Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66518/Gau-23920.inp -scrdir=/home/scan-user-1/run/66518/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23921. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967767.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ alcl4br2 optimisation isomer 1 ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 0. 2.75172 1.82904 Cl 0. 2.75255 -1.82866 Cl 0. -2.75172 1.82904 Cl 0. -2.75255 -1.82866 Br 1.78662 0. -0.00017 Br -1.78662 0. -0.00017 Al 0. -1.7334 -0.00004 Al 0. 1.7334 -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0934 estimate D2E/DX2 ! ! R2 R(2,8) 2.0934 estimate D2E/DX2 ! ! R3 R(3,7) 2.0934 estimate D2E/DX2 ! ! R4 R(4,7) 2.0934 estimate D2E/DX2 ! ! R5 R(5,7) 2.4893 estimate D2E/DX2 ! ! R6 R(5,8) 2.4893 estimate D2E/DX2 ! ! R7 R(6,7) 2.4893 estimate D2E/DX2 ! ! R8 R(6,8) 2.4893 estimate D2E/DX2 ! ! A1 A(7,5,8) 88.2675 estimate D2E/DX2 ! ! A2 A(7,6,8) 88.2675 estimate D2E/DX2 ! ! A3 A(3,7,4) 121.7613 estimate D2E/DX2 ! ! A4 A(3,7,5) 109.8017 estimate D2E/DX2 ! ! A5 A(3,7,6) 109.8017 estimate D2E/DX2 ! ! A6 A(4,7,5) 109.813 estimate D2E/DX2 ! ! A7 A(4,7,6) 109.813 estimate D2E/DX2 ! ! A8 A(5,7,6) 91.7325 estimate D2E/DX2 ! ! A9 A(1,8,2) 121.7613 estimate D2E/DX2 ! ! A10 A(1,8,5) 109.8017 estimate D2E/DX2 ! ! A11 A(1,8,6) 109.8017 estimate D2E/DX2 ! ! A12 A(2,8,5) 109.813 estimate D2E/DX2 ! ! A13 A(2,8,6) 109.813 estimate D2E/DX2 ! ! A14 A(5,8,6) 91.7325 estimate D2E/DX2 ! ! D1 D(8,5,7,3) -111.7781 estimate D2E/DX2 ! ! D2 D(8,5,7,4) 111.8043 estimate D2E/DX2 ! ! D3 D(8,5,7,6) 0.006 estimate D2E/DX2 ! ! D4 D(7,5,8,1) 111.7781 estimate D2E/DX2 ! ! D5 D(7,5,8,2) -111.8043 estimate D2E/DX2 ! ! D6 D(7,5,8,6) -0.006 estimate D2E/DX2 ! ! D7 D(8,6,7,3) 111.7781 estimate D2E/DX2 ! ! D8 D(8,6,7,4) -111.8043 estimate D2E/DX2 ! ! D9 D(8,6,7,5) -0.006 estimate D2E/DX2 ! ! D10 D(7,6,8,1) -111.7781 estimate D2E/DX2 ! ! D11 D(7,6,8,2) 111.8043 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 0.006 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 17 0 0.000000 2.751717 1.829037 2 17 0 0.000000 2.752549 -1.828656 3 17 0 0.000000 -2.751717 1.829037 4 17 0 0.000000 -2.752549 -1.828656 5 35 0 1.786624 0.000000 -0.000170 6 35 0 -1.786624 0.000000 -0.000170 7 13 0 0.000000 -1.733401 -0.000040 8 13 0 0.000000 1.733401 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657693 0.000000 3 Cl 5.503434 6.608756 0.000000 4 Cl 6.608756 5.505098 3.657693 0.000000 5 Br 3.756324 3.756583 3.756324 3.756583 0.000000 6 Br 3.756324 3.756583 3.756324 3.756583 3.573248 7 Al 4.843739 4.844335 2.093440 2.093442 2.489318 8 Al 2.093440 2.093442 4.843739 4.844335 2.489318 6 7 8 6 Br 0.000000 7 Al 2.489318 0.000000 8 Al 2.489318 3.466802 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.751717 1.829037 2 17 0 0.000000 2.752549 -1.828656 3 17 0 0.000000 -2.751717 1.829037 4 17 0 0.000000 -2.752549 -1.828656 5 35 0 1.786624 0.000000 -0.000170 6 35 0 -1.786624 0.000000 -0.000170 7 13 0 0.000000 -1.733401 -0.000040 8 13 0 0.000000 1.733401 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201207 0.2991418 0.2929038 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 **** 2 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 **** 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 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 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 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 **** There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0411916629 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 45 17 21 41 NBsUse= 124 1.00D-06 NBFU= 45 17 21 41 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B2) (B1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630797 A.U. after 11 cycles Convg = 0.9347D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53736-101.53734-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47110 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40315 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03017 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04716 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16252 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41249 0.43199 Alpha virt. eigenvalues -- 0.43429 0.43574 0.45081 0.45510 0.46124 Alpha virt. eigenvalues -- 0.48467 0.50129 0.50687 0.53934 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59707 0.60593 0.61069 Alpha virt. eigenvalues -- 0.61896 0.62565 0.62891 0.64005 0.67436 Alpha virt. eigenvalues -- 0.68138 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89335 0.90279 0.91713 0.92672 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98986 1.01983 1.20469 Alpha virt. eigenvalues -- 1.21262 1.27166 1.27696 19.05615 19.81319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828099 -0.017297 0.000048 -0.000001 -0.017828 -0.017828 2 Cl -0.017297 16.828066 -0.000001 0.000047 -0.017816 -0.017816 3 Cl 0.000048 -0.000001 16.828099 -0.017297 -0.017828 -0.017828 4 Cl -0.000001 0.000047 -0.017297 16.828066 -0.017816 -0.017816 5 Br -0.017828 -0.017816 -0.017828 -0.017816 6.815817 -0.047317 6 Br -0.017828 -0.017816 -0.017828 -0.017816 -0.047317 6.815817 7 Al -0.004221 -0.004219 0.412331 0.412327 0.213349 0.213349 8 Al 0.412331 0.412327 -0.004221 -0.004219 0.213349 0.213349 7 8 1 Cl -0.004221 0.412331 2 Cl -0.004219 0.412327 3 Cl 0.412331 -0.004221 4 Cl 0.412327 -0.004219 5 Br 0.213349 0.213349 6 Br 0.213349 0.213349 7 Al 11.303512 -0.036933 8 Al -0.036933 11.303512 Mulliken atomic charges: 1 1 Cl -0.183303 2 Cl -0.183292 3 Cl -0.183303 4 Cl -0.183292 5 Br -0.123910 6 Br -0.123910 7 Al 0.490505 8 Al 0.490505 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183303 2 Cl -0.183292 3 Cl -0.183303 4 Cl -0.183292 5 Br -0.123910 6 Br -0.123910 7 Al 0.490505 8 Al 0.490505 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3338.3921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0012 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1855 YY= -115.7025 ZZ= -114.1687 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1667 YY= -4.3503 ZZ= -2.8164 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0138 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0032 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0030 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.5744 YYYY= -2990.9714 ZZZZ= -1155.0216 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.2794 XXZZ= -317.4802 YYZZ= -710.1520 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500411916629D+02 E-N=-7.084757552616D+03 KE= 2.329846351920D+03 Symmetry A1 KE= 1.052668421313D+03 Symmetry A2 KE= 1.121264484531D+02 Symmetry B1 KE= 1.143786929371D+02 Symmetry B2 KE= 1.050672789216D+03 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 17 0.000000000 0.000006027 -0.000000338 2 17 0.000000000 -0.000001810 0.000001902 3 17 0.000000000 -0.000006027 -0.000000338 4 17 0.000000000 0.000001810 0.000001902 5 35 -0.000002334 0.000000000 -0.000007055 6 35 0.000002334 0.000000000 -0.000007055 7 13 0.000000000 0.000000119 0.000005490 8 13 0.000000000 -0.000000119 0.000005490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007055 RMS 0.000003275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008405 RMS 0.000004407 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 0.07256 0.07256 0.08648 0.08731 Eigenvalues --- 0.09859 0.13902 0.13902 0.13904 0.13904 Eigenvalues --- 0.16010 0.16481 0.17359 0.25000 0.25764 Eigenvalues --- 0.25764 0.25765 0.25765 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000024D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.31D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95603 0.00000 0.00000 0.00001 0.00001 3.95604 R2 3.95603 0.00000 0.00000 -0.00001 -0.00001 3.95602 R3 3.95603 0.00000 0.00000 0.00001 0.00001 3.95604 R4 3.95603 0.00000 0.00000 -0.00001 -0.00001 3.95602 R5 4.70413 0.00000 0.00000 0.00001 0.00001 4.70414 R6 4.70413 0.00000 0.00000 0.00001 0.00001 4.70414 R7 4.70413 0.00000 0.00000 0.00001 0.00001 4.70414 R8 4.70413 0.00000 0.00000 0.00001 0.00001 4.70414 A1 1.54056 0.00000 0.00000 0.00002 0.00002 1.54058 A2 1.54056 0.00000 0.00000 0.00002 0.00002 1.54058 A3 2.12514 0.00000 0.00000 -0.00002 -0.00002 2.12511 A4 1.91640 0.00001 0.00000 0.00005 0.00005 1.91645 A5 1.91640 0.00001 0.00000 0.00005 0.00005 1.91645 A6 1.91660 0.00000 0.00000 -0.00003 -0.00003 1.91657 A7 1.91660 0.00000 0.00000 -0.00003 -0.00003 1.91657 A8 1.60103 0.00000 0.00000 -0.00002 -0.00002 1.60102 A9 2.12514 0.00000 0.00000 -0.00002 -0.00002 2.12511 A10 1.91640 0.00001 0.00000 0.00005 0.00005 1.91645 A11 1.91640 0.00001 0.00000 0.00005 0.00005 1.91645 A12 1.91660 0.00000 0.00000 -0.00003 -0.00003 1.91657 A13 1.91660 0.00000 0.00000 -0.00003 -0.00003 1.91657 A14 1.60103 0.00000 0.00000 -0.00002 -0.00002 1.60102 D1 -1.95090 0.00000 0.00000 -0.00007 -0.00007 -1.95097 D2 1.95135 0.00000 0.00000 -0.00006 -0.00006 1.95129 D3 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D4 1.95090 0.00000 0.00000 0.00007 0.00007 1.95097 D5 -1.95135 0.00000 0.00000 0.00006 0.00006 -1.95129 D6 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D7 1.95090 0.00000 0.00000 0.00007 0.00007 1.95097 D8 -1.95135 0.00000 0.00000 0.00006 0.00006 -1.95129 D9 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D10 -1.95090 0.00000 0.00000 -0.00007 -0.00007 -1.95097 D11 1.95135 0.00000 0.00000 -0.00006 -0.00006 1.95129 D12 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.843622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0934 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0934 -DE/DX = 0.0 ! ! R3 R(3,7) 2.0934 -DE/DX = 0.0 ! ! R4 R(4,7) 2.0934 -DE/DX = 0.0 ! ! R5 R(5,7) 2.4893 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4893 -DE/DX = 0.0 ! ! R7 R(6,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(7,5,8) 88.2675 -DE/DX = 0.0 ! ! A2 A(7,6,8) 88.2675 -DE/DX = 0.0 ! ! A3 A(3,7,4) 121.7613 -DE/DX = 0.0 ! ! A4 A(3,7,5) 109.8017 -DE/DX = 0.0 ! ! A5 A(3,7,6) 109.8017 -DE/DX = 0.0 ! ! A6 A(4,7,5) 109.813 -DE/DX = 0.0 ! ! A7 A(4,7,6) 109.813 -DE/DX = 0.0 ! ! A8 A(5,7,6) 91.7325 -DE/DX = 0.0 ! ! A9 A(1,8,2) 121.7613 -DE/DX = 0.0 ! ! A10 A(1,8,5) 109.8017 -DE/DX = 0.0 ! ! A11 A(1,8,6) 109.8017 -DE/DX = 0.0 ! ! A12 A(2,8,5) 109.813 -DE/DX = 0.0 ! ! A13 A(2,8,6) 109.813 -DE/DX = 0.0 ! ! A14 A(5,8,6) 91.7325 -DE/DX = 0.0 ! ! D1 D(8,5,7,3) -111.7781 -DE/DX = 0.0 ! ! D2 D(8,5,7,4) 111.8043 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.006 -DE/DX = 0.0 ! ! D4 D(7,5,8,1) 111.7781 -DE/DX = 0.0 ! ! D5 D(7,5,8,2) -111.8043 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) -0.006 -DE/DX = 0.0 ! ! D7 D(8,6,7,3) 111.7781 -DE/DX = 0.0 ! ! D8 D(8,6,7,4) -111.8043 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) -0.006 -DE/DX = 0.0 ! ! D10 D(7,6,8,1) -111.7781 -DE/DX = 0.0 ! ! D11 D(7,6,8,2) 111.8043 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.751717 1.829037 2 17 0 0.000000 2.752549 -1.828656 3 17 0 0.000000 -2.751717 1.829037 4 17 0 0.000000 -2.752549 -1.828656 5 35 0 1.786624 0.000000 -0.000170 6 35 0 -1.786624 0.000000 -0.000170 7 13 0 0.000000 -1.733401 -0.000040 8 13 0 0.000000 1.733401 -0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657693 0.000000 3 Cl 5.503434 6.608756 0.000000 4 Cl 6.608756 5.505098 3.657693 0.000000 5 Br 3.756324 3.756583 3.756324 3.756583 0.000000 6 Br 3.756324 3.756583 3.756324 3.756583 3.573248 7 Al 4.843739 4.844335 2.093440 2.093442 2.489318 8 Al 2.093440 2.093442 4.843739 4.844335 2.489318 6 7 8 6 Br 0.000000 7 Al 2.489318 0.000000 8 Al 2.489318 3.466802 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] 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 17 0 0.000000 2.751717 1.829037 2 17 0 0.000000 2.752549 -1.828656 3 17 0 0.000000 -2.751717 1.829037 4 17 0 0.000000 -2.752549 -1.828656 5 35 0 1.786624 0.000000 -0.000170 6 35 0 -1.786624 0.000000 -0.000170 7 13 0 0.000000 -1.733401 -0.000040 8 13 0 0.000000 1.733401 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201207 0.2991418 0.2929038 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\alcl4br2 op timisation isomer 1\\0,1\Cl,0.,2.751717,1.829037\Cl,0.,2.752549,-1.828 656\Cl,0.,-2.751717,1.829037\Cl,0.,-2.752549,-1.828656\Br,1.786624,0., -0.00017\Br,-1.786624,0.,-0.00017\Al,0.,-1.733401,-0.00004\Al,0.,1.733 401,-0.00004\\Version=EM64L-G09RevC.01\State=1-A1\HF=-2352.406308\RMSD =9.347e-09\RMSF=3.275e-06\Dipole=0.,0.,-0.0004852\Quadrupole=5.3282832 ,-3.2343229,-2.0939603,0.,0.,0.\PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\\@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 28.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 17:35:03 2012.