Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66692/Gau-24219.inp -scrdir=/home/scan-user-1/run/66692/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2975119.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ alcl4br2 optimisation isomer 2 ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0.94584 1.31837 0. Al -0.94652 -1.31895 0. Br 0.00097 -3.38684 0. Cl -0.00027 -0.00025 1.62746 Cl -0.00027 -0.00025 -1.62746 Cl -3.02492 -1.06632 0. Cl 3.02452 1.06722 0. Br -0.00027 3.38686 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2984 estimate D2E/DX2 ! ! R2 R(1,5) 2.2984 estimate D2E/DX2 ! ! R3 R(1,7) 2.0938 estimate D2E/DX2 ! ! R4 R(1,8) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2746 estimate D2E/DX2 ! ! R6 R(2,4) 2.2985 estimate D2E/DX2 ! ! R7 R(2,5) 2.2985 estimate D2E/DX2 ! ! R8 R(2,6) 2.0937 estimate D2E/DX2 ! ! A1 A(4,1,5) 90.1599 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.8678 estimate D2E/DX2 ! ! A3 A(4,1,8) 110.5187 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.8678 estimate D2E/DX2 ! ! A5 A(5,1,8) 110.5187 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.4683 estimate D2E/DX2 ! ! A7 A(3,2,4) 110.4933 estimate D2E/DX2 ! ! A8 A(3,2,5) 110.4933 estimate D2E/DX2 ! ! A9 A(3,2,6) 121.5473 estimate D2E/DX2 ! ! A10 A(4,2,5) 90.1547 estimate D2E/DX2 ! ! A11 A(4,2,6) 109.8433 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.8433 estimate D2E/DX2 ! ! A13 A(1,4,2) 89.8427 estimate D2E/DX2 ! ! A14 A(1,5,2) 89.8427 estimate D2E/DX2 ! ! D1 D(5,1,4,2) -0.0017 estimate D2E/DX2 ! ! D2 D(7,1,4,2) -111.2475 estimate D2E/DX2 ! ! D3 D(8,1,4,2) 112.0414 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 0.0017 estimate D2E/DX2 ! ! D5 D(7,1,5,2) 111.2475 estimate D2E/DX2 ! ! D6 D(8,1,5,2) -112.0414 estimate D2E/DX2 ! ! D7 D(3,2,4,1) 112.0113 estimate D2E/DX2 ! ! D8 D(5,2,4,1) 0.0017 estimate D2E/DX2 ! ! D9 D(6,2,4,1) -111.2123 estimate D2E/DX2 ! ! D10 D(3,2,5,1) -112.0113 estimate D2E/DX2 ! ! D11 D(4,2,5,1) -0.0017 estimate D2E/DX2 ! ! D12 D(6,2,5,1) 111.2123 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 0.945838 1.318372 0.000000 2 13 0 -0.946517 -1.318949 0.000000 3 35 0 0.000974 -3.386838 0.000000 4 17 0 -0.000268 -0.000248 1.627458 5 17 0 -0.000268 -0.000248 -1.627458 6 17 0 -3.024920 -1.066315 0.000000 7 17 0 3.024521 1.067215 0.000000 8 35 0 -0.000268 3.386856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245993 0.000000 3 Br 4.799143 2.274622 0.000000 4 Cl 2.298368 2.298473 3.757341 0.000000 5 Cl 2.298368 2.298473 3.757341 3.254916 0.000000 6 Cl 4.631809 2.093701 3.813248 3.596337 3.596337 7 Cl 2.093801 4.632809 5.383347 3.596866 3.596866 8 Br 2.274586 4.799999 6.773694 3.757804 3.757804 6 7 8 6 Cl 0.000000 7 Cl 6.414646 0.000000 8 Br 5.383238 3.811835 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 0.945838 1.318372 0.000000 2 13 0 -0.946517 -1.318949 0.000000 3 35 0 0.000974 -3.386838 0.000000 4 17 0 -0.000268 -0.000248 1.627458 5 17 0 -0.000268 -0.000248 -1.627458 6 17 0 -3.024920 -1.066315 0.000000 7 17 0 3.024521 1.067215 0.000000 8 35 0 -0.000268 3.386856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236402 0.2264042 0.1891324 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8948169695 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F 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 NBF= 82 42 NBsUse= 124 1.00D-06 NBFU= 82 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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'. 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. Keep R1 ints in memory in canonical form, NReq=37523970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41631606 A.U. after 12 cycles Convg = 0.5710D-08 -V/T = 2.0097 ********************************************************************** 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 -- -101.59179-101.59177-101.53727-101.53721 -56.16350 Alpha occ. eigenvalues -- -56.16346 -9.52751 -9.52746 -9.47104 -9.47097 Alpha occ. eigenvalues -- -7.28549 -7.28547 -7.28461 -7.28460 -7.28118 Alpha occ. eigenvalues -- -7.28114 -7.23066 -7.23059 -7.22600 -7.22593 Alpha occ. eigenvalues -- -7.22578 -7.22571 -4.25133 -4.25129 -2.80533 Alpha occ. eigenvalues -- -2.80529 -2.80453 -2.80448 -2.80282 -2.80278 Alpha occ. eigenvalues -- -0.91059 -0.88770 -0.83730 -0.83556 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51118 -0.50840 -0.46387 -0.43346 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40893 -0.40136 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03208 0.01406 0.01977 Alpha virt. eigenvalues -- 0.02802 0.03041 0.05050 0.08434 0.11546 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15188 0.16967 0.18324 Alpha virt. eigenvalues -- 0.19610 0.27907 0.32942 0.33019 0.33246 Alpha virt. eigenvalues -- 0.33680 0.35198 0.37258 0.37429 0.37833 Alpha virt. eigenvalues -- 0.41238 0.43370 0.44141 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52523 0.53260 0.53313 0.53583 Alpha virt. eigenvalues -- 0.54348 0.55215 0.55373 0.58854 0.61789 Alpha virt. eigenvalues -- 0.61941 0.63473 0.63954 0.64571 0.64673 Alpha virt. eigenvalues -- 0.67043 0.68870 0.74329 0.79837 0.80543 Alpha virt. eigenvalues -- 0.81853 0.84458 0.84681 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86735 0.89808 0.95094 0.95464 Alpha virt. eigenvalues -- 0.96892 0.97990 1.05148 1.06553 1.09193 Alpha virt. eigenvalues -- 1.14450 1.25523 1.25845 19.29817 19.41005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291160 -0.044258 -0.001676 0.199091 0.199091 -0.004644 2 Al -0.044258 11.291102 0.448354 0.199063 0.199063 0.419920 3 Br -0.001676 0.448354 6.756404 -0.018022 -0.018022 -0.017283 4 Cl 0.199091 0.199063 -0.018022 16.884231 -0.050000 -0.018508 5 Cl 0.199091 0.199063 -0.018022 -0.050000 16.884231 -0.018508 6 Cl -0.004644 0.419920 -0.017283 -0.018508 -0.018508 16.822858 7 Cl 0.419889 -0.004646 0.000002 -0.018483 -0.018483 -0.000003 8 Br 0.448399 -0.001686 -0.000003 -0.018003 -0.018003 0.000002 7 8 1 Al 0.419889 0.448399 2 Al -0.004646 -0.001686 3 Br 0.000002 -0.000003 4 Cl -0.018483 -0.018003 5 Cl -0.018483 -0.018003 6 Cl -0.000003 0.000002 7 Cl 16.823015 -0.017353 8 Br -0.017353 6.756421 Mulliken atomic charges: 1 1 Al 0.492949 2 Al 0.493088 3 Br -0.149753 4 Cl -0.159369 5 Cl -0.159369 6 Cl -0.183835 7 Cl -0.183936 8 Br -0.149774 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492949 2 Al 0.493088 3 Br -0.149753 4 Cl -0.159369 5 Cl -0.159369 6 Cl -0.183835 7 Cl -0.183936 8 Br -0.149774 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2637.2799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -0.0046 Z= 0.0000 Tot= 0.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8553 YY= -116.6700 ZZ= -102.9115 XY= -0.8463 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3764 YY= -5.1911 ZZ= 8.5674 XY= -0.8463 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0114 YYY= -0.0244 ZZZ= 0.0000 XYY= -0.0082 XXY= -0.0156 XXZ= 0.0000 XZZ= 0.0056 YZZ= -0.0024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1719.0961 YYYY= -2782.4234 ZZZZ= -521.5006 XXXY= -371.2766 XXXZ= 0.0000 YYYX= -363.4932 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8940 XXZZ= -364.0601 YYZZ= -530.7373 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.8065 N-N= 8.238948169695D+02 E-N=-7.231217836866D+03 KE= 2.329923676477D+03 Symmetry A' KE= 1.735906347860D+03 Symmetry A" KE= 5.940173286171D+02 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 0.000022978 -0.000016421 0.000000000 2 13 0.000042078 0.000049305 0.000000000 3 35 -0.000020393 -0.000006069 0.000000000 4 17 0.000001576 0.000001375 -0.000015952 5 17 0.000001576 0.000001375 0.000015952 6 17 -0.000009365 -0.000010190 0.000000000 7 17 -0.000017205 -0.000027937 0.000000000 8 35 -0.000021244 0.000008561 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049305 RMS 0.000017984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045658 RMS 0.000016560 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 0.10139 0.11443 0.11444 0.13516 Eigenvalues --- 0.13520 0.13584 0.13588 0.14719 0.14719 Eigenvalues --- 0.14873 0.15700 0.16106 0.16745 0.18100 Eigenvalues --- 0.25000 0.25737 0.25744 RFO step: Lambda=-5.40301129D-08 EMin= 2.30000002D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34329 -0.00002 0.00000 -0.00012 -0.00012 4.34317 R2 4.34329 -0.00002 0.00000 -0.00012 -0.00012 4.34317 R3 3.95671 -0.00002 0.00000 -0.00006 -0.00006 3.95665 R4 4.29835 0.00002 0.00000 0.00017 0.00017 4.29851 R5 4.29841 0.00000 0.00000 -0.00001 -0.00001 4.29841 R6 4.34348 -0.00002 0.00000 -0.00013 -0.00013 4.34335 R7 4.34348 -0.00002 0.00000 -0.00013 -0.00013 4.34335 R8 3.95652 0.00001 0.00000 0.00002 0.00002 3.95654 A1 1.57359 0.00001 0.00000 0.00005 0.00005 1.57364 A2 1.91755 -0.00002 0.00000 -0.00011 -0.00011 1.91745 A3 1.92892 -0.00002 0.00000 -0.00008 -0.00008 1.92884 A4 1.91755 -0.00002 0.00000 -0.00011 -0.00011 1.91745 A5 1.92892 -0.00002 0.00000 -0.00008 -0.00008 1.92884 A6 2.12002 0.00005 0.00000 0.00025 0.00025 2.12028 A7 1.92847 0.00001 0.00000 0.00006 0.00006 1.92853 A8 1.92847 0.00001 0.00000 0.00006 0.00006 1.92853 A9 2.12140 -0.00003 0.00000 -0.00019 -0.00019 2.12121 A10 1.57350 0.00001 0.00000 0.00006 0.00006 1.57356 A11 1.91713 0.00001 0.00000 0.00004 0.00004 1.91717 A12 1.91713 0.00001 0.00000 0.00004 0.00004 1.91717 A13 1.56805 -0.00001 0.00000 -0.00006 -0.00006 1.56800 A14 1.56805 -0.00001 0.00000 -0.00006 -0.00006 1.56800 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -1.94164 0.00002 0.00000 0.00014 0.00014 -1.94150 D3 1.95549 -0.00001 0.00000 -0.00005 -0.00005 1.95544 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 1.94164 -0.00002 0.00000 -0.00014 -0.00014 1.94150 D6 -1.95549 0.00001 0.00000 0.00005 0.00005 -1.95544 D7 1.95497 0.00002 0.00000 0.00007 0.00007 1.95504 D8 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D9 -1.94102 -0.00001 0.00000 -0.00010 -0.00010 -1.94112 D10 -1.95497 -0.00002 0.00000 -0.00007 -0.00007 -1.95504 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 1.94102 0.00001 0.00000 0.00010 0.00010 1.94112 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-2.701528D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2984 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2984 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2985 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2985 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0937 -DE/DX = 0.0 ! ! A1 A(4,1,5) 90.1599 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.8678 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.5187 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.8678 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5187 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.4683 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.4933 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.4933 -DE/DX = 0.0 ! ! A9 A(3,2,6) 121.5473 -DE/DX = 0.0 ! ! A10 A(4,2,5) 90.1547 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.8433 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.8433 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.8427 -DE/DX = 0.0 ! ! A14 A(1,5,2) 89.8427 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -0.0017 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) -111.2475 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) 112.0414 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) 0.0017 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) 111.2475 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) -112.0414 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 112.0113 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) 0.0017 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) -111.2123 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) -112.0113 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) -0.0017 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) 111.2123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.945838 1.318372 0.000000 2 13 0 -0.946517 -1.318949 0.000000 3 35 0 0.000974 -3.386838 0.000000 4 17 0 -0.000268 -0.000248 1.627458 5 17 0 -0.000268 -0.000248 -1.627458 6 17 0 -3.024920 -1.066315 0.000000 7 17 0 3.024521 1.067215 0.000000 8 35 0 -0.000268 3.386856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245993 0.000000 3 Br 4.799143 2.274622 0.000000 4 Cl 2.298368 2.298473 3.757341 0.000000 5 Cl 2.298368 2.298473 3.757341 3.254916 0.000000 6 Cl 4.631809 2.093701 3.813248 3.596337 3.596337 7 Cl 2.093801 4.632809 5.383347 3.596866 3.596866 8 Br 2.274586 4.799999 6.773694 3.757804 3.757804 6 7 8 6 Cl 0.000000 7 Cl 6.414646 0.000000 8 Br 5.383238 3.811835 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 0.945838 1.318372 0.000000 2 13 0 -0.946517 -1.318949 0.000000 3 35 0 0.000974 -3.386838 0.000000 4 17 0 -0.000268 -0.000248 1.627458 5 17 0 -0.000268 -0.000248 -1.627458 6 17 0 -3.024920 -1.066315 0.000000 7 17 0 3.024521 1.067215 0.000000 8 35 0 -0.000268 3.386856 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236402 0.2264042 0.1891324 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\alcl4br2 op timisation isomer 2\\0,1\Al,0.945838,1.318372,0.\Al,-0.946517,-1.31894 9,0.\Br,0.000974,-3.386838,0.\Cl,-0.000268,-0.000248,1.627458\Cl,-0.00 0268,-0.000248,-1.627458\Cl,-3.02492,-1.066315,0.\Cl,3.024521,1.067215 ,0.\Br,-0.000268,3.386856,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=- 2352.4163161\RMSD=5.710e-09\RMSF=1.798e-05\Dipole=-0.0014469,-0.001812 ,0.\Quadrupole=-2.5102443,-3.8594249,6.3696692,-0.6291783,0.,0.\PG=CS [SG(Al2Br2Cl2),X(Cl2)]\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 0 minutes 54.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 14:47:48 2012.