Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106940/Gau-27921.inp" -scrdir="/home/scan-user-1/run/106940/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27922. 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 6-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9026134.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 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_1_OPT_C2V -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62287 0.46275 Al 0. -1.62287 0.46275 Cl -1.62742 0. 0.46348 Cl 1.62742 0. 0.46348 Cl 0. 2.63142 2.29772 Cl 0. -2.63142 2.29772 Br 0. -2.75005 -1.51303 Br 0. 2.75005 -1.51303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 estimate D2E/DX2 ! ! R2 R(1,4) 2.2983 estimate D2E/DX2 ! ! R3 R(1,5) 2.0939 estimate D2E/DX2 ! ! R4 R(1,8) 2.2747 estimate D2E/DX2 ! ! R5 R(2,3) 2.2983 estimate D2E/DX2 ! ! R6 R(2,4) 2.2983 estimate D2E/DX2 ! ! R7 R(2,6) 2.0939 estimate D2E/DX2 ! ! R8 R(2,7) 2.2747 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1602 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8667 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.4983 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8667 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.4983 estimate D2E/DX2 ! ! A6 A(5,1,8) 121.5011 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1602 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8667 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.4983 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8667 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.4983 estimate D2E/DX2 ! ! A12 A(6,2,7) 121.5011 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8398 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8398 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0366 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.2812 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 111.9814 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0366 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.2812 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -111.9814 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0366 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 111.2812 estimate D2E/DX2 ! ! D9 D(7,2,3,1) -111.9814 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0366 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -111.2812 estimate D2E/DX2 ! ! D12 D(7,2,4,1) 111.9814 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 1.622872 0.462746 2 13 0 0.000000 -1.622872 0.462746 3 17 0 -1.627417 0.000000 0.463481 4 17 0 1.627417 0.000000 0.463481 5 17 0 0.000000 2.631418 2.297720 6 17 0 0.000000 -2.631418 2.297720 7 35 0 0.000000 -2.750051 -1.513034 8 35 0 0.000000 2.750051 -1.513034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245744 0.000000 3 Cl 2.298304 2.298304 0.000000 4 Cl 2.298304 2.298304 3.254834 0.000000 5 Cl 2.093870 4.633153 3.596842 3.596842 0.000000 6 Cl 4.633153 2.093870 3.596842 3.596842 5.262835 7 Br 4.798558 2.274696 3.757377 3.757377 6.594092 8 Br 2.274696 4.798558 3.757377 3.757377 3.812600 6 7 8 6 Cl 0.000000 7 Br 3.812600 0.000000 8 Br 6.594092 5.500101 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622872 0.462747 2 13 0 0.000000 -1.622872 0.462747 3 17 0 -1.627417 0.000000 0.463482 4 17 0 1.627417 0.000000 0.463482 5 17 0 0.000000 2.631418 2.297721 6 17 0 0.000000 -2.631418 2.297721 7 35 0 0.000000 -2.750051 -1.513033 8 35 0 0.000000 2.750051 -1.513033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369777 0.2520204 0.1961870 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 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6954130202 Hartrees. Warning! Br atom 7 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= 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627779 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53729-101.53728 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47105 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28464 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22600 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80450 -2.80282 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83724 -0.83567 -0.78012 Alpha occ. eigenvalues -- -0.77939 -0.51120 -0.50843 -0.46390 -0.43571 Alpha occ. eigenvalues -- -0.42592 -0.41235 -0.41197 -0.40141 -0.38673 Alpha occ. eigenvalues -- -0.37252 -0.35492 -0.35258 -0.35065 -0.34945 Alpha occ. eigenvalues -- -0.32287 -0.32276 -0.31967 -0.31905 Alpha virt. eigenvalues -- -0.06384 -0.04774 -0.03207 0.01411 0.01932 Alpha virt. eigenvalues -- 0.02803 0.03035 0.05135 0.08360 0.11547 Alpha virt. eigenvalues -- 0.13395 0.14620 0.14927 0.17126 0.18198 Alpha virt. eigenvalues -- 0.19690 0.27899 0.32847 0.33008 0.33485 Alpha virt. eigenvalues -- 0.33664 0.34859 0.37539 0.37718 0.37825 Alpha virt. eigenvalues -- 0.40940 0.43201 0.43772 0.47874 0.47933 Alpha virt. eigenvalues -- 0.50551 0.51312 0.52096 0.53688 0.54148 Alpha virt. eigenvalues -- 0.54374 0.55268 0.55308 0.58693 0.61790 Alpha virt. eigenvalues -- 0.61983 0.63147 0.64125 0.65066 0.65098 Alpha virt. eigenvalues -- 0.66647 0.69243 0.73909 0.79879 0.80721 Alpha virt. eigenvalues -- 0.81571 0.84435 0.84526 0.85537 0.85675 Alpha virt. eigenvalues -- 0.85748 0.86046 0.89704 0.95227 0.95311 Alpha virt. eigenvalues -- 0.97371 0.97510 1.05773 1.06495 1.09194 Alpha virt. eigenvalues -- 1.14454 1.25502 1.25826 19.16217 19.51582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289916 -0.043728 0.199015 0.199015 0.420096 -0.004522 2 Al -0.043728 11.289916 0.199015 0.199015 -0.004522 0.420096 3 Cl 0.199015 0.199015 16.884289 -0.050035 -0.018393 -0.018393 4 Cl 0.199015 0.199015 -0.050035 16.884289 -0.018393 -0.018393 5 Cl 0.420096 -0.004522 -0.018393 -0.018393 16.823471 0.000022 6 Cl -0.004522 0.420096 -0.018393 -0.018393 0.000022 16.823471 7 Br -0.002259 0.449218 -0.018084 -0.018084 -0.000003 -0.017291 8 Br 0.449218 -0.002259 -0.018084 -0.018084 -0.017291 -0.000003 7 8 1 Al -0.002259 0.449218 2 Al 0.449218 -0.002259 3 Cl -0.018084 -0.018084 4 Cl -0.018084 -0.018084 5 Cl -0.000003 -0.017291 6 Cl -0.017291 -0.000003 7 Br 6.755433 0.000004 8 Br 0.000004 6.755433 Mulliken charges: 1 1 Al 0.493250 2 Al 0.493250 3 Cl -0.159329 4 Cl -0.159329 5 Cl -0.184987 6 Cl -0.184987 7 Br -0.148934 8 Br -0.148934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493250 2 Al 0.493250 3 Cl -0.159329 4 Cl -0.159329 5 Cl -0.184987 6 Cl -0.184987 7 Br -0.148934 8 Br -0.148934 Electronic spatial extent (au): = 2834.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1894 Tot= 0.1894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9090 YY= -116.8611 ZZ= -114.4941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5124 YY= -5.4397 ZZ= -3.0727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3698 XYY= 0.0000 XXY= 0.0000 XXZ= -32.8044 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0520 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4500 YYYY= -3095.1046 ZZZZ= -1429.2540 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.3699 XXZZ= -330.7227 YYZZ= -767.7359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.256954130202D+02 E-N=-7.234815820291D+03 KE= 2.329922371148D+03 Symmetry A1 KE= 1.052371227137D+03 Symmetry A2 KE= 1.119187789891D+02 Symmetry B1 KE= 4.820983179257D+02 Symmetry B2 KE= 6.835340470971D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000001681 0.000020018 2 13 0.000000000 -0.000001681 0.000020018 3 17 -0.000004302 0.000000000 -0.000026622 4 17 0.000004302 0.000000000 -0.000026622 5 17 0.000000000 -0.000004312 0.000001987 6 17 0.000000000 0.000004312 0.000001987 7 35 0.000000000 -0.000007065 0.000004617 8 35 0.000000000 0.000007065 0.000004617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026622 RMS 0.000010102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018082 RMS 0.000009757 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 0.10138 0.11441 0.11441 0.13520 Eigenvalues --- 0.13520 0.13586 0.13586 0.14723 0.14723 Eigenvalues --- 0.14878 0.15704 0.16094 0.16754 0.18099 Eigenvalues --- 0.25000 0.25731 0.25731 RFO step: Lambda=-1.35673540D-06 EMin= 2.30000882D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00792265 RMS(Int)= 0.00002021 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ClnCor: largest displacement from symmetrization is 1.18D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34316 0.00000 0.00000 0.00002 0.00002 4.34319 R2 4.34316 0.00000 0.00000 0.00002 0.00002 4.34319 R3 3.95684 0.00000 0.00000 0.00000 0.00000 3.95684 R4 4.29855 0.00000 0.00000 0.00000 0.00000 4.29855 R5 4.34316 0.00000 0.00000 0.00002 0.00002 4.34319 R6 4.34316 0.00000 0.00000 0.00002 0.00002 4.34319 R7 3.95684 0.00000 0.00000 0.00000 0.00000 3.95684 R8 4.29855 0.00000 0.00000 0.00000 0.00000 4.29855 A1 1.57359 0.00000 0.00000 0.00000 -0.00001 1.57359 A2 1.91754 0.00000 0.00000 0.00000 0.00000 1.91754 A3 1.92856 0.00000 0.00000 0.00001 0.00001 1.92857 A4 1.91754 0.00000 0.00000 0.00000 0.00000 1.91754 A5 1.92856 0.00000 0.00000 0.00001 0.00001 1.92857 A6 2.12059 0.00000 0.00000 -0.00002 -0.00002 2.12057 A7 1.57359 0.00000 0.00000 0.00000 -0.00001 1.57359 A8 1.91754 0.00000 0.00000 0.00000 0.00000 1.91754 A9 1.92856 0.00000 0.00000 0.00001 0.00001 1.92857 A10 1.91754 0.00000 0.00000 0.00000 0.00000 1.91754 A11 1.92856 0.00000 0.00000 0.00001 0.00001 1.92857 A12 2.12059 0.00000 0.00000 -0.00002 -0.00002 2.12057 A13 1.56800 0.00000 0.00000 0.00000 -0.00001 1.56799 A14 1.56800 0.00000 0.00000 0.00000 -0.00001 1.56799 D1 -0.00064 0.00002 0.00000 0.00700 0.00700 0.00636 D2 -1.94222 0.00001 0.00000 0.00700 0.00700 -1.93522 D3 1.95444 0.00002 0.00000 0.00702 0.00702 1.96146 D4 0.00064 -0.00002 0.00000 -0.00700 -0.00700 -0.00636 D5 1.94222 -0.00001 0.00000 -0.00700 -0.00700 1.93522 D6 -1.95444 -0.00002 0.00000 -0.00702 -0.00702 -1.96146 D7 0.00064 -0.00002 0.00000 -0.00700 -0.00700 -0.00636 D8 1.94222 -0.00001 0.00000 -0.00700 -0.00700 1.93522 D9 -1.95444 -0.00002 0.00000 -0.00702 -0.00702 -1.96146 D10 -0.00064 0.00002 0.00000 0.00700 0.00700 0.00636 D11 -1.94222 0.00001 0.00000 0.00700 0.00700 -1.93522 D12 1.95444 0.00002 0.00000 0.00702 0.00702 1.96146 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.018549 0.001800 NO RMS Displacement 0.007923 0.001200 NO Predicted change in Energy=-6.782794D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622869 0.462106 2 13 0 0.000000 -1.622869 0.462106 3 17 0 -1.627419 0.000000 0.454795 4 17 0 1.627419 0.000000 0.454795 5 17 0 0.000000 2.622314 2.302050 6 17 0 0.000000 -2.622314 2.302050 7 35 0 0.000000 -2.759867 -1.508038 8 35 0 0.000000 2.759867 -1.508038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245738 0.000000 3 Cl 2.298315 2.298315 0.000000 4 Cl 2.298315 2.298315 3.254839 0.000000 5 Cl 2.093869 4.626768 3.596857 3.596857 0.000000 6 Cl 4.626768 2.093869 3.596857 3.596857 5.244629 7 Br 4.805189 2.274694 3.757402 3.757402 6.594289 8 Br 2.274694 4.805189 3.757402 3.757402 3.812571 6 7 8 6 Cl 0.000000 7 Br 3.812571 0.000000 8 Br 6.594289 5.519733 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622869 0.460979 2 13 0 0.000000 -1.622869 0.460979 3 17 0 -1.627419 0.000000 0.453668 4 17 0 1.627419 0.000000 0.453668 5 17 0 0.000000 2.622314 2.300924 6 17 0 0.000000 -2.622314 2.300924 7 35 0 0.000000 -2.759867 -1.509165 8 35 0 0.000000 2.759867 -1.509165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378497 0.2513696 0.1959083 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8191151160 Hartrees. Warning! Br atom 7 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= 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627846 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 -0.000001724 -0.000010400 2 13 0.000000000 0.000001724 -0.000010400 3 17 -0.000001851 0.000000000 0.000008198 4 17 0.000001851 0.000000000 0.000008198 5 17 0.000000000 -0.000002519 0.000001144 6 17 0.000000000 0.000002519 0.000001144 7 35 0.000000000 -0.000002958 0.000001058 8 35 0.000000000 0.000002958 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010400 RMS 0.000004075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006476 RMS 0.000003797 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.73D-07 DEPred=-6.78D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.43D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00231 0.10138 0.11441 0.11441 0.13519 Eigenvalues --- 0.13519 0.13585 0.13585 0.14723 0.14724 Eigenvalues --- 0.14879 0.15704 0.16087 0.16783 0.18099 Eigenvalues --- 0.25003 0.25731 0.25731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18770653D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99352 0.00648 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.26D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34319 0.00000 0.00000 0.00000 0.00000 4.34319 R2 4.34319 0.00000 0.00000 0.00000 0.00000 4.34319 R3 3.95684 0.00000 0.00000 0.00000 0.00000 3.95684 R4 4.29855 0.00000 0.00000 0.00000 0.00000 4.29855 R5 4.34319 0.00000 0.00000 0.00000 0.00000 4.34319 R6 4.34319 0.00000 0.00000 0.00000 0.00000 4.34319 R7 3.95684 0.00000 0.00000 0.00000 0.00000 3.95684 R8 4.29855 0.00000 0.00000 0.00000 0.00000 4.29855 A1 1.57359 0.00000 0.00000 0.00001 0.00001 1.57360 A2 1.91754 -0.00001 0.00000 -0.00004 -0.00004 1.91750 A3 1.92857 0.00001 0.00000 0.00004 0.00004 1.92861 A4 1.91754 -0.00001 0.00000 -0.00004 -0.00004 1.91750 A5 1.92857 0.00001 0.00000 0.00004 0.00004 1.92861 A6 2.12057 0.00000 0.00000 -0.00001 -0.00001 2.12056 A7 1.57359 0.00000 0.00000 0.00001 0.00001 1.57360 A8 1.91754 -0.00001 0.00000 -0.00004 -0.00004 1.91750 A9 1.92857 0.00001 0.00000 0.00004 0.00004 1.92861 A10 1.91754 -0.00001 0.00000 -0.00004 -0.00004 1.91750 A11 1.92857 0.00001 0.00000 0.00004 0.00004 1.92861 A12 2.12057 0.00000 0.00000 -0.00001 -0.00001 2.12056 A13 1.56799 0.00000 0.00000 -0.00001 -0.00001 1.56798 A14 1.56799 0.00000 0.00000 -0.00001 -0.00001 1.56798 D1 0.00636 -0.00001 -0.00005 -0.00002 -0.00006 0.00630 D2 -1.93522 0.00000 -0.00005 0.00002 -0.00002 -1.93525 D3 1.96146 0.00000 -0.00005 0.00003 -0.00001 1.96145 D4 -0.00636 0.00001 0.00005 0.00002 0.00006 -0.00630 D5 1.93522 0.00000 0.00005 -0.00002 0.00002 1.93525 D6 -1.96146 0.00000 0.00005 -0.00003 0.00001 -1.96145 D7 -0.00636 0.00001 0.00005 0.00002 0.00006 -0.00630 D8 1.93522 0.00000 0.00005 -0.00002 0.00002 1.93525 D9 -1.96146 0.00000 0.00005 -0.00003 0.00001 -1.96145 D10 0.00636 -0.00001 -0.00005 -0.00002 -0.00006 0.00630 D11 -1.93522 0.00000 -0.00005 0.00002 -0.00002 -1.93525 D12 1.96146 0.00000 -0.00005 0.00003 -0.00001 1.96145 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.465631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0939 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2983 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0939 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1598 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8669 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.4991 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8669 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.4991 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.4996 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1598 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8669 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.4991 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8669 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.4991 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.4996 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.839 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.839 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.3645 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -110.8802 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 112.3833 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.3645 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 110.8802 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.3833 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.3645 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 110.8802 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -112.3833 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.3645 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -110.8802 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) 112.3833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622869 0.462106 2 13 0 0.000000 -1.622869 0.462106 3 17 0 -1.627419 0.000000 0.454795 4 17 0 1.627419 0.000000 0.454795 5 17 0 0.000000 2.622314 2.302050 6 17 0 0.000000 -2.622314 2.302050 7 35 0 0.000000 -2.759867 -1.508038 8 35 0 0.000000 2.759867 -1.508038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245738 0.000000 3 Cl 2.298315 2.298315 0.000000 4 Cl 2.298315 2.298315 3.254839 0.000000 5 Cl 2.093869 4.626768 3.596857 3.596857 0.000000 6 Cl 4.626768 2.093869 3.596857 3.596857 5.244629 7 Br 4.805189 2.274694 3.757402 3.757402 6.594289 8 Br 2.274694 4.805189 3.757402 3.757402 3.812571 6 7 8 6 Cl 0.000000 7 Br 3.812571 0.000000 8 Br 6.594289 5.519733 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622869 0.460979 2 13 0 0.000000 -1.622869 0.460979 3 17 0 -1.627419 0.000000 0.453668 4 17 0 1.627419 0.000000 0.453668 5 17 0 0.000000 2.622314 2.300924 6 17 0 0.000000 -2.622314 2.300924 7 35 0 0.000000 -2.759867 -1.509165 8 35 0 0.000000 2.759867 -1.509165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378497 0.2513696 0.1959083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53728-101.53727 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47104 -9.47101 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23065 -7.23065 -7.22599 -7.22599 Alpha occ. eigenvalues -- -7.22577 -7.22577 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83722 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51120 -0.50844 -0.46390 -0.43576 Alpha occ. eigenvalues -- -0.42584 -0.41236 -0.41201 -0.40141 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35487 -0.35259 -0.35066 -0.34942 Alpha occ. eigenvalues -- -0.32291 -0.32276 -0.31971 -0.31903 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03208 0.01409 0.01943 Alpha virt. eigenvalues -- 0.02803 0.03027 0.05134 0.08360 0.11547 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17125 0.18201 Alpha virt. eigenvalues -- 0.19684 0.27900 0.32838 0.33001 0.33490 Alpha virt. eigenvalues -- 0.33674 0.34869 0.37529 0.37708 0.37832 Alpha virt. eigenvalues -- 0.40935 0.43206 0.43773 0.47858 0.47934 Alpha virt. eigenvalues -- 0.50569 0.51292 0.52093 0.53699 0.54155 Alpha virt. eigenvalues -- 0.54393 0.55274 0.55291 0.58695 0.61776 Alpha virt. eigenvalues -- 0.61980 0.63120 0.64137 0.65058 0.65088 Alpha virt. eigenvalues -- 0.66689 0.69197 0.73999 0.79892 0.80707 Alpha virt. eigenvalues -- 0.81569 0.84439 0.84527 0.85540 0.85673 Alpha virt. eigenvalues -- 0.85761 0.86037 0.89701 0.95223 0.95319 Alpha virt. eigenvalues -- 0.97359 0.97529 1.05754 1.06502 1.09193 Alpha virt. eigenvalues -- 1.14454 1.25497 1.25838 19.16004 19.51562 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289902 -0.043700 0.199012 0.199012 0.420030 -0.004518 2 Al -0.043700 11.289902 0.199012 0.199012 -0.004518 0.420030 3 Cl 0.199012 0.199012 16.884297 -0.050031 -0.018395 -0.018395 4 Cl 0.199012 0.199012 -0.050031 16.884297 -0.018395 -0.018395 5 Cl 0.420030 -0.004518 -0.018395 -0.018395 16.823549 0.000022 6 Cl -0.004518 0.420030 -0.018395 -0.018395 0.000022 16.823549 7 Br -0.002304 0.449320 -0.018084 -0.018084 -0.000003 -0.017286 8 Br 0.449320 -0.002304 -0.018084 -0.018084 -0.017286 -0.000003 7 8 1 Al -0.002304 0.449320 2 Al 0.449320 -0.002304 3 Cl -0.018084 -0.018084 4 Cl -0.018084 -0.018084 5 Cl -0.000003 -0.017286 6 Cl -0.017286 -0.000003 7 Br 6.755346 0.000004 8 Br 0.000004 6.755346 Mulliken charges: 1 1 Al 0.493247 2 Al 0.493247 3 Cl -0.159332 4 Cl -0.159332 5 Cl -0.185004 6 Cl -0.185004 7 Br -0.148910 8 Br -0.148910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493247 2 Al 0.493247 3 Cl -0.159332 4 Cl -0.159332 5 Cl -0.185004 6 Cl -0.185004 7 Br -0.148910 8 Br -0.148910 Electronic spatial extent (au): = 2831.7555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1742 Tot= 0.1742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9093 YY= -116.8671 ZZ= -114.5059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5181 YY= -5.4397 ZZ= -3.0784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1274 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7363 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4529 YYYY= -3097.8754 ZZZZ= -1427.8950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.8315 XXZZ= -330.4918 YYZZ= -767.8033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258191151160D+02 E-N=-7.235063247581D+03 KE= 2.329922271163D+03 Symmetry A1 KE= 1.052370617210D+03 Symmetry A2 KE= 1.119185534491D+02 Symmetry B1 KE= 4.820986654640D+02 Symmetry B2 KE= 6.835344350402D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2015 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=gri d=ultrafine\\Al2Cl4Br2_isomer_1_OPT_C2V\\0,1\Al,0.,1.6228689407,0.4621 056475\Al,0.,-1.6228689407,0.4621056475\Cl,-1.6274193215,0.,0.45479493 21\Cl,1.6274193215,0.,0.4547949321\Cl,0.,2.6223144375,2.302050405\Cl,0 .,-2.6223144375,2.302050405\Br,0.,-2.7598666167,-1.5080383146\Br,0.,2. 7598666167,-1.5080383146\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352 .4162785\RMSD=8.783e-09\RMSF=4.075e-06\Dipole=0.,0.,0.0685516\Quadrupo le=6.3330226,-4.0442813,-2.2887412,0.,0.,0.\PG=C02V [SGV(Al2Br2Cl2),SG V'(Cl2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 43.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 16:34:05 2015.