Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63590/Gau-30366.inp -scrdir=/home/scan-user-1/run/63590/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 30367. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2695826.cx1b/rwf ------------------------------------------------------------- # opt b3lyp/gen nosymm geom=connectivity pseudo=cards gfinput ------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- 631g(dp)_isomer3 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 4.81873 2.28168 -1.61347 Al 4.67607 0.26621 -0.67186 Cl 3.50394 -0.1053 1.02594 Cl 6.76949 -0.62037 -0.3416 Cl 4.21987 -1.33102 -2.25952 Al 6.24991 -2.30872 -1.81141 Br 7.57396 -2.2154 -3.60244 Cl 5.93132 -4.07836 -0.7338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2292 estimate D2E/DX2 ! ! R2 R(2,3) 2.0963 estimate D2E/DX2 ! ! R3 R(2,4) 2.2973 estimate D2E/DX2 ! ! R4 R(2,5) 2.2978 estimate D2E/DX2 ! ! R5 R(4,6) 2.298 estimate D2E/DX2 ! ! R6 R(5,6) 2.2973 estimate D2E/DX2 ! ! R7 R(6,7) 2.2293 estimate D2E/DX2 ! ! R8 R(6,8) 2.0963 estimate D2E/DX2 ! ! A1 A(1,2,3) 122.5561 estimate D2E/DX2 ! ! A2 A(1,2,4) 110.5693 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4457 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9477 estimate D2E/DX2 ! ! A5 A(3,2,5) 108.9899 estimate D2E/DX2 ! ! A6 A(4,2,5) 90.6873 estimate D2E/DX2 ! ! A7 A(2,4,6) 89.1721 estimate D2E/DX2 ! ! A8 A(2,5,6) 89.1754 estimate D2E/DX2 ! ! A9 A(4,6,5) 90.6807 estimate D2E/DX2 ! ! A10 A(4,6,7) 110.4153 estimate D2E/DX2 ! ! A11 A(4,6,8) 109.0136 estimate D2E/DX2 ! ! A12 A(5,6,7) 110.5061 estimate D2E/DX2 ! ! A13 A(5,6,8) 108.9803 estimate D2E/DX2 ! ! A14 A(7,6,8) 122.5889 estimate D2E/DX2 ! ! D1 D(1,2,4,6) -116.2227 estimate D2E/DX2 ! ! D2 D(3,2,4,6) 106.341 estimate D2E/DX2 ! ! D3 D(5,2,4,6) -4.0354 estimate D2E/DX2 ! ! D4 D(1,2,5,6) 116.3369 estimate D2E/DX2 ! ! D5 D(3,2,5,6) -106.3007 estimate D2E/DX2 ! ! D6 D(4,2,5,6) 4.0366 estimate D2E/DX2 ! ! D7 D(2,4,6,5) 4.0363 estimate D2E/DX2 ! ! D8 D(2,4,6,7) 116.2606 estimate D2E/DX2 ! ! D9 D(2,4,6,8) -106.3367 estimate D2E/DX2 ! ! D10 D(2,5,6,4) -4.0353 estimate D2E/DX2 ! ! D11 D(2,5,6,7) -116.1765 estimate D2E/DX2 ! ! D12 D(2,5,6,8) 106.3685 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 35 0 4.818731 2.281679 -1.613472 2 13 0 4.676075 0.266205 -0.671857 3 17 0 3.503936 -0.105297 1.025941 4 17 0 6.769491 -0.620368 -0.341598 5 17 0 4.219867 -1.331017 -2.259520 6 13 0 6.249907 -2.308717 -1.811406 7 35 0 7.573956 -2.215401 -3.602435 8 17 0 5.931318 -4.078361 -0.733795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.229153 0.000000 3 Cl 3.793790 2.096292 0.000000 4 Cl 3.720888 2.297275 3.577612 0.000000 5 Cl 3.718547 2.297807 3.578994 3.268643 0.000000 6 Al 4.812398 3.225793 4.521720 2.298005 2.297339 7 Br 5.636574 4.810860 6.514558 3.718111 3.719606 8 Cl 6.516271 4.522690 4.977358 3.579674 3.578380 6 7 8 6 Al 0.000000 7 Br 2.229260 0.000000 8 Cl 2.096279 3.794466 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5521463 0.2509327 0.1977464 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 0.1398310000D+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 **** 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 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 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 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 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 13 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 17 No pseudopotential on this center. ====================================================================================================== Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.1427825006 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not used in FoFCou. 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=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41506976 A.U. after 12 cycles Convg = 0.6317D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.58913-101.58911-101.53446-101.53439 -56.15956 Alpha occ. eigenvalues -- -56.15952 -9.52489 -9.52483 -9.46820 -9.46813 Alpha occ. eigenvalues -- -7.28279 -7.28277 -7.28205 -7.28204 -7.27854 Alpha occ. eigenvalues -- -7.27851 -7.22781 -7.22774 -7.22316 -7.22309 Alpha occ. eigenvalues -- -7.22297 -7.22290 -4.24830 -4.24826 -2.80216 Alpha occ. eigenvalues -- -2.80213 -2.80153 -2.80149 -2.79979 -2.79976 Alpha occ. eigenvalues -- -0.90820 -0.88553 -0.83449 -0.83290 -0.78609 Alpha occ. eigenvalues -- -0.78519 -0.50865 -0.50712 -0.46176 -0.43418 Alpha occ. eigenvalues -- -0.42486 -0.41170 -0.40994 -0.39936 -0.38889 Alpha occ. eigenvalues -- -0.37385 -0.35243 -0.35142 -0.34799 -0.34774 Alpha occ. eigenvalues -- -0.32647 -0.32640 -0.32333 -0.32180 Alpha virt. eigenvalues -- -0.05786 -0.04162 -0.02831 0.01555 0.02083 Alpha virt. eigenvalues -- 0.03097 0.03416 0.05727 0.08503 0.11545 Alpha virt. eigenvalues -- 0.13515 0.14708 0.15295 0.17107 0.18456 Alpha virt. eigenvalues -- 0.19858 0.27989 0.32836 0.33125 0.33787 Alpha virt. eigenvalues -- 0.33975 0.34601 0.36791 0.37593 0.38139 Alpha virt. eigenvalues -- 0.40512 0.43568 0.43632 0.47657 0.47868 Alpha virt. eigenvalues -- 0.50945 0.51238 0.52232 0.54007 0.54314 Alpha virt. eigenvalues -- 0.54684 0.55510 0.55627 0.58591 0.62285 Alpha virt. eigenvalues -- 0.62292 0.63473 0.64450 0.65378 0.65512 Alpha virt. eigenvalues -- 0.67950 0.69033 0.75972 0.80144 0.80822 Alpha virt. eigenvalues -- 0.81767 0.84598 0.84797 0.85857 0.85936 Alpha virt. eigenvalues -- 0.86127 0.86285 0.89933 0.95425 0.95546 Alpha virt. eigenvalues -- 0.97526 0.98097 1.05572 1.07009 1.09460 Alpha virt. eigenvalues -- 1.14647 1.25628 1.26215 19.19348 19.56411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.717314 0.464523 -0.017287 -0.019195 -0.019309 -0.002033 2 Al 0.464523 11.291566 0.420014 0.199873 0.199653 -0.043262 3 Cl -0.017287 0.420014 16.830880 -0.019427 -0.019359 -0.004492 4 Cl -0.019195 0.199873 -0.019427 16.886306 -0.048602 0.199615 5 Cl -0.019309 0.199653 -0.019359 -0.048602 16.886229 0.199885 6 Al -0.002033 -0.043262 -0.004492 0.199615 0.199885 11.291478 7 Br 0.000006 -0.002023 -0.000004 -0.019330 -0.019256 0.464437 8 Cl -0.000004 -0.004494 0.000013 -0.019325 -0.019389 0.420045 7 8 1 Br 0.000006 -0.000004 2 Al -0.002023 -0.004494 3 Cl -0.000004 0.000013 4 Cl -0.019330 -0.019325 5 Cl -0.019256 -0.019389 6 Al 0.464437 0.420045 7 Br 6.717580 -0.017258 8 Cl -0.017258 16.830614 Mulliken atomic charges: 1 1 Br -0.124016 2 Al 0.474149 3 Cl -0.190338 4 Cl -0.159915 5 Cl -0.159852 6 Al 0.474326 7 Br -0.124152 8 Cl -0.190203 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.124016 2 Al 0.474149 3 Cl -0.190338 4 Cl -0.159915 5 Cl -0.159852 6 Al 0.474326 7 Br -0.124152 8 Cl -0.190203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 14454.2646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1514 Y= 0.2136 Z= -0.2795 Tot= 0.3830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0118 YY= -115.0216 ZZ= -109.7743 XY= 3.5212 XZ= 3.7140 YZ= 1.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2575 YY= -4.7524 ZZ= 0.4949 XY= 3.5212 XZ= 3.7140 YZ= 1.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1764.0458 YYY= 333.5332 ZZZ= 434.0099 XYY= -637.5707 XXY= 135.7202 XXZ= 190.4666 XZZ= -616.6811 YZZ= 104.0239 YYZ= 148.1095 XYZ= -3.0527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20694.1931 YYYY= -3030.2979 ZZZZ= -2409.3658 XXXY= 2336.6052 XXXZ= 3097.0744 YYYX= 2247.8910 YYYZ= -607.8593 ZZZX= 2741.8289 ZZZY= -597.8525 XXYY= -4232.8009 XXZZ= -4073.4057 YYZZ= -887.8914 XXYZ= -269.9254 YYXZ= 941.6724 ZZXY= 731.2055 N-N= 8.311427825006D+02 E-N=-7.245953791608D+03 KE= 2.329998307914D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000636638 0.011792344 -0.005183953 2 13 -0.001347510 -0.011109059 0.005873672 3 17 -0.000069637 0.000650577 -0.000144914 4 17 -0.000281818 -0.000111609 -0.000148990 5 17 0.000229501 0.000033052 0.000242005 6 13 -0.007294922 -0.001257730 0.010184387 7 35 0.007699229 0.000152349 -0.010313310 8 17 0.000428518 -0.000149923 -0.000508898 ------------------------------------------------------------------- Cartesian Forces: Max 0.011792344 RMS 0.005209730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012892178 RMS 0.003188822 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00241 0.10106 0.12719 0.12722 0.13541 Eigenvalues --- 0.13552 0.13696 0.13707 0.14746 0.14786 Eigenvalues --- 0.14939 0.15720 0.16062 0.16813 0.18094 Eigenvalues --- 0.25000 0.25545 0.25546 RFO step: Lambda=-2.67155410D-03 EMin= 2.40724972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04261812 RMS(Int)= 0.00043814 Iteration 2 RMS(Cart)= 0.00069258 RMS(Int)= 0.00008471 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21249 0.01289 0.00000 0.09925 0.09925 4.31174 R2 3.96142 -0.00019 0.00000 -0.00075 -0.00075 3.96067 R3 4.34122 0.00046 0.00000 0.00307 0.00307 4.34430 R4 4.34223 0.00046 0.00000 0.00304 0.00304 4.34527 R5 4.34260 0.00045 0.00000 0.00296 0.00296 4.34556 R6 4.34134 0.00046 0.00000 0.00306 0.00306 4.34440 R7 4.21269 0.01287 0.00000 0.09907 0.09907 4.31176 R8 3.96139 -0.00020 0.00000 -0.00078 -0.00078 3.96062 A1 2.13901 -0.00099 0.00000 -0.00483 -0.00484 2.13417 A2 1.92980 0.00040 0.00000 0.00117 0.00121 1.93101 A3 1.92764 0.00049 0.00000 0.00183 0.00187 1.92951 A4 1.90150 0.00071 0.00000 0.00320 0.00324 1.90473 A5 1.90223 0.00070 0.00000 0.00316 0.00320 1.90543 A6 1.58279 -0.00137 0.00000 -0.00413 -0.00434 1.57845 A7 1.55635 0.00138 0.00000 0.00628 0.00602 1.56237 A8 1.55640 0.00138 0.00000 0.00626 0.00600 1.56241 A9 1.58268 -0.00137 0.00000 -0.00411 -0.00432 1.57836 A10 1.92711 0.00051 0.00000 0.00200 0.00204 1.92915 A11 1.90265 0.00069 0.00000 0.00301 0.00304 1.90569 A12 1.92870 0.00045 0.00000 0.00156 0.00160 1.93030 A13 1.90206 0.00072 0.00000 0.00317 0.00321 1.90527 A14 2.13958 -0.00104 0.00000 -0.00514 -0.00514 2.13444 D1 -2.02847 0.00002 0.00000 0.03001 0.03004 -1.99842 D2 1.85600 0.00039 0.00000 0.03277 0.03273 1.88873 D3 -0.07043 0.00005 0.00000 0.03048 0.03048 -0.03995 D4 2.03046 -0.00010 0.00000 -0.03061 -0.03065 1.99982 D5 -1.85530 -0.00039 0.00000 -0.03281 -0.03277 -1.88807 D6 0.07045 -0.00005 0.00000 -0.03049 -0.03049 0.03996 D7 0.07045 -0.00005 0.00000 -0.03049 -0.03049 0.03996 D8 2.02913 -0.00004 0.00000 -0.03015 -0.03018 1.99895 D9 -1.85593 -0.00040 0.00000 -0.03276 -0.03273 -1.88865 D10 -0.07043 0.00005 0.00000 0.03048 0.03048 -0.03995 D11 -2.02766 -0.00001 0.00000 0.02974 0.02978 -1.99788 D12 1.85648 0.00038 0.00000 0.03260 0.03257 1.88905 Item Value Threshold Converged? Maximum Force 0.012892 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.090772 0.001800 NO RMS Displacement 0.042736 0.001200 NO Predicted change in Energy=-1.378081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 4.843180 2.308380 -1.654879 2 13 0 4.667284 0.262916 -0.659302 3 17 0 3.480744 -0.057263 1.038457 4 17 0 6.748212 -0.648459 -0.307043 5 17 0 4.202369 -1.358306 -2.222252 6 13 0 6.247347 -2.321437 -1.803140 7 35 0 7.592569 -2.180869 -3.640721 8 17 0 5.961575 -4.116239 -0.759262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.281674 0.000000 3 Cl 3.834913 2.095896 0.000000 4 Cl 3.766790 2.298902 3.582769 0.000000 5 Cl 3.765254 2.299417 3.584087 3.263928 0.000000 6 Al 4.840339 3.237876 4.566755 2.299571 2.298959 7 Br 5.626373 4.839239 6.581149 3.764920 3.765916 8 Cl 6.582452 4.567513 5.085431 3.584522 3.583482 6 7 8 6 Al 0.000000 7 Br 2.281685 0.000000 8 Cl 2.095868 3.835180 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5376704 0.2490781 0.1946454 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.0976607233 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not used in FoFCou. 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=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41618723 A.U. after 10 cycles Convg = 0.5103D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000223796 -0.001744909 0.000988016 2 13 -0.000179987 0.000857399 -0.000118219 3 17 0.000147321 0.000764122 -0.000477886 4 17 -0.000312595 0.000102159 -0.000701383 5 17 0.000660965 0.000390695 0.000043965 6 13 0.000559061 -0.000260478 -0.000608120 7 35 -0.001164426 -0.000289505 0.001623393 8 17 0.000513457 0.000180516 -0.000749767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744909 RMS 0.000723466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002012971 RMS 0.000684998 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-03 DEPred=-1.38D-03 R= 8.11D-01 SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3287D-01 Trust test= 8.11D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.10138 0.12721 0.13512 0.13515 Eigenvalues --- 0.13654 0.13661 0.14182 0.14758 0.14808 Eigenvalues --- 0.14926 0.15721 0.16123 0.17578 0.18103 Eigenvalues --- 0.24786 0.25546 0.25587 RFO step: Lambda=-6.02031982D-05 EMin= 2.32828655D-03 Quartic linear search produced a step of -0.12177. Iteration 1 RMS(Cart)= 0.02962321 RMS(Int)= 0.00028377 Iteration 2 RMS(Cart)= 0.00031399 RMS(Int)= 0.00003213 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31174 -0.00201 -0.01209 -0.00071 -0.01280 4.29894 R2 3.96067 -0.00059 0.00009 -0.00212 -0.00203 3.95864 R3 4.34430 -0.00016 -0.00037 -0.00050 -0.00088 4.34342 R4 4.34527 -0.00016 -0.00037 -0.00056 -0.00094 4.34433 R5 4.34556 -0.00018 -0.00036 -0.00066 -0.00102 4.34454 R6 4.34440 -0.00016 -0.00037 -0.00052 -0.00089 4.34351 R7 4.31176 -0.00201 -0.01206 -0.00073 -0.01279 4.29897 R8 3.96062 -0.00060 0.00009 -0.00216 -0.00207 3.95855 A1 2.13417 -0.00082 0.00059 -0.00454 -0.00395 2.13022 A2 1.93101 -0.00012 -0.00015 -0.00097 -0.00111 1.92991 A3 1.92951 -0.00007 -0.00023 -0.00054 -0.00076 1.92875 A4 1.90473 0.00085 -0.00039 0.00447 0.00409 1.90882 A5 1.90543 0.00085 -0.00039 0.00442 0.00404 1.90947 A6 1.57845 -0.00057 0.00053 -0.00186 -0.00141 1.57704 A7 1.56237 0.00056 -0.00073 0.00287 0.00204 1.56441 A8 1.56241 0.00056 -0.00073 0.00285 0.00202 1.56443 A9 1.57836 -0.00057 0.00053 -0.00183 -0.00139 1.57697 A10 1.92915 -0.00006 -0.00025 -0.00043 -0.00066 1.92849 A11 1.90569 0.00084 -0.00037 0.00434 0.00398 1.90967 A12 1.93030 -0.00009 -0.00020 -0.00074 -0.00092 1.92938 A13 1.90527 0.00086 -0.00039 0.00446 0.00408 1.90936 A14 2.13444 -0.00086 0.00063 -0.00476 -0.00413 2.13030 D1 -1.99842 0.00003 -0.00366 0.02696 0.02331 -1.97512 D2 1.88873 0.00051 -0.00399 0.03009 0.02609 1.91482 D3 -0.03995 -0.00030 -0.00371 0.02545 0.02174 -0.01821 D4 1.99982 -0.00008 0.00373 -0.02735 -0.02363 1.97618 D5 -1.88807 -0.00052 0.00399 -0.03014 -0.02614 -1.91421 D6 0.03996 0.00030 0.00371 -0.02546 -0.02174 0.01822 D7 0.03996 0.00030 0.00371 -0.02545 -0.02174 0.01822 D8 1.99895 -0.00005 0.00368 -0.02706 -0.02340 1.97555 D9 -1.88865 -0.00052 0.00399 -0.03013 -0.02613 -1.91479 D10 -0.03995 -0.00030 -0.00371 0.02545 0.02173 -0.01821 D11 -1.99788 0.00001 -0.00363 0.02677 0.02316 -1.97472 D12 1.88905 0.00051 -0.00397 0.03001 0.02603 1.91508 Item Value Threshold Converged? Maximum Force 0.002013 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.080467 0.001800 NO RMS Displacement 0.029573 0.001200 NO Predicted change in Energy=-5.938994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 4.865565 2.286550 -1.675928 2 13 0 4.665499 0.262483 -0.656954 3 17 0 3.467956 -0.014681 1.039323 4 17 0 6.736189 -0.664224 -0.287811 5 17 0 4.192703 -1.373519 -2.201300 6 13 0 6.247022 -2.323856 -1.801710 7 35 0 7.579572 -2.145927 -3.636891 8 17 0 5.988775 -4.138103 -0.786872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.274902 0.000000 3 Cl 3.823815 2.094823 0.000000 4 Cl 3.759411 2.298437 3.586717 0.000000 5 Cl 3.758306 2.298922 3.587943 3.260960 0.000000 6 Al 4.814570 3.240498 4.596407 2.299033 2.298486 7 Br 5.555003 4.813760 6.581380 3.758068 3.758778 8 Cl 6.582414 4.597075 5.166442 3.588248 3.587395 6 7 8 6 Al 0.000000 7 Br 2.274915 0.000000 8 Cl 2.094774 3.823873 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5371641 0.2511923 0.1958154 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.7468442813 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not used in FoFCou. 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=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626166 A.U. after 10 cycles Convg = 0.6211D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000081348 -0.000115539 0.000184424 2 13 -0.000148359 -0.000354349 0.000301688 3 17 0.000009218 0.000468380 -0.000185348 4 17 -0.000165528 0.000075060 -0.000444438 5 17 0.000401346 0.000253646 -0.000003640 6 13 -0.000232090 -0.000160143 0.000403428 7 35 -0.000091204 -0.000159363 0.000155874 8 17 0.000307966 -0.000007692 -0.000411987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468380 RMS 0.000255546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000595934 RMS 0.000311062 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.44D-05 DEPred=-5.94D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5550D-01 Trust test= 1.25D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00238 0.10138 0.11067 0.12721 0.13520 Eigenvalues --- 0.13521 0.13637 0.13644 0.14722 0.14754 Eigenvalues --- 0.14915 0.15721 0.15836 0.16236 0.18104 Eigenvalues --- 0.22806 0.25546 0.25625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.79145708D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49625 -0.49625 Iteration 1 RMS(Cart)= 0.02517041 RMS(Int)= 0.00021893 Iteration 2 RMS(Cart)= 0.00023301 RMS(Int)= 0.00004692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004692 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29894 -0.00019 -0.00635 0.00388 -0.00247 4.29648 R2 3.95864 -0.00022 -0.00101 -0.00061 -0.00162 3.95703 R3 4.34342 -0.00005 -0.00044 -0.00013 -0.00057 4.34285 R4 4.34433 -0.00006 -0.00046 -0.00022 -0.00069 4.34365 R5 4.34454 -0.00007 -0.00050 -0.00033 -0.00084 4.34370 R6 4.34351 -0.00005 -0.00044 -0.00016 -0.00061 4.34290 R7 4.29897 -0.00019 -0.00635 0.00390 -0.00245 4.29652 R8 3.95855 -0.00023 -0.00103 -0.00068 -0.00171 3.95684 A1 2.13022 -0.00057 -0.00196 -0.00344 -0.00540 2.12482 A2 1.92991 -0.00004 -0.00055 -0.00052 -0.00105 1.92886 A3 1.92875 0.00000 -0.00038 -0.00020 -0.00055 1.92820 A4 1.90882 0.00055 0.00203 0.00324 0.00529 1.91411 A5 1.90947 0.00054 0.00200 0.00316 0.00518 1.91465 A6 1.57704 -0.00041 -0.00070 -0.00154 -0.00236 1.57468 A7 1.56441 0.00041 0.00101 0.00165 0.00252 1.56692 A8 1.56443 0.00040 0.00100 0.00163 0.00249 1.56693 A9 1.57697 -0.00041 -0.00069 -0.00151 -0.00232 1.57465 A10 1.92849 0.00001 -0.00033 -0.00012 -0.00042 1.92807 A11 1.90967 0.00054 0.00197 0.00314 0.00513 1.91480 A12 1.92938 -0.00002 -0.00046 -0.00039 -0.00083 1.92855 A13 1.90936 0.00055 0.00203 0.00321 0.00526 1.91462 A14 2.13030 -0.00060 -0.00205 -0.00359 -0.00564 2.12467 D1 -1.97512 -0.00002 0.01157 0.00717 0.01875 -1.95637 D2 1.91482 0.00031 0.01295 0.00948 0.02241 1.93723 D3 -0.01821 -0.00020 0.01079 0.00624 0.01702 -0.00119 D4 1.97618 -0.00001 -0.01173 -0.00746 -0.01920 1.95698 D5 -1.91421 -0.00032 -0.01297 -0.00956 -0.02252 -1.93673 D6 0.01822 0.00020 -0.01079 -0.00624 -0.01703 0.00119 D7 0.01822 0.00020 -0.01079 -0.00624 -0.01703 0.00119 D8 1.97555 0.00001 -0.01161 -0.00730 -0.01893 1.95662 D9 -1.91479 -0.00032 -0.01297 -0.00954 -0.02250 -1.93729 D10 -0.01821 -0.00020 0.01079 0.00624 0.01702 -0.00119 D11 -1.97472 -0.00004 0.01149 0.00704 0.01855 -1.95617 D12 1.91508 0.00031 0.01292 0.00947 0.02237 1.93746 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.072929 0.001800 NO RMS Displacement 0.025131 0.001200 NO Predicted change in Energy=-1.876999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 4.883068 2.271940 -1.692914 2 13 0 4.662993 0.261795 -0.653622 3 17 0 3.455744 0.023911 1.040682 4 17 0 6.725323 -0.677707 -0.272100 5 17 0 4.185245 -1.386190 -2.183090 6 13 0 6.246525 -2.327262 -1.799591 7 35 0 7.570842 -2.119167 -3.635953 8 17 0 6.013542 -4.158597 -0.811552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.273597 0.000000 3 Cl 3.816207 2.093968 0.000000 4 Cl 3.756731 2.298136 3.592466 0.000000 5 Cl 3.756214 2.298559 3.593503 3.256659 0.000000 6 Al 4.798234 3.244077 4.624243 2.298589 2.298164 7 Br 5.502849 4.797798 6.587695 3.756091 3.756372 8 Cl 6.588366 4.624801 5.240847 3.593638 3.593052 6 7 8 6 Al 0.000000 7 Br 2.273619 0.000000 8 Cl 2.093870 3.815980 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5365502 0.2523707 0.1963737 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0914755017 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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. Symmetry not used in FoFCou. 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=37523646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628406 A.U. after 9 cycles Convg = 0.7096D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000016807 0.000239002 -0.000044859 2 13 -0.000027998 -0.000407739 0.000173746 3 17 -0.000045815 0.000166289 -0.000000398 4 17 -0.000021172 0.000038035 -0.000160718 5 17 0.000124192 0.000101864 -0.000035171 6 13 -0.000258204 0.000008795 0.000365785 7 35 0.000146367 -0.000062744 -0.000186866 8 17 0.000099437 -0.000083501 -0.000111519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407739 RMS 0.000162182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000251912 RMS 0.000125713 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.24D-05 DEPred=-1.88D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 6.94D-02 DXNew= 8.4853D-01 2.0813D-01 Trust test= 1.19D+00 RLast= 6.94D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00281 0.08068 0.10148 0.12721 0.13517 Eigenvalues --- 0.13519 0.13600 0.13606 0.14585 0.14747 Eigenvalues --- 0.14873 0.14903 0.15725 0.16392 0.18106 Eigenvalues --- 0.22103 0.25546 0.25704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.72920383D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57268 -0.85226 0.27958 Iteration 1 RMS(Cart)= 0.00288817 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29648 0.00023 0.00217 -0.00038 0.00178 4.29826 R2 3.95703 0.00001 -0.00036 -0.00003 -0.00038 3.95664 R3 4.34285 0.00000 -0.00008 -0.00003 -0.00011 4.34274 R4 4.34365 -0.00001 -0.00013 -0.00012 -0.00026 4.34339 R5 4.34370 -0.00002 -0.00020 -0.00015 -0.00035 4.34335 R6 4.34290 0.00000 -0.00010 -0.00004 -0.00014 4.34276 R7 4.29652 0.00023 0.00217 -0.00038 0.00180 4.29832 R8 3.95684 0.00001 -0.00040 0.00001 -0.00039 3.95645 A1 2.12482 -0.00025 -0.00199 -0.00109 -0.00308 2.12174 A2 1.92886 0.00001 -0.00029 -0.00005 -0.00035 1.92852 A3 1.92820 0.00002 -0.00011 0.00004 -0.00007 1.92813 A4 1.91411 0.00020 0.00188 0.00081 0.00269 1.91680 A5 1.91465 0.00019 0.00184 0.00075 0.00258 1.91723 A6 1.57468 -0.00013 -0.00096 -0.00015 -0.00108 1.57360 A7 1.56692 0.00013 0.00087 0.00014 0.00106 1.56799 A8 1.56693 0.00013 0.00086 0.00014 0.00105 1.56797 A9 1.57465 -0.00013 -0.00094 -0.00014 -0.00105 1.57361 A10 1.92807 0.00003 -0.00006 0.00006 0.00000 1.92807 A11 1.91480 0.00019 0.00183 0.00076 0.00258 1.91738 A12 1.92855 0.00001 -0.00022 -0.00005 -0.00027 1.92828 A13 1.91462 0.00020 0.00187 0.00077 0.00263 1.91725 A14 2.12467 -0.00025 -0.00207 -0.00109 -0.00316 2.12151 D1 -1.95637 -0.00006 0.00422 -0.00583 -0.00162 -1.95799 D2 1.93723 0.00010 0.00554 -0.00500 0.00055 1.93778 D3 -0.00119 -0.00008 0.00367 -0.00585 -0.00218 -0.00337 D4 1.95698 0.00004 -0.00439 0.00575 0.00136 1.95835 D5 -1.93673 -0.00011 -0.00559 0.00494 -0.00065 -1.93738 D6 0.00119 0.00008 -0.00367 0.00586 0.00218 0.00337 D7 0.00119 0.00008 -0.00367 0.00586 0.00218 0.00337 D8 1.95662 0.00004 -0.00430 0.00576 0.00147 1.95809 D9 -1.93729 -0.00011 -0.00558 0.00498 -0.00060 -1.93789 D10 -0.00119 -0.00008 0.00367 -0.00585 -0.00218 -0.00337 D11 -1.95617 -0.00006 0.00415 -0.00586 -0.00171 -1.95789 D12 1.93746 0.00010 0.00554 -0.00499 0.00055 1.93801 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.008117 0.001800 NO RMS Displacement 0.002887 0.001200 NO Predicted change in Energy=-2.801185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 4.881212 2.273705 -1.690610 2 13 0 4.662082 0.261764 -0.652529 3 17 0 3.453735 0.028206 1.041341 4 17 0 6.725120 -0.677116 -0.273654 5 17 0 4.186517 -1.385237 -2.183534 6 13 0 6.246535 -2.328462 -1.798998 7 35 0 7.571639 -2.122606 -3.636222 8 17 0 6.016440 -4.161530 -0.813935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.274541 0.000000 3 Cl 3.813596 2.093765 0.000000 4 Cl 3.757007 2.298079 3.595644 0.000000 5 Cl 3.756785 2.298423 3.596473 3.254779 0.000000 6 Al 4.801645 3.245635 4.628298 2.298404 2.298089 7 Br 5.509205 4.801370 6.592627 3.756714 3.756736 8 Cl 6.593144 4.628808 5.250086 3.596564 3.596140 6 7 8 6 Al 0.000000 7 Br 2.274571 0.000000 8 Cl 2.093665 3.813288 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5372868 0.2518200 0.1961058 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8499218064 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=37523646. SCF Done: E(RB3LYP) = -2352.41628765 A.U. after 7 cycles Convg = 0.4717D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000009916 0.000033072 0.000016518 2 13 0.000044328 -0.000073569 -0.000040899 3 17 -0.000025811 0.000028227 0.000027461 4 17 0.000002126 -0.000006291 -0.000013378 5 17 0.000005048 0.000014219 0.000001011 6 13 -0.000039041 0.000084622 0.000031585 7 35 0.000014425 -0.000031184 -0.000016942 8 17 0.000008841 -0.000049095 -0.000005355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084622 RMS 0.000033448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062977 RMS 0.000024573 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.59D-06 DEPred=-2.80D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 9.41D-03 DXNew= 8.4853D-01 2.8219D-02 Trust test= 1.28D+00 RLast= 9.41D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00296 0.06526 0.10144 0.12721 0.13517 Eigenvalues --- 0.13519 0.13584 0.13592 0.14523 0.14752 Eigenvalues --- 0.14821 0.14898 0.15727 0.16524 0.18106 Eigenvalues --- 0.22334 0.25546 0.25570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.76663354D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36020 -0.51020 0.21421 -0.06421 Iteration 1 RMS(Cart)= 0.00185477 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29826 0.00002 0.00019 0.00000 0.00019 4.29845 R2 3.95664 0.00003 -0.00003 0.00013 0.00010 3.95675 R3 4.34274 0.00000 -0.00001 -0.00003 -0.00004 4.34270 R4 4.34339 -0.00001 -0.00005 -0.00010 -0.00014 4.34325 R5 4.34335 -0.00001 -0.00007 -0.00009 -0.00016 4.34320 R6 4.34276 0.00000 -0.00002 -0.00003 -0.00005 4.34271 R7 4.29832 0.00002 0.00019 -0.00001 0.00018 4.29850 R8 3.95645 0.00004 -0.00002 0.00014 0.00013 3.95658 A1 2.12174 -0.00006 -0.00055 -0.00021 -0.00076 2.12098 A2 1.92852 0.00002 -0.00004 0.00012 0.00008 1.92859 A3 1.92813 0.00002 0.00001 0.00015 0.00016 1.92829 A4 1.91680 0.00002 0.00044 -0.00003 0.00041 1.91721 A5 1.91723 0.00002 0.00041 -0.00004 0.00038 1.91760 A6 1.57360 0.00000 -0.00012 0.00010 -0.00003 1.57357 A7 1.56799 0.00000 0.00014 -0.00010 0.00002 1.56801 A8 1.56797 0.00000 0.00013 -0.00010 0.00002 1.56800 A9 1.57361 0.00000 -0.00012 0.00010 -0.00003 1.57358 A10 1.92807 0.00002 0.00002 0.00014 0.00017 1.92823 A11 1.91738 0.00002 0.00041 -0.00003 0.00039 1.91776 A12 1.92828 0.00002 -0.00003 0.00011 0.00008 1.92837 A13 1.91725 0.00002 0.00042 -0.00003 0.00039 1.91764 A14 2.12151 -0.00006 -0.00056 -0.00021 -0.00077 2.12074 D1 -1.95799 -0.00003 -0.00190 -0.00003 -0.00193 -1.95991 D2 1.93778 0.00002 -0.00149 0.00018 -0.00131 1.93647 D3 -0.00337 0.00000 -0.00194 0.00019 -0.00176 -0.00513 D4 1.95835 0.00003 0.00185 0.00000 0.00185 1.96020 D5 -1.93738 -0.00002 0.00146 -0.00019 0.00127 -1.93611 D6 0.00337 0.00000 0.00194 -0.00019 0.00176 0.00513 D7 0.00337 0.00000 0.00194 -0.00019 0.00176 0.00513 D8 1.95809 0.00003 0.00186 0.00000 0.00186 1.95995 D9 -1.93789 -0.00002 0.00148 -0.00019 0.00129 -1.93660 D10 -0.00337 0.00000 -0.00194 0.00019 -0.00176 -0.00513 D11 -1.95789 -0.00003 -0.00191 -0.00003 -0.00194 -1.95982 D12 1.93801 0.00002 -0.00149 0.00019 -0.00130 1.93671 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005875 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-1.378904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 4.879314 2.275155 -1.688492 2 13 0 4.662089 0.261775 -0.652586 3 17 0 3.453998 0.026868 1.041351 4 17 0 6.725896 -0.675967 -0.275206 5 17 0 4.187376 -1.384056 -2.184998 6 13 0 6.246578 -2.328405 -1.799012 7 35 0 7.572382 -2.125714 -3.636202 8 17 0 6.015648 -4.160933 -0.812997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.274640 0.000000 3 Cl 3.812920 2.093820 0.000000 4 Cl 3.757175 2.298059 3.596194 0.000000 5 Cl 3.757010 2.298347 3.596926 3.254655 0.000000 6 Al 4.803581 3.245602 4.627469 2.298321 2.298062 7 Br 5.514875 4.803320 6.593497 3.756941 3.756902 8 Cl 6.594011 4.627981 5.247699 3.597035 3.596667 6 7 8 6 Al 0.000000 7 Br 2.274667 0.000000 8 Cl 2.093732 3.812614 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5376436 0.2515679 0.1959982 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8369645751 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=37523646. SCF Done: E(RB3LYP) = -2352.41628782 A.U. after 6 cycles Convg = 0.6705D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000883 0.000007307 0.000012845 2 13 0.000028179 -0.000013140 -0.000037954 3 17 -0.000006830 0.000003746 0.000013074 4 17 -0.000003959 -0.000014619 0.000006453 5 17 -0.000005918 -0.000000050 0.000012943 6 13 -0.000004347 0.000048309 -0.000007489 7 35 -0.000000502 -0.000014679 -0.000001523 8 17 -0.000005740 -0.000016874 0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048309 RMS 0.000016174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017117 RMS 0.000010239 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.77D-07 DEPred=-1.38D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.95D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00258 0.06150 0.10140 0.12721 0.13518 Eigenvalues --- 0.13521 0.13584 0.13598 0.14382 0.14739 Eigenvalues --- 0.14890 0.14906 0.15434 0.15727 0.18105 Eigenvalues --- 0.22213 0.24981 0.25546 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.18696 -1.58548 0.55694 -0.22848 0.07007 Iteration 1 RMS(Cart)= 0.00033934 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.29845 0.00000 0.00002 -0.00001 0.00001 4.29846 R2 3.95675 0.00001 0.00016 -0.00004 0.00013 3.95687 R3 4.34270 0.00000 -0.00003 -0.00002 -0.00005 4.34265 R4 4.34325 -0.00001 -0.00011 -0.00004 -0.00015 4.34309 R5 4.34320 -0.00001 -0.00011 -0.00004 -0.00015 4.34305 R6 4.34271 0.00000 -0.00004 -0.00002 -0.00005 4.34265 R7 4.29850 0.00000 0.00001 0.00001 0.00001 4.29851 R8 3.95658 0.00002 0.00018 -0.00004 0.00014 3.95672 A1 2.12098 -0.00002 -0.00026 -0.00002 -0.00028 2.12070 A2 1.92859 0.00001 0.00014 0.00003 0.00017 1.92876 A3 1.92829 0.00002 0.00018 0.00005 0.00023 1.92851 A4 1.91721 -0.00001 -0.00003 -0.00002 -0.00005 1.91716 A5 1.91760 -0.00001 -0.00004 -0.00001 -0.00006 1.91755 A6 1.57357 0.00001 0.00011 -0.00002 0.00010 1.57367 A7 1.56801 -0.00001 -0.00014 0.00002 -0.00011 1.56791 A8 1.56800 -0.00001 -0.00014 0.00002 -0.00010 1.56789 A9 1.57358 0.00001 0.00011 -0.00002 0.00010 1.57368 A10 1.92823 0.00002 0.00018 0.00005 0.00022 1.92845 A11 1.91776 -0.00001 -0.00003 -0.00001 -0.00005 1.91771 A12 1.92837 0.00001 0.00014 0.00003 0.00017 1.92853 A13 1.91764 -0.00001 -0.00003 -0.00002 -0.00006 1.91759 A14 2.12074 -0.00002 -0.00026 -0.00002 -0.00027 2.12047 D1 -1.95991 -0.00001 -0.00030 -0.00005 -0.00035 -1.96027 D2 1.93647 0.00000 -0.00005 -0.00003 -0.00007 1.93640 D3 -0.00513 0.00001 -0.00004 0.00000 -0.00004 -0.00517 D4 1.96020 0.00001 0.00027 0.00003 0.00030 1.96050 D5 -1.93611 0.00000 0.00003 0.00003 0.00006 -1.93605 D6 0.00513 -0.00001 0.00004 0.00000 0.00004 0.00517 D7 0.00513 -0.00001 0.00004 0.00000 0.00004 0.00517 D8 1.95995 0.00001 0.00027 0.00003 0.00030 1.96025 D9 -1.93660 0.00000 0.00004 0.00003 0.00007 -1.93653 D10 -0.00513 0.00001 -0.00004 0.00000 -0.00004 -0.00517 D11 -1.95982 -0.00001 -0.00030 -0.00005 -0.00035 -1.96017 D12 1.93671 0.00000 -0.00004 -0.00003 -0.00006 1.93665 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001193 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-6.281274D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2746 -DE/DX = 0.0 ! ! R2 R(2,3) 2.0938 -DE/DX = 0.0 ! ! R3 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R5 R(4,6) 2.2983 -DE/DX = 0.0 ! ! R6 R(5,6) 2.2981 -DE/DX = 0.0 ! ! R7 R(6,7) 2.2747 -DE/DX = 0.0 ! ! R8 R(6,8) 2.0937 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5232 -DE/DX = 0.0 ! ! A2 A(1,2,4) 110.5003 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.4826 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.8483 -DE/DX = 0.0 ! ! A5 A(3,2,5) 109.8706 -DE/DX = 0.0 ! ! A6 A(4,2,5) 90.1589 -DE/DX = 0.0 ! ! A7 A(2,4,6) 89.8404 -DE/DX = 0.0 ! ! A8 A(2,5,6) 89.8397 -DE/DX = 0.0 ! ! A9 A(4,6,5) 90.1595 -DE/DX = 0.0 ! ! A10 A(4,6,7) 110.4795 -DE/DX = 0.0 ! ! A11 A(4,6,8) 109.8798 -DE/DX = 0.0 ! ! A12 A(5,6,7) 110.4872 -DE/DX = 0.0 ! ! A13 A(5,6,8) 109.8729 -DE/DX = 0.0 ! ! A14 A(7,6,8) 121.5096 -DE/DX = 0.0 ! ! D1 D(1,2,4,6) -112.2947 -DE/DX = 0.0 ! ! D2 D(3,2,4,6) 110.9518 -DE/DX = 0.0 ! ! D3 D(5,2,4,6) -0.2938 -DE/DX = 0.0 ! ! D4 D(1,2,5,6) 112.3111 -DE/DX = 0.0 ! ! D5 D(3,2,5,6) -110.931 -DE/DX = 0.0 ! ! D6 D(4,2,5,6) 0.2939 -DE/DX = 0.0 ! ! D7 D(2,4,6,5) 0.2939 -DE/DX = 0.0 ! ! D8 D(2,4,6,7) 112.2968 -DE/DX = 0.0 ! ! D9 D(2,4,6,8) -110.9589 -DE/DX = 0.0 ! ! D10 D(2,5,6,4) -0.2938 -DE/DX = 0.0 ! ! D11 D(2,5,6,7) -112.2896 -DE/DX = 0.0 ! ! D12 D(2,5,6,8) 110.9654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 4.879314 2.275155 -1.688492 2 13 0 4.662089 0.261775 -0.652586 3 17 0 3.453998 0.026868 1.041351 4 17 0 6.725896 -0.675967 -0.275206 5 17 0 4.187376 -1.384056 -2.184998 6 13 0 6.246578 -2.328405 -1.799012 7 35 0 7.572382 -2.125714 -3.636202 8 17 0 6.015648 -4.160933 -0.812997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.274640 0.000000 3 Cl 3.812920 2.093820 0.000000 4 Cl 3.757175 2.298059 3.596194 0.000000 5 Cl 3.757010 2.298347 3.596926 3.254655 0.000000 6 Al 4.803581 3.245602 4.627469 2.298321 2.298062 7 Br 5.514875 4.803320 6.593497 3.756941 3.756902 8 Cl 6.594011 4.627981 5.247699 3.597035 3.596667 6 7 8 6 Al 0.000000 7 Br 2.274667 0.000000 8 Cl 2.093732 3.812614 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5376436 0.2515679 0.1959982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.59180-101.59178-101.53730-101.53729 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52753 -9.52747 -9.47106 -9.47103 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23067 -7.23066 -7.22601 -7.22600 Alpha occ. eigenvalues -- -7.22579 -7.22578 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88773 -0.83724 -0.83569 -0.78013 Alpha occ. eigenvalues -- -0.77939 -0.51120 -0.50843 -0.46390 -0.43576 Alpha occ. eigenvalues -- -0.42585 -0.41235 -0.41201 -0.40140 -0.38669 Alpha occ. eigenvalues -- -0.37255 -0.35489 -0.35260 -0.35067 -0.34944 Alpha occ. eigenvalues -- -0.32290 -0.32275 -0.31970 -0.31904 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03206 0.01408 0.01947 Alpha virt. eigenvalues -- 0.02804 0.03035 0.05136 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13389 0.14620 0.14931 0.17131 0.18202 Alpha virt. eigenvalues -- 0.19681 0.27899 0.32837 0.33004 0.33487 Alpha virt. eigenvalues -- 0.33671 0.34867 0.37530 0.37710 0.37832 Alpha virt. eigenvalues -- 0.40936 0.43205 0.43770 0.47858 0.47934 Alpha virt. eigenvalues -- 0.50568 0.51295 0.52096 0.53700 0.54153 Alpha virt. eigenvalues -- 0.54393 0.55278 0.55296 0.58694 0.61779 Alpha virt. eigenvalues -- 0.61983 0.63131 0.64133 0.65062 0.65093 Alpha virt. eigenvalues -- 0.66690 0.69205 0.73992 0.79892 0.80711 Alpha virt. eigenvalues -- 0.81571 0.84440 0.84526 0.85539 0.85673 Alpha virt. eigenvalues -- 0.85758 0.86042 0.89706 0.95226 0.95320 Alpha virt. eigenvalues -- 0.97365 0.97531 1.05761 1.06506 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25504 1.25842 19.16072 19.51598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.755248 0.449362 -0.017268 -0.018093 -0.018102 -0.002297 2 Al 0.449362 11.290063 0.420069 0.199065 0.198990 -0.043881 3 Cl -0.017268 0.420069 16.823510 -0.018421 -0.018390 -0.004529 4 Cl -0.018093 0.199065 -0.018421 16.884268 -0.050034 0.198998 5 Cl -0.018102 0.198990 -0.018390 -0.050034 16.884278 0.199071 6 Al -0.002297 -0.043881 -0.004529 0.198998 0.199071 11.290062 7 Br 0.000004 -0.002303 -0.000003 -0.018104 -0.018104 0.449335 8 Cl -0.000003 -0.004525 0.000022 -0.018382 -0.018398 0.420119 7 8 1 Br 0.000004 -0.000003 2 Al -0.002303 -0.004525 3 Cl -0.000003 0.000022 4 Cl -0.018104 -0.018382 5 Cl -0.018104 -0.018398 6 Al 0.449335 0.420119 7 Br 6.755395 -0.017282 8 Cl -0.017282 16.823343 Mulliken atomic charges: 1 1 Br -0.148851 2 Al 0.493160 3 Cl -0.184991 4 Cl -0.159297 5 Cl -0.159312 6 Al 0.493123 7 Br -0.148938 8 Cl -0.184894 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.148851 2 Al 0.493160 3 Cl -0.184991 4 Cl -0.159297 5 Cl -0.159312 6 Al 0.493123 7 Br -0.148938 8 Cl -0.184894 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 14494.7437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0705 Y= -0.0997 Z= 0.1304 Tot= 0.1787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.8055 YY= -115.2953 ZZ= -111.2144 XY= 2.3779 XZ= 6.5587 YZ= 0.8687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9662 YY= -3.5235 ZZ= 0.5573 XY= 2.3779 XZ= 6.5587 YZ= 0.8687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1791.7258 YYY= 331.6447 ZZZ= 440.6633 XYY= -640.2534 XXY= 132.5535 XXZ= 211.1544 XZZ= -626.8318 YZZ= 104.9988 YYZ= 150.4044 XYZ= -5.3056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20960.1685 YYYY= -3071.3105 ZZZZ= -2455.1534 XXXY= 2346.4143 XXXZ= 3261.5279 YYYX= 2249.9807 YYYZ= -612.4471 ZZZX= 2795.3124 ZZZY= -606.1891 XXYY= -4264.6509 XXZZ= -4152.7961 YYZZ= -904.4431 XXYZ= -292.5792 YYXZ= 960.5844 ZZXY= 743.8466 N-N= 8.258369645751D+02 E-N=-7.235100296364D+03 KE= 2.329923119226D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\16-Oct-2012 \0\\# opt b3lyp/gen nosymm geom=connectivity pseudo=cards gfinput\\631 g(dp)_isomer3\\0,1\Br,4.8793142854,2.2751550957,-1.6884915018\Al,4.662 0886197,0.261775154,-0.6525856814\Cl,3.4539980518,0.0268683818,1.04135 06037\Cl,6.7258955793,-0.6759670685,-0.2752059873\Cl,4.1873762739,-1.3 840559942,-2.1849982468\Al,6.2465776047,-2.3284048211,-1.7990118321\Br ,7.5723823047,-2.1257144725,-3.636202171\Cl,6.0156482805,-4.1609332752 ,-0.8129971834\\Version=EM64L-G09RevB.01\HF=-2352.4162878\RMSD=6.705e- 09\RMSF=1.617e-05\Dipole=-0.0277504,-0.0392298,0.0513224\Quadrupole=2. 205292,-2.6196557,0.4143637,1.7679026,4.8762146,0.6458924\PG=C01 [X(Al 2Br2Cl4)]\\@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 4 minutes 4.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 13:24:54 2012.