Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105478/Gau-27003.inp" -scrdir="/home/scan-user-1/run/105478/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27004. 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 7-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8774170.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 2.24204 Al 0. 0. -1.0038 Cl -1.62747 0. 0.62249 Cl 1.62747 0. 0.62249 Cl 0. -1.82784 3.26073 Cl 0. 1.82784 3.26073 Br 0. -1.98634 -2.11611 Br 0. 1.98634 -2.11611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.296 estimate D2E/DX2 ! ! R2 R(1,4) 2.296 estimate D2E/DX2 ! ! R3 R(1,5) 2.0925 estimate D2E/DX2 ! ! R4 R(1,6) 2.0925 estimate D2E/DX2 ! ! R5 R(2,3) 2.3008 estimate D2E/DX2 ! ! R6 R(2,4) 2.3008 estimate D2E/DX2 ! ! R7 R(2,7) 2.2766 estimate D2E/DX2 ! ! R8 R(2,8) 2.2766 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.2793 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.0838 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.0838 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.0838 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.0838 estimate D2E/DX2 ! ! A6 A(5,1,6) 121.7365 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0417 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2037 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.2037 estimate D2E/DX2 ! ! A10 A(4,2,7) 110.2037 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.2037 estimate D2E/DX2 ! ! A12 A(7,2,8) 121.5043 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8395 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8395 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.5562 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 111.5562 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.5562 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -111.5562 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 111.6089 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.6089 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,4,1) -111.6089 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 111.6089 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 2.242042 2 13 0 0.000000 0.000000 -1.003801 3 17 0 -1.627470 0.000000 0.622485 4 17 0 1.627470 0.000000 0.622485 5 17 0 0.000000 -1.827837 3.260731 6 17 0 0.000000 1.827837 3.260731 7 35 0 0.000000 -1.986341 -2.116108 8 35 0 0.000000 1.986341 -2.116108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245843 0.000000 3 Cl 2.296002 2.300753 0.000000 4 Cl 2.296002 2.300753 3.254940 0.000000 5 Cl 2.092538 4.639744 3.598609 3.598609 0.000000 6 Cl 2.092538 4.639744 3.598609 3.598609 3.655674 7 Br 4.789470 2.276572 3.754211 3.754211 5.379175 8 Br 4.789470 2.276572 3.754211 3.754211 6.592295 6 7 8 6 Cl 0.000000 7 Br 6.592295 0.000000 8 Br 5.379175 3.972682 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 2.242049 2 13 0 0.000000 0.000000 -1.003794 3 17 0 1.627470 0.000000 0.622492 4 17 0 -1.627470 0.000000 0.622492 5 17 0 0.000000 1.827837 3.260738 6 17 0 0.000000 -1.827837 3.260738 7 35 0 0.000000 1.986341 -2.116101 8 35 0 0.000000 -1.986341 -2.116101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851694 0.2772014 0.2026119 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 830.6350597213 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) = -2352.41634373 A.U. after 11 cycles NFock= 11 Conv=0.71D-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) (B2) (B1) (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 -- -101.59174-101.59172-101.53679-101.53679 -56.16368 Alpha occ. eigenvalues -- -56.16309 -9.52747 -9.52741 -9.47055 -9.47054 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25259 -4.24985 -2.80634 Alpha occ. eigenvalues -- -2.80561 -2.80423 -2.80410 -2.80315 -2.80124 Alpha occ. eigenvalues -- -0.91056 -0.88767 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51168 -0.50778 -0.46384 -0.43363 Alpha occ. eigenvalues -- -0.43027 -0.41227 -0.40214 -0.40133 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35841 -0.35684 -0.34651 -0.33995 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31899 -0.31306 Alpha virt. eigenvalues -- -0.06640 -0.04458 -0.03247 0.01247 0.02148 Alpha virt. eigenvalues -- 0.02846 0.02951 0.05101 0.08382 0.11549 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14966 0.17037 0.18291 Alpha virt. eigenvalues -- 0.19600 0.27895 0.32451 0.32607 0.33290 Alpha virt. eigenvalues -- 0.34201 0.36331 0.36673 0.37538 0.37802 Alpha virt. eigenvalues -- 0.41405 0.43046 0.43278 0.47052 0.48980 Alpha virt. eigenvalues -- 0.51588 0.51789 0.52026 0.53838 0.54726 Alpha virt. eigenvalues -- 0.54974 0.55361 0.55511 0.57971 0.60432 Alpha virt. eigenvalues -- 0.62338 0.62493 0.63290 0.64097 0.65900 Alpha virt. eigenvalues -- 0.66313 0.69519 0.75089 0.79519 0.80653 Alpha virt. eigenvalues -- 0.81894 0.82489 0.84960 0.85107 0.85147 Alpha virt. eigenvalues -- 0.85257 0.85682 0.89872 0.92667 0.96396 Alpha virt. eigenvalues -- 0.98021 1.01105 1.05232 1.06956 1.09198 Alpha virt. eigenvalues -- 1.14464 1.24638 1.27717 19.30641 19.39597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269119 -0.045262 0.204296 0.204296 0.423909 0.423909 2 Al -0.045262 11.316340 0.193733 0.193733 -0.003766 -0.003766 3 Cl 0.204296 0.193733 16.884244 -0.050033 -0.018335 -0.018335 4 Cl 0.204296 0.193733 -0.050033 16.884244 -0.018335 -0.018335 5 Cl 0.423909 -0.003766 -0.018335 -0.018335 16.817462 -0.017271 6 Cl 0.423909 -0.003766 -0.018335 -0.018335 -0.017271 16.817462 7 Br -0.002414 0.443824 -0.018257 -0.018257 -0.000004 -0.000002 8 Br -0.002414 0.443824 -0.018257 -0.018257 -0.000002 -0.000004 7 8 1 Al -0.002414 -0.002414 2 Al 0.443824 0.443824 3 Cl -0.018257 -0.018257 4 Cl -0.018257 -0.018257 5 Cl -0.000004 -0.000002 6 Cl -0.000002 -0.000004 7 Br 6.763037 -0.017691 8 Br -0.017691 6.763037 Mulliken charges: 1 1 Al 0.524560 2 Al 0.461338 3 Cl -0.159055 4 Cl -0.159055 5 Cl -0.183657 6 Cl -0.183657 7 Br -0.150236 8 Br -0.150236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.524560 2 Al 0.461338 3 Cl -0.159055 4 Cl -0.159055 5 Cl -0.183657 6 Cl -0.183657 7 Br -0.150236 8 Br -0.150236 Electronic spatial extent (au): = 3014.9604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1908 Tot= 0.1908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9075 YY= -114.6655 ZZ= -116.6099 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4868 YY= -3.2712 ZZ= -5.2156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.6368 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4365 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6353 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4846 YYYY= -1366.1477 ZZZZ= -3215.5205 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0164 XXZZ= -587.9980 YYZZ= -778.4838 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.306350597213D+02 E-N=-7.244712812074D+03 KE= 2.329924000791D+03 Symmetry A1 KE= 1.231995009904D+03 Symmetry A2 KE= 9.272887208953D+01 Symmetry B1 KE= 5.012886040090D+02 Symmetry B2 KE= 5.039115147881D+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 0.000003485 2 13 0.000000000 0.000000000 0.000000947 3 17 -0.000000129 0.000000000 -0.000001958 4 17 0.000000129 0.000000000 -0.000001958 5 17 0.000000000 0.000001987 -0.000000942 6 17 0.000000000 -0.000001987 -0.000000942 7 35 0.000000000 0.000000060 0.000000684 8 35 0.000000000 -0.000000060 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003485 RMS 0.000001143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002194 RMS 0.000000773 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 0.10150 0.11392 0.11392 0.13525 Eigenvalues --- 0.13525 0.13571 0.13571 0.14693 0.14714 Eigenvalues --- 0.14907 0.15708 0.16114 0.16754 0.18101 Eigenvalues --- 0.25000 0.25835 0.25835 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33881 0.00000 0.00000 0.00001 0.00001 4.33882 R2 4.33881 0.00000 0.00000 0.00001 0.00001 4.33882 R3 3.95432 0.00000 0.00000 -0.00001 -0.00001 3.95432 R4 3.95432 0.00000 0.00000 -0.00001 -0.00001 3.95432 R5 4.34779 0.00000 0.00000 -0.00001 -0.00001 4.34778 R6 4.34779 0.00000 0.00000 -0.00001 -0.00001 4.34778 R7 4.30210 0.00000 0.00000 0.00000 0.00000 4.30209 R8 4.30210 0.00000 0.00000 0.00000 0.00000 4.30209 A1 1.57567 0.00000 0.00000 0.00000 0.00000 1.57567 A2 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A3 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A4 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A5 1.92132 0.00000 0.00000 0.00000 0.00000 1.92133 A6 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A7 1.57152 0.00000 0.00000 0.00000 0.00000 1.57153 A8 1.92342 0.00000 0.00000 0.00000 0.00000 1.92341 A9 1.92342 0.00000 0.00000 0.00000 0.00000 1.92341 A10 1.92342 0.00000 0.00000 0.00000 0.00000 1.92341 A11 1.92342 0.00000 0.00000 0.00000 0.00000 1.92341 A12 2.12065 0.00000 0.00000 0.00001 0.00001 2.12066 A13 1.56800 0.00000 0.00000 0.00000 0.00000 1.56799 A14 1.56800 0.00000 0.00000 0.00000 0.00000 1.56799 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94702 0.00000 0.00000 0.00000 0.00000 -1.94702 D3 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94702 0.00000 0.00000 0.00000 0.00000 1.94702 D6 -1.94702 0.00000 0.00000 0.00000 0.00000 -1.94702 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 D9 -1.94794 0.00000 0.00000 0.00000 0.00000 -1.94794 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94794 0.00000 0.00000 0.00000 0.00000 -1.94794 D12 1.94794 0.00000 0.00000 0.00000 0.00000 1.94794 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-4.948576D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.296 -DE/DX = 0.0 ! ! R2 R(1,4) 2.296 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0925 -DE/DX = 0.0 ! ! R4 R(1,6) 2.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3008 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3008 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2766 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2766 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.2793 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.0838 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.0838 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0838 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0838 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.7365 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.0417 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.2037 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.2037 -DE/DX = 0.0 ! ! A10 A(4,2,7) 110.2037 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.2037 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5043 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8395 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8395 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.5562 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 111.5562 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.5562 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -111.5562 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.6089 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.6089 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) -111.6089 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.6089 -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 2.242042 2 13 0 0.000000 0.000000 -1.003801 3 17 0 -1.627470 0.000000 0.622485 4 17 0 1.627470 0.000000 0.622485 5 17 0 0.000000 -1.827837 3.260731 6 17 0 0.000000 1.827837 3.260731 7 35 0 0.000000 -1.986341 -2.116108 8 35 0 0.000000 1.986341 -2.116108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245843 0.000000 3 Cl 2.296002 2.300753 0.000000 4 Cl 2.296002 2.300753 3.254940 0.000000 5 Cl 2.092538 4.639744 3.598609 3.598609 0.000000 6 Cl 2.092538 4.639744 3.598609 3.598609 3.655674 7 Br 4.789470 2.276572 3.754211 3.754211 5.379175 8 Br 4.789470 2.276572 3.754211 3.754211 6.592295 6 7 8 6 Cl 0.000000 7 Br 6.592295 0.000000 8 Br 5.379175 3.972682 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 2.242049 2 13 0 0.000000 0.000000 -1.003794 3 17 0 1.627470 0.000000 0.622492 4 17 0 -1.627470 0.000000 0.622492 5 17 0 0.000000 1.827837 3.260738 6 17 0 0.000000 -1.827837 3.260738 7 35 0 0.000000 1.986341 -2.116101 8 35 0 0.000000 -1.986341 -2.116101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851694 0.2772014 0.2026119 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\07-Feb-2015 \0\\# opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integr al=grid=ultrafine\\Al2Cl4Br2 optimisation\\0,1\Al,0.,0.,2.24204224\Al, 0.,0.,-1.00380076\Cl,-1.62746986,0.,0.62248528\Cl,1.62746986,0.,0.6224 8528\Cl,0.,-1.82783717,3.26073124\Cl,0.,1.82783717,3.26073124\Br,0.,-1 .98634117,-2.11610776\Br,0.,1.98634117,-2.11610776\\Version=ES64L-G09R evD.01\State=1-A1\HF=-2352.4163437\RMSD=7.143e-09\RMSF=1.143e-06\Dipol e=0.,0.,0.0750801\Quadrupole=6.3096993,-2.4320448,-3.8776545,0.,0.,0.\ PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]\\@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Feb 7 17:13:12 2015.