cl 2.489302 2.489302 3.756202 3.756297 3.992287 8 Cl 2.489302 2.489302 3.756202 3.756297 3.992287 6 7 8 6 Br 0.000000 7 Cl 3.992384 0.000000 8 Cl 3.992384 3.574744 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000476 1.732471 0.000000 2 13 0 -0.000622 -1.732741 0.000000 3 17 0 -1.829597 -2.751354 0.000000 4 17 0 1.829992 2.750124 0.000000 5 35 0 -2.086802 2.896675 0.000000 6 35 0 2.087268 -2.895846 0.000000 7 17 0 -0.000622 -0.000135 1.787372 8 17 0 -0.000622 -0.000135 -1.787372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5752002 0.2017428 0.1720837 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 782.9400109743 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4096. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.07D-02 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.39194207 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.58506-101.58504-101.54810-101.54810 -56.18410 Alpha occ. eigenvalues -- -56.18408 -9.51687 -9.51682 -9.48163 -9.48161 Alpha occ. eigenvalues -- -7.27498 -7.27497 -7.27471 -7.27469 -7.27065 Alpha occ. eigenvalues -- -7.27063 -7.24147 -7.24146 -7.23648 -7.23647 Alpha occ. eigenvalues -- -7.23629 -7.23628 -4.26730 -4.26728 -2.82148 Alpha occ. eigenvalues -- -2.82148 -2.82062 -2.82062 -2.81877 -2.81876 Alpha occ. eigenvalues -- -0.87812 -0.86526 -0.84609 -0.84440 -0.77260 Alpha occ. eigenvalues -- -0.77215 -0.48905 -0.48888 -0.43513 -0.42867 Alpha occ. eigenvalues -- -0.41757 -0.40225 -0.40028 -0.38678 -0.38408 Alpha occ. eigenvalues -- -0.36858 -0.36350 -0.35781 -0.35547 -0.35517 Alpha occ. eigenvalues -- -0.32114 -0.31773 -0.31756 -0.31657 Alpha virt. eigenvalues -- -0.10494 -0.09444 -0.04805 -0.00796 -0.00096 Alpha virt. eigenvalues -- 0.00324 0.01116 0.03795 0.08514 0.11919 Alpha virt. eigenvalues -- 0.12349 0.14574 0.15500 0.16429 0.18035 Alpha virt. eigenvalues -- 0.20728 0.29903 0.31687 0.32665 0.32870 Alpha virt. eigenvalues -- 0.34759 0.36773 0.36844 0.38366 0.38812 Alpha virt. eigenvalues -- 0.42818 0.43253 0.45926 0.46041 0.48113 Alpha virt. eigenvalues -- 0.48810 0.50507 0.51963 0.52481 0.52638 Alpha virt. eigenvalues -- 0.53305 0.54006 0.59097 0.59440 0.59535 Alpha virt. eigenvalues -- 0.59817 0.61439 0.62140 0.62957 0.63653 Alpha virt. eigenvalues -- 0.64270 0.67785 0.74597 0.80441 0.80986 Alpha virt. eigenvalues -- 0.81787 0.83448 0.83944 0.84386 0.84484 Alpha virt. eigenvalues -- 0.84505 0.85296 0.86454 0.93413 0.93589 Alpha virt. eigenvalues -- 0.94351 0.94886 1.00289 1.00324 1.01718 Alpha virt. eigenvalues -- 1.04490 1.23723 1.23953 19.07641 19.20914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.260890 -0.032099 -0.002930 0.407184 0.401850 -0.001982 2 Al -0.032099 11.260890 0.407195 -0.002930 -0.001985 0.401839 3 Cl -0.002930 0.407195 16.802089 0.000000 0.000007 -0.014347 4 Cl 0.407184 -0.002930 0.000000 16.802093 -0.014346 0.000006 5 Br 0.401850 -0.001985 0.000007 -0.014346 6.827171 -0.000001 6 Br -0.001982 0.401839 -0.014347 0.000006 -0.000001 6.827169 7 Cl 0.163574 0.163577 -0.013638 -0.013636 -0.012147 -0.012145 8 Cl 0.163574 0.163577 -0.013638 -0.013636 -0.012147 -0.012145 7 8 1 Al 0.163574 0.163574 2 Al 0.163577 0.163577 3 Cl -0.013638 -0.013638 4 Cl -0.013636 -0.013636 5 Br -0.012147 -0.012147 6 Br -0.012145 -0.012145 7 Cl 17.038633 -0.027413 8 Cl -0.027413 17.038633 Mulliken charges: 1 1 Al 0.639940 2 Al 0.639937 3 Cl -0.164736 4 Cl -0.164735 5 Br -0.188400 6 Br -0.188396 7 Cl -0.286805 8 Cl -0.286805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.639940 2 Al 0.639937 3 Cl -0.164736 4 Cl -0.164735 5 Br -0.188400 6 Br -0.188396 7 Cl -0.286805 8 Cl -0.286805 Electronic spatial extent (au): = 2879.5901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2877 YY= -115.7753 ZZ= -106.0292 XY= 2.8771 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9237 YY= -3.4113 ZZ= 6.3349 XY= 2.8771 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0164 YYY= 0.0247 ZZZ= 0.0000 XYY= 0.0116 XXY= 0.0103 XXZ= 0.0000 XZZ= 0.0055 YZZ= 0.0091 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1441.8416 YYYY= -3405.2562 ZZZZ= -619.7626 XXXY= 185.0425 XXXZ= 0.0000 YYYX= 202.2651 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -821.1521 XXZZ= -352.8600 YYZZ= -637.9415 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 61.9711 N-N= 7.829400109743D+02 E-N=-7.148642563720D+03 KE= 2.329242013920D+03 Symmetry A' KE= 1.735599708912D+03 Symmetry A" KE= 5.936423050080D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4096. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.011373482 0.018878523 2 13 0.000000000 -0.011384679 -0.018861382 3 17 0.000000000 -0.002385362 -0.002511990 4 17 0.000000000 0.002387301 0.002514783 5 35 0.000000000 0.013272606 -0.021733573 6 35 0.000000000 -0.013263004 0.021740553 7 17 0.034704914 -0.000000172 -0.000013457 8 17 -0.034704914 -0.000000172 -0.000013457 ------------------------------------------------------------------- Cartesian Forces: Max 0.034704914 RMS 0.013995643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025446928 RMS 0.009934871 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08882 0.08882 0.09466 0.09466 Eigenvalues --- 0.09849 0.10645 0.10682 0.13914 0.13914 Eigenvalues --- 0.13915 0.13915 0.16007 0.16472 0.17415 Eigenvalues --- 0.25000 0.25760 0.25760 RFO step: Lambda=-2.74344967D-02 EMin= 2.30000420D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05469304 RMS(Int)= 0.00015770 Iteration 2 RMS(Cart)= 0.00021420 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001343 ClnCor: largest displacement from symmetrization is 6.60D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95614 -0.00336 0.00000 -0.00743 -0.00743 3.94871 R2 4.51645 -0.02545 0.00000 -0.13802 -0.13802 4.37842 R3 4.70410 -0.02187 0.00000 -0.11294 -0.11294 4.59116 R4 4.70410 -0.02187 0.00000 -0.11294 -0.11294 4.59116 R5 3.95613 -0.00336 0.00000 -0.00742 -0.00742 3.94871 R6 4.51645 -0.02545 0.00000 -0.13803 -0.13803 4.37842 R7 4.70410 -0.02187 0.00000 -0.11294 -0.11294 4.59116 R8 4.70410 -0.02187 0.00000 -0.11294 -0.11294 4.59116 A1 2.12519 0.00185 0.00000 0.00788 0.00787 2.13306 A2 1.91635 0.00049 0.00000 0.00065 0.00064 1.91700 A3 1.91635 0.00049 0.00000 0.00065 0.00064 1.91700 A4 1.91629 0.00015 0.00000 -0.00108 -0.00111 1.91518 A5 1.91629 0.00015 0.00000 -0.00108 -0.00111 1.91518 A6 1.60191 -0.00494 0.00000 -0.01257 -0.01258 1.58933 A7 2.12519 0.00185 0.00000 0.00788 0.00787 2.13306 A8 1.91629 0.00050 0.00000 0.00067 0.00066 1.91694 A9 1.91629 0.00050 0.00000 0.00067 0.00066 1.91694 A10 1.91635 0.00014 0.00000 -0.00110 -0.00112 1.91523 A11 1.91635 0.00014 0.00000 -0.00110 -0.00112 1.91523 A12 1.60191 -0.00494 0.00000 -0.01257 -0.01258 1.58933 A13 1.53968 0.00494 0.00000 0.01257 0.01258 1.55227 A14 1.53968 0.00494 0.00000 0.01257 0.01258 1.55227 D1 -1.95085 0.00136 0.00000 0.00419 0.00419 -1.94667 D2 1.95165 -0.00179 0.00000 -0.00640 -0.00639 1.94526 D3 0.00044 0.00000 0.00000 -0.00002 -0.00002 0.00042 D4 1.95085 -0.00136 0.00000 -0.00419 -0.00419 1.94667 D5 -1.95165 0.00179 0.00000 0.00640 0.00639 -1.94526 D6 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D7 -1.95165 0.00136 0.00000 0.00421 0.00420 -1.94745 D8 1.95085 -0.00179 0.00000 -0.00639 -0.00637 1.94448 D9 -0.00044 0.00000 0.00000 0.00002 0.00002 -0.00042 D10 1.95165 -0.00136 0.00000 -0.00421 -0.00420 1.94745 D11 -1.95085 0.00179 0.00000 0.00639 0.00637 -1.94448 D12 0.00044 0.00000 0.00000 -0.00002 -0.00002 0.00042 Item Value Threshold Converged? Maximum Force 0.025447 0.000450 NO RMS Force 0.009935 0.000300 NO Maximum Displacement 0.156103 0.001800 NO RMS Displacement 0.054741 0.001200 NO Predicted change in Energy=-1.308293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.701948 0.004625 2 13 0 0.000000 1.701940 -0.004862 3 17 0 0.000000 2.719592 1.820152 4 17 0 0.000000 -2.718650 -1.820921 5 35 0 0.000000 -2.813543 2.037520 6 35 0 0.000000 2.812476 -2.038333 7 17 0 -1.733785 -0.000003 0.000394 8 17 0 1.733785 -0.000003 0.000394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.403901 0.000000 3 Cl 4.779766 2.089567 0.000000 4 Cl 2.089569 4.779089 6.544608 0.000000 5 Br 2.316961 4.955896 5.537403 3.859608 0.000000 6 Br 4.955169 2.316958 3.859603 5.535397 6.947277 7 Cl 2.429536 2.429537 3.703205 3.703275 3.882255 8 Cl 2.429536 2.429537 3.703205 3.703275 3.882255 6 7 8 6 Br 0.000000 7 Cl 3.882326 0.000000 8 Cl 3.882326 3.467570 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000440 1.701824 0.000000 2 13 0 -0.000585 -1.702078 0.000000 3 17 0 -1.828733 -2.714089 0.000000 4 17 0 1.829117 2.712884 0.000000 5 35 0 -2.029013 2.819691 0.000000 6 35 0 2.029447 -2.818888 0.000000 7 17 0 -0.000585 -0.000127 1.733785 8 17 0 -0.000585 -0.000127 -1.733785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5922976 0.2126210 0.1798703 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 797.3450510897 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4145. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.56D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001032 Ang= 0.12 deg. Initial guess 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") 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 symmetry-blocked form, NReq=45328560. 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) = -2352.40621155 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0098 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4145. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.014081360 0.009352460 2 13 0.000000000 -0.014087007 -0.009335317 3 17 0.000000000 -0.000949612 -0.000467971 4 17 0.000000000 0.000951532 0.000469165 5 35 0.000000000 0.005864098 -0.009758502 6 35 0.000000000 -0.005860332 0.009761213 7 17 0.026172781 -0.000000020 -0.000010524 8 17 -0.026172781 -0.000000020 -0.000010524 ------------------------------------------------------------------- Cartesian Forces: Max 0.026172781 RMS 0.009580495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016658149 RMS 0.006484290 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= -1.43D-02 DEPred=-1.31D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0116D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05451 0.08882 0.09466 0.10013 Eigenvalues --- 0.10670 0.10767 0.11738 0.13729 0.13729 Eigenvalues --- 0.13739 0.13740 0.16055 0.16638 0.17511 Eigenvalues --- 0.24852 0.25760 0.25889 RFO step: Lambda=-4.19931534D-03 EMin= 2.30000383D-03 Quartic linear search produced a step of 1.24029. Iteration 1 RMS(Cart)= 0.07271477 RMS(Int)= 0.01264418 Iteration 2 RMS(Cart)= 0.01301160 RMS(Int)= 0.00005312 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00005301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005301 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94871 -0.00087 -0.00921 0.00719 -0.00202 3.94669 R2 4.37842 -0.01138 -0.17119 0.07525 -0.09594 4.28248 R3 4.59116 -0.01666 -0.14008 -0.09639 -0.23647 4.35469 R4 4.59116 -0.01666 -0.14008 -0.09639 -0.23647 4.35469 R5 3.94871 -0.00087 -0.00921 0.00719 -0.00201 3.94670 R6 4.37842 -0.01138 -0.17120 0.07526 -0.09594 4.28248 R7 4.59116 -0.01666 -0.14008 -0.09639 -0.23647 4.35469 R8 4.59116 -0.01666 -0.14008 -0.09639 -0.23647 4.35469 A1 2.13306 0.00101 0.00976 0.00157 0.01128 2.14434 A2 1.91700 0.00026 0.00080 -0.00217 -0.00149 1.91551 A3 1.91700 0.00026 0.00080 -0.00217 -0.00149 1.91551 A4 1.91518 0.00036 -0.00137 0.00433 0.00289 1.91807 A5 1.91518 0.00036 -0.00137 0.00433 0.00289 1.91807 A6 1.58933 -0.00348 -0.01561 -0.00867 -0.02432 1.56501 A7 2.13306 0.00101 0.00976 0.00157 0.01128 2.14434 A8 1.91694 0.00026 0.00082 -0.00215 -0.00145 1.91550 A9 1.91694 0.00026 0.00082 -0.00215 -0.00145 1.91550 A10 1.91523 0.00036 -0.00139 0.00431 0.00285 1.91808 A11 1.91523 0.00036 -0.00139 0.00431 0.00285 1.91808 A12 1.58933 -0.00348 -0.01561 -0.00867 -0.02432 1.56501 A13 1.55227 0.00348 0.01561 0.00867 0.02432 1.57659 A14 1.55227 0.00348 0.01561 0.00867 0.02432 1.57659 D1 -1.94667 0.00106 0.00519 0.00605 0.01118 -1.93548 D2 1.94526 -0.00092 -0.00792 0.00188 -0.00602 1.93924 D3 0.00042 0.00000 -0.00002 -0.00006 -0.00008 0.00034 D4 1.94667 -0.00106 -0.00519 -0.00605 -0.01118 1.93548 D5 -1.94526 0.00092 0.00792 -0.00188 0.00602 -1.93924 D6 -0.00042 0.00000 0.00002 0.00006 0.00008 -0.00034 D7 -1.94745 0.00106 0.00521 0.00615 0.01130 -1.93615 D8 1.94448 -0.00092 -0.00790 0.00198 -0.00590 1.93858 D9 -0.00042 0.00000 0.00002 0.00006 0.00008 -0.00034 D10 1.94745 -0.00106 -0.00521 -0.00615 -0.01130 1.93615 D11 -1.94448 0.00092 0.00790 -0.00198 0.00590 -1.93858 D12 0.00042 0.00000 -0.00002 -0.00006 -0.00008 0.00034 Item Value Threshold Converged? Maximum Force 0.016658 0.000450 NO RMS Force 0.006484 0.000300 NO Maximum Displacement 0.206080 0.001800 NO RMS Displacement 0.085111 0.001200 NO Predicted change in Energy=-1.158631D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.634140 0.010876 2 13 0 0.000000 1.634123 -0.011093 3 17 0 0.000000 2.642061 1.818088 4 17 0 0.000000 -2.641237 -1.818765 5 35 0 0.000000 -2.708814 2.006046 6 35 0 0.000000 2.707881 -2.006751 7 17 0 -1.624733 -0.000006 0.000284 8 17 0 1.624733 -0.000006 0.000284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.268336 0.000000 3 Cl 4.642404 2.088503 0.000000 4 Cl 2.088500 4.641807 6.414042 0.000000 5 Br 2.266192 4.788522 5.354176 3.825407 0.000000 6 Br 4.787898 2.266188 3.825406 5.352420 6.741151 7 Cl 2.304400 2.304401 3.595092 3.595107 3.741721 8 Cl 2.304400 2.304401 3.595092 3.595107 3.741721 6 7 8 6 Br 0.000000 7 Cl 3.741737 0.000000 8 Cl 3.741737 3.249465 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.963492 1.319787 0.000000 2 13 0 -0.963734 -1.319876 0.000000 3 17 0 -3.033589 -1.041410 0.000000 4 17 0 3.033216 1.040370 0.000000 5 35 0 -0.000438 3.370754 0.000000 6 35 0 0.001134 -3.370398 0.000000 7 17 0 -0.000438 0.000187 1.624733 8 17 0 -0.000438 0.000187 -1.624733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6196858 0.2286513 0.1902378 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.0318025148 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= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.82D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950680 0.000000 0.000000 0.310173 Ang= 36.14 deg. Initial guess 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") 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 symmetry-blocked form, NReq=45328560. 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) = -2352.41614654 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0096 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.004418898 -0.000148587 2 13 0.000000000 -0.004418825 0.000155966 3 17 0.000000000 0.001206519 0.001086033 4 17 0.000000000 -0.001206203 -0.001087182 5 35 0.000000000 -0.001730615 0.001595763 6 35 0.000000000 0.001730122 -0.001597130 7 17 0.000174633 0.000000052 -0.000002432 8 17 -0.000174633 0.000000052 -0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418898 RMS 0.001520934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227714 RMS 0.000891825 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 2 3 DE= -9.93D-03 DEPred=-1.16D-02 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4861D+00 Trust test= 8.57D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06685 0.08882 0.09466 0.10330 Eigenvalues --- 0.10731 0.10964 0.12708 0.13386 0.13386 Eigenvalues --- 0.13401 0.13401 0.16478 0.16936 0.17690 Eigenvalues --- 0.24873 0.25760 0.25987 RFO step: Lambda=-1.78975515D-04 EMin= 2.30000245D-03 Quartic linear search produced a step of -0.00127. Iteration 1 RMS(Cart)= 0.00525017 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 ClnCor: largest displacement from symmetrization is 8.61D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94669 0.00153 0.00000 0.00545 0.00545 3.95215 R2 4.28248 0.00223 0.00012 0.01659 0.01671 4.29919 R3 4.35469 -0.00059 0.00030 -0.00996 -0.00966 4.34502 R4 4.35469 -0.00059 0.00030 -0.00996 -0.00966 4.34502 R5 3.94670 0.00153 0.00000 0.00545 0.00545 3.95215 R6 4.28248 0.00223 0.00012 0.01660 0.01672 4.29919 R7 4.35469 -0.00059 0.00030 -0.00996 -0.00966 4.34502 R8 4.35469 -0.00059 0.00030 -0.00996 -0.00966 4.34502 A1 2.14434 -0.00129 -0.00001 -0.00785 -0.00787 2.13647 A2 1.91551 0.00009 0.00000 0.00022 0.00022 1.91573 A3 1.91551 0.00009 0.00000 0.00022 0.00022 1.91573 A4 1.91807 0.00045 0.00000 0.00346 0.00345 1.92151 A5 1.91807 0.00045 0.00000 0.00346 0.00345 1.92151 A6 1.56501 0.00088 0.00003 0.00422 0.00424 1.56925 A7 2.14434 -0.00129 -0.00001 -0.00785 -0.00787 2.13647 A8 1.91550 0.00009 0.00000 0.00023 0.00023 1.91572 A9 1.91550 0.00009 0.00000 0.00023 0.00023 1.91572 A10 1.91808 0.00045 0.00000 0.00346 0.00344 1.92152 A11 1.91808 0.00045 0.00000 0.00346 0.00344 1.92152 A12 1.56501 0.00088 0.00003 0.00422 0.00424 1.56925 A13 1.57659 -0.00088 -0.00003 -0.00422 -0.00424 1.57234 A14 1.57659 -0.00088 -0.00003 -0.00422 -0.00424 1.57234 D1 -1.93548 -0.00044 -0.00001 -0.00219 -0.00221 -1.93769 D2 1.93924 0.00087 0.00001 0.00549 0.00551 1.94475 D3 0.00034 0.00000 0.00000 -0.00032 -0.00032 0.00003 D4 1.93548 0.00044 0.00001 0.00219 0.00221 1.93769 D5 -1.93924 -0.00087 -0.00001 -0.00549 -0.00551 -1.94475 D6 -0.00034 0.00000 0.00000 0.00032 0.00032 -0.00003 D7 -1.93615 -0.00044 -0.00001 -0.00157 -0.00159 -1.93774 D8 1.93858 0.00088 0.00001 0.00611 0.00613 1.94471 D9 -0.00034 0.00000 0.00000 0.00032 0.00032 -0.00003 D10 1.93615 0.00044 0.00001 0.00157 0.00159 1.93774 D11 -1.93858 -0.00088 -0.00001 -0.00611 -0.00613 -1.94471 D12 0.00034 0.00000 0.00000 -0.00032 -0.00032 0.00003 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.015441 0.001800 NO RMS Displacement 0.005253 0.001200 NO Predicted change in Energy=-8.957555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.627066 0.012533 2 13 0 0.000000 1.627031 -0.012791 3 17 0 0.000000 2.640634 1.816557 4 17 0 0.000000 -2.640615 -1.816842 5 35 0 0.000000 -2.716140 2.009958 6 35 0 0.000000 2.716052 -2.010245 7 17 0 -1.624585 -0.000017 -0.000100 8 17 0 1.624585 -0.000017 -0.000100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254196 0.000000 3 Cl 4.633332 2.091388 0.000000 4 Cl 2.091386 4.633293 6.410396 0.000000 5 Br 2.275036 4.791101 5.360264 3.827545 0.000000 6 Br 4.791065 2.275036 3.827545 5.360157 6.758013 7 Cl 2.299287 2.299288 3.593404 3.593408 3.749257 8 Cl 2.299287 2.299288 3.593404 3.593408 3.749257 6 7 8 6 Br 0.000000 7 Cl 3.749265 0.000000 8 Cl 3.749265 3.249169 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000026 1.627092 0.000000 2 13 0 -0.000032 -1.627104 0.000000 3 17 0 -1.837230 -2.626407 0.000000 4 17 0 1.837251 2.626341 0.000000 5 35 0 -1.988843 2.731713 0.000000 6 35 0 1.988867 -2.731671 0.000000 7 17 0 -0.000032 -0.000006 1.624585 8 17 0 -0.000032 -0.000006 -1.624585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6205037 0.2278341 0.1897435 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.2703519440 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= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.70D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.950892 0.000000 0.000000 -0.309524 Ang= -36.06 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41625971 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.001416758 0.000863337 2 13 0.000000000 -0.001416555 -0.000862202 3 17 0.000000000 0.000677056 0.000356348 4 17 0.000000000 -0.000677203 -0.000356844 5 35 0.000000000 -0.000413458 -0.000321365 6 35 0.000000000 0.000413253 0.000321391 7 17 -0.000446736 0.000000074 -0.000000332 8 17 0.000446736 0.000000074 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416758 RMS 0.000563521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927321 RMS 0.000413400 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 2 3 4 DE= -1.13D-04 DEPred=-8.96D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 1.4270D+00 1.1169D-01 Trust test= 1.26D+00 RLast= 3.72D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06528 0.08882 0.09404 0.09466 Eigenvalues --- 0.10742 0.10958 0.11058 0.13448 0.13448 Eigenvalues --- 0.13481 0.13481 0.16431 0.16858 0.17652 Eigenvalues --- 0.24655 0.25227 0.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.77870544D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34501 -0.34501 Iteration 1 RMS(Cart)= 0.00514000 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00002096 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001112 ClnCor: largest displacement from symmetrization is 1.83D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95215 0.00064 0.00188 0.00261 0.00449 3.95664 R2 4.29919 -0.00008 0.00577 -0.00394 0.00183 4.30103 R3 4.34502 0.00004 -0.00333 0.00147 -0.00186 4.34316 R4 4.34502 0.00004 -0.00333 0.00147 -0.00186 4.34316 R5 3.95215 0.00064 0.00188 0.00261 0.00449 3.95664 R6 4.29919 -0.00008 0.00577 -0.00394 0.00183 4.30102 R7 4.34502 0.00004 -0.00333 0.00147 -0.00186 4.34316 R8 4.34502 0.00004 -0.00333 0.00147 -0.00186 4.34316 A1 2.13647 -0.00093 -0.00271 -0.00679 -0.00950 2.12697 A2 1.91573 0.00013 0.00008 0.00072 0.00079 1.91652 A3 1.91573 0.00013 0.00008 0.00072 0.00079 1.91652 A4 1.92151 0.00030 0.00119 0.00257 0.00374 1.92525 A5 1.92151 0.00030 0.00119 0.00257 0.00374 1.92525 A6 1.56925 0.00051 0.00146 0.00327 0.00473 1.57398 A7 2.13647 -0.00093 -0.00271 -0.00679 -0.00950 2.12697 A8 1.91572 0.00013 0.00008 0.00072 0.00080 1.91652 A9 1.91572 0.00013 0.00008 0.00072 0.00080 1.91652 A10 1.92152 0.00030 0.00119 0.00257 0.00373 1.92525 A11 1.92152 0.00030 0.00119 0.00257 0.00373 1.92525 A12 1.56925 0.00051 0.00146 0.00327 0.00473 1.57398 A13 1.57234 -0.00051 -0.00146 -0.00327 -0.00473 1.56761 A14 1.57234 -0.00051 -0.00146 -0.00327 -0.00473 1.56761 D1 -1.93769 -0.00035 -0.00076 -0.00212 -0.00288 -1.94057 D2 1.94475 0.00056 0.00190 0.00442 0.00634 1.95109 D3 0.00003 0.00000 -0.00011 0.00001 -0.00010 -0.00007 D4 1.93769 0.00035 0.00076 0.00212 0.00288 1.94057 D5 -1.94475 -0.00056 -0.00190 -0.00442 -0.00634 -1.95109 D6 -0.00003 0.00000 0.00011 -0.00001 0.00010 0.00007 D7 -1.93774 -0.00035 -0.00055 -0.00214 -0.00269 -1.94043 D8 1.94471 0.00056 0.00211 0.00440 0.00653 1.95124 D9 -0.00003 0.00000 0.00011 -0.00001 0.00010 0.00007 D10 1.93774 0.00035 0.00055 0.00214 0.00269 1.94043 D11 -1.94471 -0.00056 -0.00211 -0.00440 -0.00653 -1.95124 D12 0.00003 0.00000 -0.00011 0.00001 -0.00010 -0.00007 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.013449 0.001800 NO RMS Displacement 0.005145 0.001200 NO Predicted change in Energy=-2.795141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622508 0.014843 2 13 0 0.000000 1.622468 -0.015114 3 17 0 0.000000 2.644315 1.812363 4 17 0 0.000000 -2.644542 -1.812529 5 35 0 0.000000 -2.723000 2.007106 6 35 0 0.000000 2.723169 -2.007262 7 17 0 -1.627729 -0.000020 -0.000219 8 17 0 1.627729 -0.000020 -0.000219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245114 0.000000 3 Cl 4.629995 2.093763 0.000000 4 Cl 2.093763 4.630127 6.411852 0.000000 5 Br 2.276004 4.792961 5.370847 3.820441 0.000000 6 Br 4.793101 2.276004 3.820439 5.371243 6.765790 7 Cl 2.298302 2.298302 3.595478 3.595478 3.754128 8 Cl 2.298302 2.298302 3.595478 3.595478 3.754128 6 7 8 6 Br 0.000000 7 Cl 3.754128 0.000000 8 Cl 3.754128 3.255457 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.950580 1.314979 0.000000 2 13 0 -0.950521 -1.314961 0.000000 3 17 0 -3.027871 -1.053308 0.000000 4 17 0 3.027956 1.053540 0.000000 5 35 0 -0.000255 3.382855 0.000000 6 35 0 0.000097 -3.382935 0.000000 7 17 0 0.000097 -0.000040 1.627729 8 17 0 0.000097 -0.000040 -1.627729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6217989 0.2271371 0.1894817 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.0447066893 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= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951103 0.000000 0.000000 0.308873 Ang= 35.98 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41629333 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000071309 0.000363714 2 13 0.000000000 -0.000071235 -0.000364232 3 17 0.000000000 0.000115569 -0.000124211 4 17 0.000000000 -0.000115569 0.000124142 5 35 0.000000000 -0.000034191 -0.000398483 6 35 0.000000000 0.000034083 0.000398357 7 17 -0.000038172 0.000000017 0.000000356 8 17 0.000038172 0.000000017 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398483 RMS 0.000165251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384423 RMS 0.000161652 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 2 3 4 5 DE= -3.36D-05 DEPred=-2.80D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.4270D+00 7.2612D-02 Trust test= 1.20D+00 RLast= 2.42D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05643 0.08076 0.08882 0.09466 Eigenvalues --- 0.10750 0.10947 0.10975 0.13519 0.13519 Eigenvalues --- 0.13571 0.13571 0.16765 0.16770 0.17607 Eigenvalues --- 0.25080 0.25760 0.27044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.66003426D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48284 -0.62122 0.13837 Iteration 1 RMS(Cart)= 0.00304772 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 ClnCor: largest displacement from symmetrization is 8.33D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95664 -0.00005 0.00141 -0.00075 0.00066 3.95730 R2 4.30103 -0.00033 -0.00143 -0.00058 -0.00201 4.29901 R3 4.34316 0.00004 0.00044 -0.00103 -0.00059 4.34257 R4 4.34316 0.00004 0.00044 -0.00103 -0.00059 4.34257 R5 3.95664 -0.00005 0.00141 -0.00075 0.00066 3.95730 R6 4.30102 -0.00033 -0.00143 -0.00058 -0.00201 4.29901 R7 4.34316 0.00004 0.00044 -0.00103 -0.00059 4.34257 R8 4.34316 0.00004 0.00044 -0.00103 -0.00059 4.34257 A1 2.12697 -0.00038 -0.00350 -0.00124 -0.00474 2.12224 A2 1.91652 0.00009 0.00035 0.00009 0.00044 1.91696 A3 1.91652 0.00009 0.00035 0.00009 0.00044 1.91696 A4 1.92525 0.00018 0.00133 0.00099 0.00232 1.92756 A5 1.92525 0.00018 0.00133 0.00099 0.00232 1.92756 A6 1.57398 -0.00003 0.00170 -0.00075 0.00094 1.57492 A7 2.12697 -0.00038 -0.00350 -0.00124 -0.00473 2.12224 A8 1.91652 0.00009 0.00035 0.00009 0.00044 1.91696 A9 1.91652 0.00009 0.00035 0.00009 0.00044 1.91696 A10 1.92525 0.00018 0.00133 0.00099 0.00231 1.92756 A11 1.92525 0.00018 0.00133 0.00099 0.00231 1.92756 A12 1.57398 -0.00003 0.00170 -0.00075 0.00094 1.57492 A13 1.56761 0.00003 -0.00170 0.00075 -0.00094 1.56667 A14 1.56761 0.00003 -0.00170 0.00075 -0.00094 1.56667 D1 -1.94057 -0.00009 -0.00109 0.00025 -0.00084 -1.94141 D2 1.95109 0.00020 0.00230 0.00099 0.00329 1.95438 D3 -0.00007 0.00000 0.00000 0.00007 0.00006 -0.00001 D4 1.94057 0.00009 0.00109 -0.00025 0.00084 1.94141 D5 -1.95109 -0.00020 -0.00230 -0.00099 -0.00329 -1.95438 D6 0.00007 0.00000 0.00000 -0.00007 -0.00006 0.00001 D7 -1.94043 -0.00009 -0.00108 0.00011 -0.00097 -1.94139 D8 1.95124 0.00020 0.00231 0.00085 0.00316 1.95440 D9 0.00007 0.00000 0.00000 -0.00007 -0.00006 0.00001 D10 1.94043 0.00009 0.00108 -0.00011 0.00097 1.94139 D11 -1.95124 -0.00020 -0.00231 -0.00085 -0.00316 -1.95440 D12 -0.00007 0.00000 0.00000 0.00007 0.00006 -0.00001 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.008072 0.001800 NO RMS Displacement 0.003047 0.001200 NO Predicted change in Energy=-4.277529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.621504 0.016362 2 13 0 0.000000 1.621469 -0.016621 3 17 0 0.000000 2.646985 1.809200 4 17 0 0.000000 -2.647044 -1.809446 5 35 0 0.000000 -2.727272 2.004484 6 35 0 0.000000 2.727262 -2.004729 7 17 0 -1.628272 -0.000018 -0.000140 8 17 0 1.628272 -0.000018 -0.000140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243141 0.000000 3 Cl 4.629716 2.094112 0.000000 4 Cl 2.094112 4.629732 6.412592 0.000000 5 Br 2.274940 4.795457 5.377804 3.814773 0.000000 6 Br 4.795475 2.274941 3.814774 5.377853 6.769470 7 Cl 2.297991 2.297990 3.596054 3.596054 3.756022 8 Cl 2.297991 2.297990 3.596054 3.596054 3.756022 6 7 8 6 Br 0.000000 7 Cl 3.756022 0.000000 8 Cl 3.756022 3.256544 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.947031 1.316295 0.000000 2 13 0 -0.947024 -1.316292 0.000000 3 17 0 -3.025551 -1.061280 0.000000 4 17 0 3.025561 1.061309 0.000000 5 35 0 -0.000031 3.384730 0.000000 6 35 0 0.000012 -3.384740 0.000000 7 17 0 0.000012 -0.000005 1.628272 8 17 0 0.000012 -0.000005 -1.628272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6230259 0.2267491 0.1893427 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.0214933345 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= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.60D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000415 Ang= -0.05 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41629878 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000161911 0.000006900 2 13 0.000000000 0.000162006 -0.000007240 3 17 0.000000000 -0.000021242 -0.000109699 4 17 0.000000000 0.000021278 0.000109766 5 35 0.000000000 -0.000029628 -0.000082354 6 35 0.000000000 0.000029509 0.000082533 7 17 0.000041324 -0.000000006 0.000000048 8 17 -0.000041324 -0.000000006 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162006 RMS 0.000063346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146120 RMS 0.000073402 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= -5.46D-06 DEPred=-4.28D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.4270D+00 3.3667D-02 Trust test= 1.28D+00 RLast= 1.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05324 0.07270 0.08882 0.09466 Eigenvalues --- 0.10750 0.10944 0.11231 0.13535 0.13535 Eigenvalues --- 0.13598 0.13598 0.14969 0.16734 0.17593 Eigenvalues --- 0.25177 0.25760 0.26629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.30725867D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51278 -0.68120 0.19013 -0.02171 Iteration 1 RMS(Cart)= 0.00150742 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000132 ClnCor: largest displacement from symmetrization is 5.25D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95730 -0.00011 -0.00030 -0.00012 -0.00042 3.95688 R2 4.29901 -0.00006 -0.00098 0.00046 -0.00051 4.29850 R3 4.34257 0.00005 -0.00020 0.00081 0.00061 4.34319 R4 4.34257 0.00005 -0.00020 0.00081 0.00061 4.34319 R5 3.95730 -0.00011 -0.00030 -0.00012 -0.00042 3.95688 R6 4.29901 -0.00006 -0.00098 0.00046 -0.00052 4.29850 R7 4.34257 0.00005 -0.00020 0.00081 0.00061 4.34319 R8 4.34257 0.00005 -0.00020 0.00081 0.00061 4.34319 A1 2.12224 -0.00010 -0.00100 -0.00036 -0.00136 2.12088 A2 1.91696 0.00004 0.00010 0.00007 0.00017 1.91713 A3 1.91696 0.00004 0.00010 0.00007 0.00017 1.91713 A4 1.92756 0.00008 0.00063 0.00032 0.00095 1.92852 A5 1.92756 0.00008 0.00063 0.00032 0.00095 1.92852 A6 1.57492 -0.00015 -0.00022 -0.00040 -0.00062 1.57430 A7 2.12224 -0.00010 -0.00100 -0.00036 -0.00136 2.12088 A8 1.91696 0.00004 0.00010 0.00007 0.00017 1.91713 A9 1.91696 0.00004 0.00010 0.00007 0.00017 1.91713 A10 1.92756 0.00008 0.00063 0.00032 0.00095 1.92852 A11 1.92756 0.00008 0.00063 0.00032 0.00095 1.92852 A12 1.57492 -0.00015 -0.00022 -0.00040 -0.00062 1.57430 A13 1.56667 0.00015 0.00022 0.00040 0.00062 1.56729 A14 1.56667 0.00015 0.00022 0.00040 0.00062 1.56729 D1 -1.94141 0.00001 0.00001 0.00004 0.00005 -1.94136 D2 1.95438 0.00004 0.00074 0.00020 0.00094 1.95532 D3 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 D4 1.94141 -0.00001 -0.00001 -0.00004 -0.00005 1.94136 D5 -1.95438 -0.00004 -0.00074 -0.00020 -0.00094 -1.95532 D6 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 D7 -1.94139 0.00001 -0.00008 0.00011 0.00003 -1.94137 D8 1.95440 0.00004 0.00066 0.00026 0.00091 1.95532 D9 0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00000 D10 1.94139 -0.00001 0.00008 -0.00011 -0.00003 1.94137 D11 -1.95440 -0.00004 -0.00066 -0.00026 -0.00091 -1.95532 D12 -0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004627 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-5.359953D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622231 0.016945 2 13 0 0.000000 1.622196 -0.017202 3 17 0 0.000000 2.648414 1.807969 4 17 0 0.000000 -2.648442 -1.808231 5 35 0 0.000000 -2.729720 2.003798 6 35 0 0.000000 2.729678 -2.004058 7 17 0 -1.627999 -0.000017 -0.000126 8 17 0 1.627999 -0.000017 -0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244607 0.000000 3 Cl 4.631002 2.093890 0.000000 4 Cl 2.093890 4.630997 6.413547 0.000000 5 Br 2.274669 4.798293 5.381699 3.812894 0.000000 6 Br 4.798288 2.274668 3.812893 5.381685 6.772587 7 Cl 2.298315 2.298315 3.596356 3.596356 3.757309 8 Cl 2.298315 2.298315 3.596356 3.596356 3.757309 6 7 8 6 Br 0.000000 7 Cl 3.757308 0.000000 8 Cl 3.757308 3.255999 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000002 1.622303 0.000000 2 13 0 -0.000003 -1.622304 0.000000 3 17 0 -1.835875 -2.629254 0.000000 4 17 0 1.835878 2.629246 0.000000 5 35 0 -1.975083 2.750644 0.000000 6 35 0 1.975086 -2.750638 0.000000 7 17 0 -0.000003 -0.000001 1.627999 8 17 0 -0.000003 -0.000001 -1.627999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235235 0.2264919 0.1892003 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 823.9362649323 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= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.61D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951858 0.000000 0.000000 -0.306539 Ang= -35.70 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41630087 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000041827 -0.000013062 2 13 0.000000000 0.000041753 0.000013222 3 17 0.000000000 -0.000005394 -0.000021983 4 17 0.000000000 0.000005394 0.000022019 5 35 0.000000000 -0.000008424 -0.000001241 6 35 0.000000000 0.000008541 0.000001044 7 17 0.000066409 -0.000000021 0.000000001 8 17 -0.000066409 -0.000000021 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066409 RMS 0.000024007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076152 RMS 0.000028821 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= -2.09D-06 DEPred=-5.36D-07 R= 3.90D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-03 DXNew= 1.4270D+00 1.1537D-02 Trust test= 3.90D+00 RLast= 3.85D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05070 0.07399 0.08882 0.09466 Eigenvalues --- 0.10748 0.10946 0.11080 0.13527 0.13527 Eigenvalues --- 0.13595 0.13595 0.13678 0.16734 0.17593 Eigenvalues --- 0.19374 0.25662 0.25760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.14242501D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31136 -0.19930 -0.21997 0.14264 -0.03474 Iteration 1 RMS(Cart)= 0.00052342 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95688 -0.00002 -0.00035 0.00016 -0.00019 3.95669 R2 4.29850 0.00000 0.00000 -0.00004 -0.00004 4.29846 R3 4.34319 -0.00001 -0.00001 -0.00002 -0.00003 4.34315 R4 4.34319 -0.00001 -0.00001 -0.00002 -0.00003 4.34315 R5 3.95688 -0.00002 -0.00035 0.00016 -0.00019 3.95669 R6 4.29850 0.00000 0.00000 -0.00003 -0.00004 4.29846 R7 4.34319 -0.00001 -0.00001 -0.00002 -0.00003 4.34315 R8 4.34319 -0.00001 -0.00001 -0.00002 -0.00003 4.34315 A1 2.12088 -0.00002 -0.00020 -0.00002 -0.00023 2.12065 A2 1.91713 0.00002 0.00002 0.00006 0.00008 1.91721 A3 1.91713 0.00002 0.00002 0.00006 0.00008 1.91721 A4 1.92852 0.00002 0.00027 -0.00001 0.00027 1.92879 A5 1.92852 0.00002 0.00027 -0.00001 0.00027 1.92879 A6 1.57430 -0.00008 -0.00045 -0.00009 -0.00054 1.57376 A7 2.12088 -0.00002 -0.00020 -0.00002 -0.00023 2.12065 A8 1.91713 0.00002 0.00002 0.00006 0.00008 1.91721 A9 1.91713 0.00002 0.00002 0.00006 0.00008 1.91721 A10 1.92852 0.00002 0.00027 -0.00001 0.00027 1.92879 A11 1.92852 0.00002 0.00027 -0.00001 0.00027 1.92879 A12 1.57430 -0.00008 -0.00045 -0.00009 -0.00054 1.57376 A13 1.56729 0.00008 0.00045 0.00009 0.00054 1.56784 A14 1.56729 0.00008 0.00045 0.00009 0.00054 1.56784 D1 -1.94136 0.00001 0.00016 -0.00005 0.00011 -1.94125 D2 1.95532 0.00000 0.00017 -0.00006 0.00011 1.95543 D3 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D4 1.94136 -0.00001 -0.00016 0.00005 -0.00011 1.94125 D5 -1.95532 0.00000 -0.00017 0.00006 -0.00011 -1.95543 D6 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D7 -1.94137 0.00001 0.00014 -0.00002 0.00012 -1.94125 D8 1.95532 0.00000 0.00015 -0.00003 0.00011 1.95543 D9 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D10 1.94137 -0.00001 -0.00014 0.00002 -0.00012 1.94125 D11 -1.95532 0.00000 -0.00015 0.00003 -0.00011 -1.95543 D12 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001463 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-9.053876D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0939 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2747 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2983 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0939 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2747 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2983 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2983 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.5173 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.8434 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8434 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.4959 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.4959 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.2008 -DE/DX = -0.0001 ! ! A7 A(3,2,6) 121.5173 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8434 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.8434 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.4959 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.4959 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.2008 -DE/DX = -0.0001 ! ! A13 A(1,7,2) 89.7992 -DE/DX = 0.0001 ! ! A14 A(1,8,2) 89.7992 -DE/DX = 0.0001 ! ! D1 D(4,1,7,2) -111.2318 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) 112.0316 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 111.2318 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -112.0316 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0001 -DE/DX = 0.0 ! ! D7 D(3,2,7,1) -111.2321 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 112.0313 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0001 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 111.2321 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -112.0313 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622231 0.016945 2 13 0 0.000000 1.622196 -0.017202 3 17 0 0.000000 2.648414 1.807969 4 17 0 0.000000 -2.648442 -1.808231 5 35 0 0.000000 -2.729720 2.003798 6 35 0 0.000000 2.729678 -2.004058 7 17 0 -1.627999 -0.000017 -0.000126 8 17 0 1.627999 -0.000017 -0.000126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244607 0.000000 3 Cl 4.631002 2.093890 0.000000 4 Cl 2.093890 4.630997 6.413547 0.000000 5 Br 2.274669 4.798293 5.381699 3.812894 0.000000 6 Br 4.798288 2.274668 3.812893 5.381685 6.772587 7 Cl 2.298315 2.298315 3.596356 3.596356 3.757309 8 Cl 2.298315 2.298315 3.596356 3.596356 3.757309 6 7 8 6 Br 0.000000 7 Cl 3.757308 0.000000 8 Cl 3.757308 3.255999 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000002 1.622303 0.000000 2 13 0 -0.000003 -1.622304 0.000000 3 17 0 -1.835875 -2.629254 0.000000 4 17 0 1.835878 2.629246 0.000000 5 35 0 -1.975083 2.750644 0.000000 6 35 0 1.975086 -2.750638 0.000000 7 17 0 -0.000003 -0.000001 1.627999 8 17 0 -0.000003 -0.000001 -1.627999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235235 0.2264919 0.1892003 ********************************************************************** 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 -- -101.59185-101.59183-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52757 -9.52752 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28120 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25134 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88777 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50849 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42996 -0.41245 -0.40891 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04775 -0.03203 0.01407 0.01958 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05060 0.08431 0.11540 Alpha virt. eigenvalues -- 0.13244 0.14622 0.15180 0.16949 0.18326 Alpha virt. eigenvalues -- 0.19626 0.27899 0.32942 0.33014 0.33246 Alpha virt. eigenvalues -- 0.33677 0.35194 0.37258 0.37426 0.37830 Alpha virt. eigenvalues -- 0.41231 0.43391 0.44136 0.47424 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52525 0.53268 0.53314 0.53576 Alpha virt. eigenvalues -- 0.54340 0.55208 0.55377 0.58850 0.61786 Alpha virt. eigenvalues -- 0.61948 0.63474 0.63955 0.64571 0.64672 Alpha virt. eigenvalues -- 0.67042 0.68874 0.74313 0.79826 0.80541 Alpha virt. eigenvalues -- 0.81844 0.84455 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89807 0.95093 0.95463 Alpha virt. eigenvalues -- 0.96888 0.97983 1.05143 1.06564 1.09191 Alpha virt. eigenvalues -- 1.14449 1.25517 1.25840 19.29842 19.41036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291177 -0.044117 -0.004639 0.419831 0.448311 -0.001667 2 Al -0.044117 11.291177 0.419831 -0.004639 -0.001667 0.448311 3 Cl -0.004639 0.419831 16.823124 -0.000003 0.000001 -0.017302 4 Cl 0.419831 -0.004639 -0.000003 16.823124 -0.017302 0.000001 5 Br 0.448311 -0.001667 0.000001 -0.017302 6.756533 -0.000003 6 Br -0.001667 0.448311 -0.017302 0.000001 -0.000003 6.756533 7 Cl 0.199113 0.199113 -0.018511 -0.018511 -0.018022 -0.018022 8 Cl 0.199113 0.199113 -0.018511 -0.018511 -0.018022 -0.018022 7 8 1 Al 0.199113 0.199113 2 Al 0.199113 0.199113 3 Cl -0.018511 -0.018511 4 Cl -0.018511 -0.018511 5 Br -0.018022 -0.018022 6 Br -0.018022 -0.018022 7 Cl 16.883797 -0.049895 8 Cl -0.049895 16.883797 Mulliken charges: 1 1 Al 0.492879 2 Al 0.492878 3 Cl -0.183990 4 Cl -0.183990 5 Br -0.149828 6 Br -0.149828 7 Cl -0.159061 8 Cl -0.159061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492879 2 Al 0.492878 3 Cl -0.183990 4 Cl -0.183990 5 Br -0.149828 6 Br -0.149828 7 Cl -0.159061 8 Cl -0.159061 Electronic spatial extent (au): = 2636.6731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6756 YY= -116.8601 ZZ= -102.9055 XY= 0.5868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1952 YY= -5.3797 ZZ= 8.5749 XY= 0.5868 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0002 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.9568 YYYY= -3093.6355 ZZZZ= -521.6866 XXXY= 130.6751 XXXZ= 0.0000 YYYX= 137.5592 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3518 XXZZ= -322.4509 YYZZ= -572.1960 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6880 N-N= 8.239362649323D+02 E-N=-7.231298901274D+03 KE= 2.329923439543D+03 Symmetry A' KE= 1.735906945319D+03 Symmetry A" KE= 5.940164942246D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-Nov-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=cards\\Al2Cl4Br2 Isomer 2 Optimisation\\0,1\Al,0.,-1.6222309762 ,0.0169447008\Al,0.,1.6221963495,-0.0172020688\Cl,0.,2.6484142701,1.80 79693124\Cl,0.,-2.6484421743,-1.808230554\Br,0.,-2.7297204088,2.003797 5304\Br,0.,2.7296783165,-2.0040580875\Cl,-1.6279994376,-0.0000171934,- 0.0001259967\Cl,1.6279994376,-0.0000171934,-0.0001259967\\Version=ES64 L-G09RevD.01\State=1-A'\HF=-2352.4163009\RMSD=3.484e-09\RMSF=2.401e-05 \Dipole=0.,0.0000004,0.0000014\Quadrupole=6.3752332,-3.9903405,-2.3848 927,0.,0.,0.4532676\PG=CS [SG(Al2Br2Cl2),X(Cl2)]\\@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 4 minutes 45.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 17:48:34 2014.