Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66656/Gau-7239.inp -scrdir=/home/scan-user-1/run/66656/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974573.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 freq isomer 3 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl -1.82814 -3.25982 0. Cl 1.82813 -3.25983 0. Al 0. -2.24158 0. Al 0. 1.00335 0. Br -1.98625 2.11567 0. Cl 0. -0.62253 1.62766 Cl 0. -0.62253 -1.62766 Br 1.98625 2.11567 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0926 estimate D2E/DX2 ! ! R2 R(2,3) 2.0926 estimate D2E/DX2 ! ! R3 R(3,6) 2.2958 estimate D2E/DX2 ! ! R4 R(3,7) 2.2958 estimate D2E/DX2 ! ! R5 R(4,5) 2.2765 estimate D2E/DX2 ! ! R6 R(4,6) 2.3006 estimate D2E/DX2 ! ! R7 R(4,7) 2.3006 estimate D2E/DX2 ! ! R8 R(4,8) 2.2765 estimate D2E/DX2 ! ! A1 A(1,3,2) 121.7655 estimate D2E/DX2 ! ! A2 A(1,3,6) 110.0697 estimate D2E/DX2 ! ! A3 A(1,3,7) 110.0697 estimate D2E/DX2 ! ! A4 A(2,3,6) 110.0696 estimate D2E/DX2 ! ! A5 A(2,3,7) 110.0696 estimate D2E/DX2 ! ! A6 A(6,3,7) 90.3043 estimate D2E/DX2 ! ! A7 A(5,4,6) 110.2008 estimate D2E/DX2 ! ! A8 A(5,4,7) 110.2008 estimate D2E/DX2 ! ! A9 A(5,4,8) 121.5012 estimate D2E/DX2 ! ! A10 A(6,4,7) 90.0628 estimate D2E/DX2 ! ! A11 A(6,4,8) 110.2008 estimate D2E/DX2 ! ! A12 A(7,4,8) 110.2008 estimate D2E/DX2 ! ! A13 A(3,6,4) 89.8164 estimate D2E/DX2 ! ! A14 A(3,7,4) 89.8164 estimate D2E/DX2 ! ! D1 D(1,3,6,4) -111.5487 estimate D2E/DX2 ! ! D2 D(2,3,6,4) 111.5488 estimate D2E/DX2 ! ! D3 D(7,3,6,4) 0.0001 estimate D2E/DX2 ! ! D4 D(1,3,7,4) 111.5487 estimate D2E/DX2 ! ! D5 D(2,3,7,4) -111.5488 estimate D2E/DX2 ! ! D6 D(6,3,7,4) -0.0001 estimate D2E/DX2 ! ! D7 D(5,4,6,3) 111.6137 estimate D2E/DX2 ! ! D8 D(7,4,6,3) -0.0001 estimate D2E/DX2 ! ! D9 D(8,4,6,3) -111.6138 estimate D2E/DX2 ! ! D10 D(5,4,7,3) -111.6137 estimate D2E/DX2 ! ! D11 D(6,4,7,3) 0.0001 estimate D2E/DX2 ! ! D12 D(8,4,7,3) 111.6138 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 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656266 0.000000 3 Al 2.092582 2.092581 0.000000 4 Al 4.638606 4.638607 3.244921 0.000000 5 Br 5.377819 6.591319 4.788612 2.276504 0.000000 6 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 7 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 8 Br 6.591317 5.377820 4.788611 2.276503 3.972504 6 7 8 6 Cl 0.000000 7 Cl 3.255326 0.000000 8 Br 3.753964 3.753964 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851397 0.2773135 0.2026738 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 13 No pseudopotential on this center. 4 13 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 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+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 **** 4 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6975368197 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 82 42 NBsUse= 124 1.00D-06 NBFU= 82 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37523970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632880 A.U. after 12 cycles Convg = 0.3976D-08 -V/T = 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59175-101.59173-101.53679-101.53679 -56.16366 Alpha occ. eigenvalues -- -56.16307 -9.52748 -9.52742 -9.47055 -9.47055 Alpha occ. eigenvalues -- -7.28545 -7.28544 -7.28457 -7.28457 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25257 -4.24984 -2.80632 Alpha occ. eigenvalues -- -2.80560 -2.80422 -2.80408 -2.80314 -2.80123 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51169 -0.50782 -0.46387 -0.43366 Alpha occ. eigenvalues -- -0.43026 -0.41233 -0.40213 -0.40136 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35840 -0.35683 -0.34651 -0.33996 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31898 -0.31306 Alpha virt. eigenvalues -- -0.06634 -0.04453 -0.03243 0.01249 0.02144 Alpha virt. eigenvalues -- 0.02849 0.02955 0.05106 0.08385 0.11545 Alpha virt. eigenvalues -- 0.13461 0.14634 0.14969 0.17039 0.18287 Alpha virt. eigenvalues -- 0.19599 0.27888 0.32451 0.32605 0.33287 Alpha virt. eigenvalues -- 0.34200 0.36332 0.36669 0.37534 0.37801 Alpha virt. eigenvalues -- 0.41401 0.43053 0.43273 0.47046 0.48979 Alpha virt. eigenvalues -- 0.51589 0.51794 0.52021 0.53835 0.54729 Alpha virt. eigenvalues -- 0.54977 0.55365 0.55507 0.57968 0.60432 Alpha virt. eigenvalues -- 0.62342 0.62496 0.63286 0.64102 0.65913 Alpha virt. eigenvalues -- 0.66318 0.69519 0.75102 0.79519 0.80645 Alpha virt. eigenvalues -- 0.81897 0.82491 0.84961 0.85107 0.85149 Alpha virt. eigenvalues -- 0.85258 0.85682 0.89875 0.92664 0.96401 Alpha virt. eigenvalues -- 0.98025 1.01097 1.05236 1.06973 1.09206 Alpha virt. eigenvalues -- 1.14474 1.24646 1.27709 19.30676 19.39618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.817473 -0.017239 0.423931 -0.003775 -0.000004 -0.018354 2 Cl -0.017239 16.817472 0.423932 -0.003775 -0.000002 -0.018354 3 Al 0.423931 0.423932 11.269383 -0.045393 -0.002426 0.204351 4 Al -0.003775 -0.003775 -0.045393 11.316578 0.443872 0.193785 5 Br -0.000004 -0.000002 -0.002426 0.443872 6.763007 -0.018263 6 Cl -0.018354 -0.018354 0.204351 0.193785 -0.018263 16.883863 7 Cl -0.018354 -0.018354 0.204351 0.193785 -0.018263 -0.049988 8 Br -0.000002 -0.000004 -0.002426 0.443872 -0.017697 -0.018263 7 8 1 Cl -0.018354 -0.000002 2 Cl -0.018354 -0.000004 3 Al 0.204351 -0.002426 4 Al 0.193785 0.443872 5 Br -0.018263 -0.017697 6 Cl -0.049988 -0.018263 7 Cl 16.883863 -0.018263 8 Br -0.018263 6.763007 Mulliken atomic charges: 1 1 Cl -0.183675 2 Cl -0.183675 3 Al 0.524298 4 Al 0.461051 5 Br -0.150223 6 Cl -0.158776 7 Cl -0.158776 8 Br -0.150223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183675 2 Cl -0.183675 3 Al 0.524298 4 Al 0.461051 5 Br -0.150223 6 Cl -0.158776 7 Cl -0.158776 8 Br -0.150223 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3014.1961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1920 Z= 0.0000 Tot= 0.1920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6677 YY= -116.6064 ZZ= -102.9026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2754 YY= -5.2142 ZZ= 8.4896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 159.5903 ZZZ= 0.0000 XYY= 0.0001 XXY= 52.6305 XXZ= 0.0000 XZZ= 0.0000 YZZ= 45.4245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1366.2579 YYYY= -3213.9638 ZZZZ= -521.5284 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -778.2700 XXZZ= -323.0464 YYZZ= -587.7755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 8.306975368197D+02 E-N=-7.244837886918D+03 KE= 2.329924668888D+03 Symmetry A' KE= 1.735907073821D+03 Symmetry A" KE= 5.940175950672D+02 2 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 17 0.000030676 0.000003730 0.000000000 2 17 -0.000030522 0.000003630 0.000000000 3 13 -0.000000133 -0.000062425 0.000000000 4 13 -0.000000085 0.000016896 0.000000000 5 35 -0.000001325 0.000010899 0.000000000 6 17 -0.000000049 0.000008113 -0.000070199 7 17 -0.000000049 0.000008113 0.000070199 8 35 0.000001486 0.000011045 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070199 RMS 0.000026072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082650 RMS 0.000031051 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 0.10147 0.11393 0.11394 0.13530 Eigenvalues --- 0.13530 0.13576 0.13576 0.14699 0.14721 Eigenvalues --- 0.14913 0.15714 0.16113 0.16751 0.18102 Eigenvalues --- 0.25000 0.25831 0.25831 RFO step: Lambda=-1.33592838D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026418 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.20D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95441 -0.00003 0.00000 -0.00011 -0.00011 3.95430 R2 3.95441 -0.00003 0.00000 -0.00011 -0.00011 3.95430 R3 4.33839 0.00000 0.00000 -0.00003 -0.00003 4.33836 R4 4.33839 0.00000 0.00000 -0.00003 -0.00003 4.33836 R5 4.30197 0.00001 0.00000 0.00006 0.00006 4.30203 R6 4.34751 -0.00001 0.00000 -0.00009 -0.00009 4.34742 R7 4.34751 -0.00001 0.00000 -0.00009 -0.00009 4.34742 R8 4.30197 0.00001 0.00000 0.00006 0.00006 4.30203 A1 2.12521 -0.00002 0.00000 -0.00007 -0.00007 2.12514 A2 1.92108 0.00002 0.00000 0.00009 0.00009 1.92116 A3 1.92108 0.00002 0.00000 0.00009 0.00009 1.92116 A4 1.92108 0.00002 0.00000 0.00009 0.00009 1.92116 A5 1.92108 0.00002 0.00000 0.00009 0.00009 1.92116 A6 1.57611 -0.00008 0.00000 -0.00034 -0.00034 1.57576 A7 1.92337 0.00002 0.00000 0.00008 0.00008 1.92344 A8 1.92337 0.00002 0.00000 0.00008 0.00008 1.92344 A9 2.12060 -0.00002 0.00000 -0.00005 -0.00005 2.12054 A10 1.57189 -0.00008 0.00000 -0.00031 -0.00031 1.57158 A11 1.92337 0.00002 0.00000 0.00008 0.00008 1.92344 A12 1.92337 0.00002 0.00000 0.00008 0.00008 1.92344 A13 1.56759 0.00008 0.00000 0.00033 0.00033 1.56792 A14 1.56759 0.00008 0.00000 0.00033 0.00033 1.56792 D1 -1.94689 0.00000 0.00000 0.00003 0.00003 -1.94686 D2 1.94689 0.00000 0.00000 -0.00003 -0.00003 1.94686 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94689 0.00000 0.00000 -0.00003 -0.00003 1.94686 D5 -1.94689 0.00000 0.00000 0.00003 0.00003 -1.94686 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94803 -0.00001 0.00000 -0.00003 -0.00003 1.94800 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94803 0.00001 0.00000 0.00003 0.00003 -1.94799 D10 -1.94803 0.00001 0.00000 0.00003 0.00003 -1.94800 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94803 -0.00001 0.00000 -0.00003 -0.00003 1.94799 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-6.679677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0926 -DE/DX = 0.0 ! ! R2 R(2,3) 2.0926 -DE/DX = 0.0 ! ! R3 R(3,6) 2.2958 -DE/DX = 0.0 ! ! R4 R(3,7) 2.2958 -DE/DX = 0.0 ! ! R5 R(4,5) 2.2765 -DE/DX = 0.0 ! ! R6 R(4,6) 2.3006 -DE/DX = 0.0 ! ! R7 R(4,7) 2.3006 -DE/DX = 0.0 ! ! R8 R(4,8) 2.2765 -DE/DX = 0.0 ! ! A1 A(1,3,2) 121.7655 -DE/DX = 0.0 ! ! A2 A(1,3,6) 110.0697 -DE/DX = 0.0 ! ! A3 A(1,3,7) 110.0697 -DE/DX = 0.0 ! ! A4 A(2,3,6) 110.0696 -DE/DX = 0.0 ! ! A5 A(2,3,7) 110.0696 -DE/DX = 0.0 ! ! A6 A(6,3,7) 90.3043 -DE/DX = -0.0001 ! ! A7 A(5,4,6) 110.2008 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.2008 -DE/DX = 0.0 ! ! A9 A(5,4,8) 121.5012 -DE/DX = 0.0 ! ! A10 A(6,4,7) 90.0628 -DE/DX = -0.0001 ! ! A11 A(6,4,8) 110.2008 -DE/DX = 0.0 ! ! A12 A(7,4,8) 110.2008 -DE/DX = 0.0 ! ! A13 A(3,6,4) 89.8164 -DE/DX = 0.0001 ! ! A14 A(3,7,4) 89.8164 -DE/DX = 0.0001 ! ! D1 D(1,3,6,4) -111.5487 -DE/DX = 0.0 ! ! D2 D(2,3,6,4) 111.5488 -DE/DX = 0.0 ! ! D3 D(7,3,6,4) 0.0001 -DE/DX = 0.0 ! ! D4 D(1,3,7,4) 111.5487 -DE/DX = 0.0 ! ! D5 D(2,3,7,4) -111.5488 -DE/DX = 0.0 ! ! D6 D(6,3,7,4) -0.0001 -DE/DX = 0.0 ! ! D7 D(5,4,6,3) 111.6137 -DE/DX = 0.0 ! ! D8 D(7,4,6,3) -0.0001 -DE/DX = 0.0 ! ! D9 D(8,4,6,3) -111.6138 -DE/DX = 0.0 ! ! D10 D(5,4,7,3) -111.6137 -DE/DX = 0.0 ! ! D11 D(6,4,7,3) 0.0001 -DE/DX = 0.0 ! ! D12 D(8,4,7,3) 111.6138 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656266 0.000000 3 Al 2.092582 2.092581 0.000000 4 Al 4.638606 4.638607 3.244921 0.000000 5 Br 5.377819 6.591319 4.788612 2.276504 0.000000 6 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 7 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 8 Br 6.591317 5.377820 4.788611 2.276503 3.972504 6 7 8 6 Cl 0.000000 7 Cl 3.255326 0.000000 8 Br 3.753964 3.753964 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851397 0.2773135 0.2026738 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\alcl4br2 fr eq isomer 3\\0,1\Cl,-1.828137,-3.259819,0.\Cl,1.828129,-3.259825,0.\Al ,-0.000002,-2.241575,0.\Al,0.000001,1.003346,0.\Br,-1.98625,2.115675,0 .\Cl,0.000001,-0.622534,1.627663\Cl,0.000001,-0.622534,-1.627663\Br,1. 986254,2.11567,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=-2352.416328 8\RMSD=3.976e-09\RMSF=2.607e-05\Dipole=0.0000008,-0.0755258,0.\Quadrup ole=-2.4352133,-3.8766067,6.31182,-0.0000072,0.,0.\PG=CS [SG(Al2Br2Cl2 ),X(Cl2)]\\@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 54.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 12:48:35 2012.