Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103565/Gau-9427.inp" -scrdir="/home/scan-user-1/run/103565/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9428. 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 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8440052.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 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 optimisation2 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.6094 1.50381 0. Al -0.6094 -1.50381 0. Cl 0. 0. 1.62743 Cl 0. 0. -1.62743 Cl -2.68952 -1.74742 0. Br 0.79681 -3.29203 0. Br -0.79681 3.29203 0. Cl 2.68952 1.74742 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,7) 2.2749 estimate D2E/DX2 ! ! R4 R(1,8) 2.0943 estimate D2E/DX2 ! ! R5 R(2,3) 2.2981 estimate D2E/DX2 ! ! R6 R(2,4) 2.2981 estimate D2E/DX2 ! ! R7 R(2,5) 2.0943 estimate D2E/DX2 ! ! R8 R(2,6) 2.2749 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1705 estimate D2E/DX2 ! ! A2 A(3,1,7) 110.5154 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8458 estimate D2E/DX2 ! ! A4 A(4,1,7) 110.5154 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.8458 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.5009 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1705 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.8458 estimate D2E/DX2 ! ! A9 A(3,2,6) 110.5154 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.8458 estimate D2E/DX2 ! ! A11 A(4,2,6) 110.5154 estimate D2E/DX2 ! ! A12 A(5,2,6) 121.5009 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8295 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8295 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 112.0432 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -111.2231 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,4,2) -112.0432 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 111.2231 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -111.2231 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 112.0432 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 111.2231 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -112.0432 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 0.609405 1.503811 0.000000 2 13 0 -0.609405 -1.503811 0.000000 3 17 0 0.000000 0.000000 1.627433 4 17 0 0.000000 0.000000 -1.627433 5 17 0 -2.689517 -1.747421 0.000000 6 35 0 0.796805 -3.292031 0.000000 7 35 0 -0.796805 3.292031 0.000000 8 17 0 2.689517 1.747421 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245195 0.000000 3 Cl 2.298121 2.298121 0.000000 4 Cl 2.298121 2.298121 3.254866 0.000000 5 Cl 4.631781 2.094329 3.596598 3.596598 0.000000 6 Br 4.799502 2.274897 3.757779 3.757779 3.813170 7 Br 2.274897 4.799502 3.757779 3.757779 5.383161 8 Cl 2.094329 4.631781 3.596598 3.596598 6.414664 6 7 8 6 Br 0.000000 7 Br 6.774176 0.000000 8 Cl 5.383161 3.813170 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622597 0.000000 2 13 0 0.000000 -1.622597 0.000000 3 17 0 0.000000 0.000000 1.627433 4 17 0 0.000000 0.000000 -1.627433 5 17 0 -1.836339 -2.629608 0.000000 6 35 0 1.974873 -2.751771 0.000000 7 35 0 -1.974873 2.751771 0.000000 8 17 0 1.836339 2.629608 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235615 0.2263962 0.1891188 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 17 No pseudopotential on this center. 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8898755545 Hartrees. Warning! Br atom 6 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= 4 SFac= 4.00D+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. 4 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= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41630078 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59189-101.59186-101.53721-101.53721 -56.16355 Alpha occ. eigenvalues -- -56.16354 -9.52761 -9.52756 -9.47097 -9.47095 Alpha occ. eigenvalues -- -7.28559 -7.28557 -7.28471 -7.28470 -7.28127 Alpha occ. eigenvalues -- -7.28124 -7.23059 -7.23059 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22571 -7.22570 -4.25138 -4.25136 -2.80537 Alpha occ. eigenvalues -- -2.80536 -2.80458 -2.80454 -2.80286 -2.80285 Alpha occ. eigenvalues -- -0.91071 -0.88782 -0.83722 -0.83548 -0.78030 Alpha occ. eigenvalues -- -0.77930 -0.51125 -0.50851 -0.46396 -0.43353 Alpha occ. eigenvalues -- -0.42994 -0.41242 -0.40891 -0.40145 -0.38858 Alpha occ. eigenvalues -- -0.37179 -0.35659 -0.35268 -0.34929 -0.34821 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06394 -0.04779 -0.03210 0.01403 0.01965 Alpha virt. eigenvalues -- 0.02801 0.03029 0.05049 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15174 0.16952 0.18322 Alpha virt. eigenvalues -- 0.19616 0.27898 0.32948 0.33013 0.33251 Alpha virt. eigenvalues -- 0.33672 0.35197 0.37263 0.37426 0.37827 Alpha virt. eigenvalues -- 0.41236 0.43383 0.44140 0.47429 0.47871 Alpha virt. eigenvalues -- 0.49370 0.52520 0.53268 0.53310 0.53578 Alpha virt. eigenvalues -- 0.54337 0.55198 0.55375 0.58850 0.61784 Alpha virt. eigenvalues -- 0.61938 0.63462 0.63947 0.64561 0.64670 Alpha virt. eigenvalues -- 0.67031 0.68874 0.74309 0.79830 0.80539 Alpha virt. eigenvalues -- 0.81846 0.84454 0.84686 0.84806 0.85501 Alpha virt. eigenvalues -- 0.85656 0.86734 0.89807 0.95082 0.95454 Alpha virt. eigenvalues -- 0.96881 0.97978 1.05150 1.06558 1.09195 Alpha virt. eigenvalues -- 1.14459 1.25495 1.25817 19.29761 19.40975 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291052 -0.044105 0.199151 0.199151 -0.004637 -0.001681 2 Al -0.044105 11.291052 0.199151 0.199151 0.419686 0.448252 3 Cl 0.199151 0.199151 16.883677 -0.050005 -0.018502 -0.018001 4 Cl 0.199151 0.199151 -0.050005 16.883677 -0.018502 -0.018001 5 Cl -0.004637 0.419686 -0.018502 -0.018502 16.823534 -0.017302 6 Br -0.001681 0.448252 -0.018001 -0.018001 -0.017302 6.756625 7 Br 0.448252 -0.001681 -0.018001 -0.018001 0.000001 -0.000003 8 Cl 0.419686 -0.004637 -0.018502 -0.018502 -0.000003 0.000001 7 8 1 Al 0.448252 0.419686 2 Al -0.001681 -0.004637 3 Cl -0.018001 -0.018502 4 Cl -0.018001 -0.018502 5 Cl 0.000001 -0.000003 6 Br -0.000003 0.000001 7 Br 6.756625 -0.017302 8 Cl -0.017302 16.823534 Mulliken charges: 1 1 Al 0.493132 2 Al 0.493132 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.184276 6 Br -0.149890 7 Br -0.149890 8 Cl -0.184276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493132 2 Al 0.493132 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.184276 6 Br -0.149890 7 Br -0.149890 8 Cl -0.184276 Electronic spatial extent (au): = 2637.2598 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= -114.6826 YY= -116.8783 ZZ= -102.9047 XY= 0.5780 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1940 YY= -5.3898 ZZ= 8.5838 XY= 0.5780 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1363.1254 YYYY= -3095.4980 ZZZZ= -521.4265 XXXY= 130.6320 XXXZ= 0.0000 YYYX= 137.4908 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6943 XXZZ= -322.4281 YYZZ= -572.4241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6850 N-N= 8.238898755545D+02 E-N=-7.231203971514D+03 KE= 2.329922441711D+03 Symmetry AG KE= 1.006871380047D+03 Symmetry BG KE= 1.577371979029D+02 Symmetry AU KE= 4.362804110177D+02 Symmetry BU KE= 7.290334527435D+02 4 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 0.000139312 0.000099581 0.000000000 2 13 -0.000139312 -0.000099581 0.000000000 3 17 0.000000000 0.000000000 0.000029715 4 17 0.000000000 0.000000000 -0.000029715 5 17 0.000162955 0.000015482 0.000000000 6 35 -0.000039084 0.000051066 0.000000000 7 35 0.000039084 -0.000051066 0.000000000 8 17 -0.000162955 -0.000015482 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162955 RMS 0.000071377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163281 RMS 0.000043407 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10136 0.11435 0.11435 0.13520 Eigenvalues --- 0.13520 0.13590 0.13590 0.14730 0.14730 Eigenvalues --- 0.14880 0.15710 0.16104 0.16743 0.18101 Eigenvalues --- 0.25000 0.25696 0.25696 RFO step: Lambda=-2.96616063D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.50D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34282 0.00002 0.00000 0.00016 0.00016 4.34298 R2 4.34282 0.00002 0.00000 0.00016 0.00016 4.34298 R3 4.29893 -0.00006 0.00000 -0.00057 -0.00057 4.29837 R4 3.95771 -0.00016 0.00000 -0.00064 -0.00064 3.95707 R5 4.34282 0.00002 0.00000 0.00016 0.00016 4.34298 R6 4.34282 0.00002 0.00000 0.00016 0.00016 4.34298 R7 3.95771 -0.00016 0.00000 -0.00064 -0.00064 3.95707 R8 4.29893 -0.00006 0.00000 -0.00057 -0.00057 4.29837 A1 1.57377 0.00000 0.00000 -0.00002 -0.00002 1.57375 A2 1.92886 0.00000 0.00000 -0.00001 -0.00001 1.92885 A3 1.91717 0.00000 0.00000 0.00002 0.00002 1.91720 A4 1.92886 0.00000 0.00000 -0.00001 -0.00001 1.92885 A5 1.91717 0.00000 0.00000 0.00002 0.00002 1.91720 A6 2.12059 0.00000 0.00000 -0.00001 -0.00001 2.12058 A7 1.57377 0.00000 0.00000 -0.00002 -0.00002 1.57375 A8 1.91717 0.00000 0.00000 0.00002 0.00002 1.91720 A9 1.92886 0.00000 0.00000 -0.00001 -0.00001 1.92885 A10 1.91717 0.00000 0.00000 0.00002 0.00002 1.91720 A11 1.92886 0.00000 0.00000 -0.00001 -0.00001 1.92885 A12 2.12059 0.00000 0.00000 -0.00001 -0.00001 2.12058 A13 1.56782 0.00000 0.00000 0.00002 0.00002 1.56784 A14 1.56782 0.00000 0.00000 0.00002 0.00002 1.56784 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95552 0.00000 0.00000 -0.00002 -0.00002 1.95550 D3 -1.94121 0.00000 0.00000 -0.00002 -0.00002 -1.94123 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95552 0.00000 0.00000 0.00002 0.00002 -1.95550 D6 1.94121 0.00000 0.00000 0.00002 0.00002 1.94123 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94121 0.00000 0.00000 -0.00002 -0.00002 -1.94123 D9 1.95552 0.00000 0.00000 -0.00002 -0.00002 1.95550 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94121 0.00000 0.00000 0.00002 0.00002 1.94123 D12 -1.95552 0.00000 0.00000 0.00002 0.00002 -1.95550 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.483080D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2749 -DE/DX = -0.0001 ! ! R4 R(1,8) 2.0943 -DE/DX = -0.0002 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0943 -DE/DX = -0.0002 ! ! R8 R(2,6) 2.2749 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 90.1705 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.5154 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8458 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.5154 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8458 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.5009 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1705 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8458 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.5154 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8458 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.5154 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.5009 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8295 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8295 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.0432 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.2231 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) -112.0432 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 111.2231 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.2231 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 112.0432 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.2231 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -112.0432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.609405 1.503811 0.000000 2 13 0 -0.609405 -1.503811 0.000000 3 17 0 0.000000 0.000000 1.627433 4 17 0 0.000000 0.000000 -1.627433 5 17 0 -2.689517 -1.747421 0.000000 6 35 0 0.796805 -3.292031 0.000000 7 35 0 -0.796805 3.292031 0.000000 8 17 0 2.689517 1.747421 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245195 0.000000 3 Cl 2.298121 2.298121 0.000000 4 Cl 2.298121 2.298121 3.254866 0.000000 5 Cl 4.631781 2.094329 3.596598 3.596598 0.000000 6 Br 4.799502 2.274897 3.757779 3.757779 3.813170 7 Br 2.274897 4.799502 3.757779 3.757779 5.383161 8 Cl 2.094329 4.631781 3.596598 3.596598 6.414664 6 7 8 6 Br 0.000000 7 Br 6.774176 0.000000 8 Cl 5.383161 3.813170 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622597 0.000000 2 13 0 0.000000 -1.622597 0.000000 3 17 0 0.000000 0.000000 1.627433 4 17 0 0.000000 0.000000 -1.627433 5 17 0 -1.836339 -2.629608 0.000000 6 35 0 1.974873 -2.751771 0.000000 7 35 0 -1.974873 2.751771 0.000000 8 17 0 1.836339 2.629608 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235615 0.2263962 0.1891188 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\12-Dec-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al2Cl4Br2 optimisation2\\0,1\Al,0.60940459,1.50381124,0.\ Al,-0.60940459,-1.50381124,0.\Cl,0.,0.,1.627433\Cl,0.,0.,-1.627433\Cl, -2.6895168,-1.74742074,0.\Br,0.79680544,-3.29203075,0.\Br,-0.79680544, 3.29203075,0.\Cl,2.6895168,1.74742074,0.\\Version=ES64L-G09RevD.01\Sta te=1-AG\HF=-2352.4163008\RMSD=7.888e-09\RMSF=7.138e-05\Dipole=0.,0.,0. \Quadrupole=-2.3058139,-4.0760452,6.3818591,-0.2597369,0.,0.\PG=C02H [ C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\\@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 21.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 12 16:17:04 2014.