Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106942/Gau-30322.inp" -scrdir="/home/scan-user-1/run/106942/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30323. 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.9026169.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; ------------------- LL_isomer_3_OPT_C2V ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -1.00324 Al 0. 0. 2.24255 Cl -1.62746 0. 0.62149 Cl 1.62746 0. 0.62149 Cl 0. -1.82808 3.26072 Cl 0. 1.82808 3.26072 Br 0. 1.98632 -2.1158 Br 0. -1.98632 -2.1158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2996 estimate D2E/DX2 ! ! R2 R(1,4) 2.2996 estimate D2E/DX2 ! ! R3 R(1,7) 2.2767 estimate D2E/DX2 ! ! R4 R(1,8) 2.2767 estimate D2E/DX2 ! ! R5 R(2,3) 2.297 estimate D2E/DX2 ! ! R6 R(2,4) 2.297 estimate D2E/DX2 ! ! R7 R(2,5) 2.0925 estimate D2E/DX2 ! ! R8 R(2,6) 2.0925 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.096 estimate D2E/DX2 ! ! A2 A(3,1,7) 110.1976 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.1976 estimate D2E/DX2 ! ! A4 A(4,1,7) 110.1976 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.1976 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.4924 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.226 estimate D2E/DX2 ! ! A8 A(3,2,5) 110.0834 estimate D2E/DX2 ! ! A9 A(3,2,6) 110.0834 estimate D2E/DX2 ! ! A10 A(4,2,5) 110.0834 estimate D2E/DX2 ! ! A11 A(4,2,6) 110.0834 estimate D2E/DX2 ! ! A12 A(5,2,6) 121.7674 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.839 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.839 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -111.623 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 111.623 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,4,2) 111.623 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -111.623 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -111.5347 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 111.5347 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 111.5347 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -111.5347 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 0.000000 -1.003238 2 13 0 0.000000 0.000000 2.242546 3 17 0 -1.627459 0.000000 0.621495 4 17 0 1.627459 0.000000 0.621495 5 17 0 0.000000 -1.828077 3.260721 6 17 0 0.000000 1.828077 3.260721 7 35 0 0.000000 1.986320 -2.115805 8 35 0 0.000000 -1.986320 -2.115805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245784 0.000000 3 Cl 2.299648 2.297048 0.000000 4 Cl 2.299648 2.297048 3.254918 0.000000 5 Cl 4.639312 2.092498 3.599445 3.599445 0.000000 6 Cl 4.639312 2.092498 3.599445 3.599445 3.656154 7 Br 2.276680 4.789644 3.753252 3.753252 6.592167 8 Br 2.276680 4.789644 3.753252 3.753252 5.378854 6 7 8 6 Cl 0.000000 7 Br 5.378854 0.000000 8 Br 6.592167 3.972641 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.003238 2 13 0 0.000000 0.000000 2.242546 3 17 0 1.627459 0.000000 0.621495 4 17 0 -1.627459 0.000000 0.621495 5 17 0 0.000000 1.828077 3.260721 6 17 0 0.000000 -1.828077 3.260721 7 35 0 0.000000 -1.986320 -2.115805 8 35 0 0.000000 1.986320 -2.115805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851480 0.2772415 0.2026293 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 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 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 830.6164456011 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= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 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) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B2) Virtual (A1) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41634313 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59175-101.59173-101.53693-101.53693 -56.16352 Alpha occ. eigenvalues -- -56.16327 -9.52747 -9.52742 -9.47069 -9.47068 Alpha occ. eigenvalues -- -7.28545 -7.28543 -7.28457 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23032 -7.23030 -7.22567 -7.22564 Alpha occ. eigenvalues -- -7.22545 -7.22543 -4.25245 -4.25002 -2.80619 Alpha occ. eigenvalues -- -2.80547 -2.80427 -2.80409 -2.80332 -2.80141 Alpha occ. eigenvalues -- -0.91058 -0.88768 -0.84042 -0.83118 -0.78515 Alpha occ. eigenvalues -- -0.77547 -0.51169 -0.50780 -0.46385 -0.43365 Alpha occ. eigenvalues -- -0.43036 -0.41228 -0.40205 -0.40134 -0.39704 Alpha occ. eigenvalues -- -0.36811 -0.35852 -0.35696 -0.34664 -0.34008 Alpha occ. eigenvalues -- -0.33060 -0.32864 -0.31887 -0.31295 Alpha virt. eigenvalues -- -0.06623 -0.04477 -0.03243 0.01255 0.02136 Alpha virt. eigenvalues -- 0.02841 0.02953 0.05099 0.08382 0.11548 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14966 0.17036 0.18289 Alpha virt. eigenvalues -- 0.19599 0.27893 0.32441 0.32598 0.33281 Alpha virt. eigenvalues -- 0.34207 0.36340 0.36672 0.37532 0.37807 Alpha virt. eigenvalues -- 0.41413 0.43049 0.43272 0.47041 0.48972 Alpha virt. eigenvalues -- 0.51593 0.51787 0.52021 0.53834 0.54734 Alpha virt. eigenvalues -- 0.54959 0.55369 0.55520 0.57975 0.60421 Alpha virt. eigenvalues -- 0.62343 0.62487 0.63269 0.64089 0.65906 Alpha virt. eigenvalues -- 0.66315 0.69514 0.75090 0.79511 0.80654 Alpha virt. eigenvalues -- 0.81889 0.82509 0.84967 0.85094 0.85140 Alpha virt. eigenvalues -- 0.85256 0.85668 0.89869 0.92645 0.96382 Alpha virt. eigenvalues -- 0.98001 1.01087 1.05214 1.06987 1.09204 Alpha virt. eigenvalues -- 1.14461 1.24619 1.27702 19.30700 19.39622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.316526 -0.045276 0.193981 0.193981 -0.003765 -0.003765 2 Al -0.045276 11.268932 0.204053 0.204053 0.423892 0.423892 3 Cl 0.193981 0.204053 16.884216 -0.050033 -0.018301 -0.018301 4 Cl 0.193981 0.204053 -0.050033 16.884216 -0.018301 -0.018301 5 Cl -0.003765 0.423892 -0.018301 -0.018301 16.817167 -0.017243 6 Cl -0.003765 0.423892 -0.018301 -0.018301 -0.017243 16.817167 7 Br 0.443829 -0.002413 -0.018297 -0.018297 -0.000002 -0.000004 8 Br 0.443829 -0.002413 -0.018297 -0.018297 -0.000004 -0.000002 7 8 1 Al 0.443829 0.443829 2 Al -0.002413 -0.002413 3 Cl -0.018297 -0.018297 4 Cl -0.018297 -0.018297 5 Cl -0.000002 -0.000004 6 Cl -0.000004 -0.000002 7 Br 6.763385 -0.017694 8 Br -0.017694 6.763385 Mulliken charges: 1 1 Al 0.460658 2 Al 0.525280 3 Cl -0.159021 4 Cl -0.159021 5 Cl -0.183442 6 Cl -0.183442 7 Br -0.150506 8 Br -0.150506 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.460658 2 Al 0.525280 3 Cl -0.159021 4 Cl -0.159021 5 Cl -0.183442 6 Cl -0.183442 7 Br -0.150506 8 Br -0.150506 Electronic spatial extent (au): = 3014.8689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2111 Tot= 0.2111 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9071 YY= -114.6700 ZZ= -116.5856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4804 YY= -3.2824 ZZ= -5.1980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.4473 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4133 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.5631 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4761 YYYY= -1366.3029 ZZZZ= -3214.8006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0394 XXZZ= -587.9174 YYZZ= -778.4035 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306164456011D+02 E-N=-7.244671953518D+03 KE= 2.329923932367D+03 Symmetry A1 KE= 1.231994908803D+03 Symmetry A2 KE= 9.272892701506D+01 Symmetry B1 KE= 5.012886056559D+02 Symmetry B2 KE= 5.039114908933D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000000000 -0.000204181 2 13 0.000000000 0.000000000 -0.000187580 3 17 -0.000004515 0.000000000 0.000211774 4 17 0.000004515 0.000000000 0.000211774 5 17 0.000000000 0.000025146 -0.000009633 6 17 0.000000000 -0.000025146 -0.000009633 7 35 0.000000000 -0.000000913 -0.000006261 8 35 0.000000000 0.000000913 -0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211774 RMS 0.000083702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135673 RMS 0.000048893 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 0.10151 0.11389 0.11389 0.13538 Eigenvalues --- 0.13538 0.13558 0.13558 0.14713 0.14720 Eigenvalues --- 0.14890 0.15704 0.16114 0.16755 0.18101 Eigenvalues --- 0.25000 0.25838 0.25838 RFO step: Lambda=-5.16847005D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025115 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.84D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34570 0.00014 0.00000 0.00087 0.00087 4.34658 R2 4.34570 0.00014 0.00000 0.00087 0.00087 4.34658 R3 4.30230 0.00000 0.00000 0.00002 0.00002 4.30232 R4 4.30230 0.00000 0.00000 0.00002 0.00002 4.30232 R5 4.34079 -0.00013 0.00000 -0.00082 -0.00082 4.33997 R6 4.34079 -0.00013 0.00000 -0.00082 -0.00082 4.33997 R7 3.95425 -0.00003 0.00000 -0.00010 -0.00010 3.95414 R8 3.95425 -0.00003 0.00000 -0.00010 -0.00010 3.95414 A1 1.57247 -0.00006 0.00000 -0.00039 -0.00039 1.57209 A2 1.92331 0.00002 0.00000 0.00007 0.00007 1.92338 A3 1.92331 0.00002 0.00000 0.00007 0.00007 1.92338 A4 1.92331 0.00002 0.00000 0.00007 0.00007 1.92338 A5 1.92331 0.00002 0.00000 0.00007 0.00007 1.92338 A6 2.12044 -0.00001 0.00000 -0.00001 -0.00001 2.12044 A7 1.57474 0.00006 0.00000 0.00040 0.00040 1.57514 A8 1.92132 -0.00001 0.00000 -0.00004 -0.00004 1.92128 A9 1.92132 -0.00001 0.00000 -0.00004 -0.00004 1.92128 A10 1.92132 -0.00001 0.00000 -0.00004 -0.00004 1.92128 A11 1.92132 -0.00001 0.00000 -0.00004 -0.00004 1.92128 A12 2.12524 -0.00001 0.00000 -0.00011 -0.00011 2.12513 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94819 0.00001 0.00000 0.00006 0.00006 -1.94813 D3 1.94819 -0.00001 0.00000 -0.00006 -0.00006 1.94813 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94819 -0.00001 0.00000 -0.00006 -0.00006 1.94813 D6 -1.94819 0.00001 0.00000 0.00006 0.00006 -1.94813 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94665 -0.00001 0.00000 -0.00011 -0.00011 -1.94676 D9 1.94665 0.00001 0.00000 0.00011 0.00011 1.94676 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94665 0.00001 0.00000 0.00011 0.00011 1.94676 D12 -1.94665 -0.00001 0.00000 -0.00011 -0.00011 -1.94676 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-2.584236D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2996 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.2996 -DE/DX = 0.0001 ! ! R3 R(1,7) 2.2767 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2767 -DE/DX = 0.0 ! ! R5 R(2,3) 2.297 -DE/DX = -0.0001 ! ! R6 R(2,4) 2.297 -DE/DX = -0.0001 ! ! R7 R(2,5) 2.0925 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0925 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.096 -DE/DX = -0.0001 ! ! A2 A(3,1,7) 110.1976 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.1976 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.1976 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.1976 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.4924 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.226 -DE/DX = 0.0001 ! ! A8 A(3,2,5) 110.0834 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.0834 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.0834 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.0834 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.7674 -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) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) -111.623 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.623 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 111.623 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -111.623 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.5347 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 111.5347 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.5347 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -111.5347 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.003238 2 13 0 0.000000 0.000000 2.242546 3 17 0 -1.627459 0.000000 0.621495 4 17 0 1.627459 0.000000 0.621495 5 17 0 0.000000 -1.828077 3.260721 6 17 0 0.000000 1.828077 3.260721 7 35 0 0.000000 1.986320 -2.115805 8 35 0 0.000000 -1.986320 -2.115805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245784 0.000000 3 Cl 2.299648 2.297048 0.000000 4 Cl 2.299648 2.297048 3.254918 0.000000 5 Cl 4.639312 2.092498 3.599445 3.599445 0.000000 6 Cl 4.639312 2.092498 3.599445 3.599445 3.656154 7 Br 2.276680 4.789644 3.753252 3.753252 6.592167 8 Br 2.276680 4.789644 3.753252 3.753252 5.378854 6 7 8 6 Cl 0.000000 7 Br 5.378854 0.000000 8 Br 6.592167 3.972641 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),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 0.000000 -1.003238 2 13 0 0.000000 0.000000 2.242546 3 17 0 1.627459 0.000000 0.621495 4 17 0 -1.627459 0.000000 0.621495 5 17 0 0.000000 1.828077 3.260721 6 17 0 0.000000 -1.828077 3.260721 7 35 0 0.000000 -1.986320 -2.115805 8 35 0 0.000000 1.986320 -2.115805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851480 0.2772415 0.2026293 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\\LL_isomer_3_OPT_C2V\\0,1\Al,0.,0.,-1.00323829\Al,0.,0.,2. 24254571\Cl,-1.62745888,0.,0.62149477\Cl,1.62745888,0.,0.62149477\Cl,0 .,-1.82807715,3.26072124\Cl,0.,1.82807715,3.26072124\Br,0.,1.9863203,- 2.11580487\Br,0.,-1.9863203,-2.11580487\\Version=ES64L-G09RevD.01\Stat e=1-A1\HF=-2352.4163431\RMSD=7.158e-09\RMSF=8.370e-05\Dipole=0.,0.,0.0 830515\Quadrupole=6.3049966,-2.4403783,-3.8646183,0.,0.,0.\PG=C02V [C2 (Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Mar 6 16:39:27 2015.