Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=H:\Year 3\3rdYearLab\project\ns_isomer4_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 4 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 2.09096 -0.2479 -0.25347 Al -1.35014 0.54536 -0.20108 Cl 0.3275 0.06148 -1.79775 Cl 2.65911 -2.30199 -0.21356 Cl 3.49342 1.34762 -0.43013 Br 0.42479 0.24466 1.64826 Br -2.91805 -1.18358 -0.12518 Cl -1.91336 2.5985 -0.34671 Add virtual bond connecting atoms Br6 and Al1 Dist= 4.87D+00. Add virtual bond connecting atoms Br6 and Al2 Dist= 4.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3644 estimate D2E/DX2 ! ! R2 R(1,4) 2.1316 estimate D2E/DX2 ! ! R3 R(1,5) 2.1316 estimate D2E/DX2 ! ! R4 R(1,6) 2.5759 estimate D2E/DX2 ! ! R5 R(2,3) 2.366 estimate D2E/DX2 ! ! R6 R(2,6) 2.5809 estimate D2E/DX2 ! ! R7 R(2,7) 2.3352 estimate D2E/DX2 ! ! R8 R(2,8) 2.134 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.7013 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.7946 estimate D2E/DX2 ! ! A3 A(3,1,6) 88.5528 estimate D2E/DX2 ! ! A4 A(4,1,5) 123.1939 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.0503 estimate D2E/DX2 ! ! A6 A(5,1,6) 110.0982 estimate D2E/DX2 ! ! A7 A(3,2,6) 88.4008 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.2786 estimate D2E/DX2 ! ! A9 A(3,2,8) 109.7465 estimate D2E/DX2 ! ! A10 A(6,2,7) 110.6218 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.0301 estimate D2E/DX2 ! ! A12 A(7,2,8) 122.5027 estimate D2E/DX2 ! ! A13 A(1,3,2) 96.5947 estimate D2E/DX2 ! ! A14 A(1,6,2) 86.4512 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 110.9713 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -110.7054 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 0.1636 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -0.1493 estimate D2E/DX2 ! ! D5 D(4,1,6,2) -110.622 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 110.4285 estimate D2E/DX2 ! ! D7 D(6,2,3,1) -0.1633 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -111.5895 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 110.5709 estimate D2E/DX2 ! ! D10 D(3,2,6,1) 0.1492 estimate D2E/DX2 ! ! D11 D(7,2,6,1) 111.2465 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -110.312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.090959 -0.247895 -0.253474 2 13 0 -1.350139 0.545363 -0.201078 3 17 0 0.327495 0.061478 -1.797745 4 17 0 2.659111 -2.301994 -0.213562 5 17 0 3.493420 1.347616 -0.430133 6 35 0 0.424793 0.244661 1.648260 7 35 0 -2.918050 -1.183584 -0.125182 8 17 0 -1.913362 2.598503 -0.346710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.531736 0.000000 3 Cl 2.364379 2.365998 0.000000 4 Cl 2.131599 4.917487 3.678596 0.000000 5 Cl 2.131610 4.914890 3.680706 3.750017 0.000000 6 Br 2.575910 2.580863 3.452242 3.865748 3.866872 7 Br 5.097268 2.335244 3.857617 5.688882 6.899777 8 Cl 4.913783 2.133966 3.682857 6.703738 5.550222 6 7 8 6 Br 0.000000 7 Br 4.044698 0.000000 8 Cl 3.871362 3.919522 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.090959 -0.247895 -0.253474 2 13 0 -1.350139 0.545363 -0.201078 3 17 0 0.327495 0.061478 -1.797745 4 17 0 2.659111 -2.301994 -0.213562 5 17 0 3.493420 1.347616 -0.430133 6 35 0 0.424793 0.244661 1.648260 7 35 0 -2.918050 -1.183584 -0.125182 8 17 0 -1.913362 2.598503 -0.346710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5304452 0.2524026 0.2227960 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 769.4189283345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4050. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40529830 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0098 ********************************************************************** 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 -- -101.59039-101.54139-101.54113-101.54097 -56.17450 Alpha occ. eigenvalues -- -56.17415 -9.52472 -9.47433 -9.47408 -9.47394 Alpha occ. eigenvalues -- -7.28321 -7.28164 -7.27847 -7.23424 -7.23399 Alpha occ. eigenvalues -- -7.23385 -7.22925 -7.22903 -7.22901 -7.22886 Alpha occ. eigenvalues -- -7.22879 -7.22865 -4.26006 -4.25885 -2.81431 Alpha occ. eigenvalues -- -2.81333 -2.81326 -2.81216 -2.81138 -2.81005 Alpha occ. eigenvalues -- -0.89139 -0.84032 -0.83637 -0.83126 -0.81835 Alpha occ. eigenvalues -- -0.77718 -0.50105 -0.48699 -0.43731 -0.42912 Alpha occ. eigenvalues -- -0.42065 -0.40325 -0.39646 -0.38233 -0.38122 Alpha occ. eigenvalues -- -0.36145 -0.35831 -0.35493 -0.35065 -0.34885 Alpha occ. eigenvalues -- -0.34476 -0.33966 -0.32181 -0.31889 Alpha virt. eigenvalues -- -0.08976 -0.07552 -0.04518 0.00116 0.01099 Alpha virt. eigenvalues -- 0.01284 0.02477 0.03930 0.08376 0.12065 Alpha virt. eigenvalues -- 0.12757 0.14562 0.15453 0.17383 0.17811 Alpha virt. eigenvalues -- 0.20184 0.30582 0.32472 0.33212 0.33632 Alpha virt. eigenvalues -- 0.34007 0.34536 0.37588 0.39833 0.40002 Alpha virt. eigenvalues -- 0.42722 0.44379 0.45365 0.46612 0.47175 Alpha virt. eigenvalues -- 0.49292 0.50543 0.50812 0.53036 0.53207 Alpha virt. eigenvalues -- 0.54940 0.56344 0.58730 0.59556 0.60017 Alpha virt. eigenvalues -- 0.60717 0.60933 0.62239 0.63775 0.64134 Alpha virt. eigenvalues -- 0.65915 0.67258 0.74478 0.81209 0.82674 Alpha virt. eigenvalues -- 0.83628 0.84924 0.84999 0.85158 0.85250 Alpha virt. eigenvalues -- 0.85577 0.86437 0.91056 0.91138 0.92632 Alpha virt. eigenvalues -- 0.94653 0.95796 0.98797 1.02730 1.07091 Alpha virt. eigenvalues -- 1.20579 1.21979 1.24497 19.14829 19.40288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.249479 -0.030854 0.181837 0.399690 0.399947 0.206731 2 Al -0.030854 11.277658 0.176791 -0.003050 -0.003069 0.201564 3 Cl 0.181837 0.176791 16.969781 -0.015610 -0.015462 -0.046832 4 Cl 0.399690 -0.003050 -0.015610 16.846578 -0.014337 -0.014970 5 Cl 0.399947 -0.003069 -0.015462 -0.014337 16.846903 -0.014878 6 Br 0.206731 0.201564 -0.046832 -0.014970 -0.014878 6.878345 7 Br -0.002393 0.418058 -0.015099 0.000016 -0.000001 -0.014354 8 Cl -0.003560 0.393845 -0.015328 -0.000001 0.000028 -0.014619 7 8 1 Al -0.002393 -0.003560 2 Al 0.418058 0.393845 3 Cl -0.015099 -0.015328 4 Cl 0.000016 -0.000001 5 Cl -0.000001 0.000028 6 Br -0.014354 -0.014619 7 Br 6.797259 -0.014234 8 Cl -0.014234 16.854280 Mulliken charges: 1 1 Al 0.599123 2 Al 0.569057 3 Cl -0.220080 4 Cl -0.198317 5 Cl -0.199132 6 Br -0.180987 7 Br -0.169253 8 Cl -0.200412 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.599123 2 Al 0.569057 3 Cl -0.220080 4 Cl -0.198317 5 Cl -0.199132 6 Br -0.180987 7 Br -0.169253 8 Cl -0.200412 Electronic spatial extent (au): = 3339.6915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1604 Y= 0.0755 Z= -0.2042 Tot= 0.2704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.9863 YY= -115.0757 ZZ= -105.0569 XY= -0.1015 XZ= 0.1985 YZ= 0.4885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9466 YY= -3.0361 ZZ= 6.9827 XY= -0.1015 XZ= 0.1985 YZ= 0.4885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.2662 YYY= -36.3284 ZZZ= 49.0932 XYY= -31.4937 XXY= -11.8155 XXZ= 21.4617 XZZ= -27.7197 YZZ= -10.8597 YYZ= 19.6238 XYZ= -0.1718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3279.9364 YYYY= -1364.6119 ZZZZ= -660.3446 XXXY= 125.1462 XXXZ= 44.4778 YYYX= 149.5933 YYYZ= 18.1655 ZZZX= 34.3091 ZZZY= 19.1612 XXYY= -784.4585 XXZZ= -621.8735 YYZZ= -341.9910 XXYZ= 8.6514 YYXZ= 11.5268 ZZXY= 36.0151 N-N= 7.694189283345D+02 E-N=-7.122418324303D+03 KE= 2.329495119850D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4050. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003306142 0.000726675 0.001373698 2 13 0.001937529 -0.001521971 0.001333074 3 17 0.000186573 0.000552329 0.008959681 4 17 -0.003255808 0.013099180 -0.000370969 5 17 -0.008625541 -0.010302062 0.001027394 6 35 -0.000412964 -0.000605422 -0.012553830 7 35 0.010023964 0.011242805 -0.000596806 8 17 0.003452389 -0.013191534 0.000827758 ------------------------------------------------------------------- Cartesian Forces: Max 0.013191534 RMS 0.006575575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015073698 RMS 0.005905614 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 --- 0.00230 0.06797 0.06887 0.09990 0.10580 Eigenvalues --- 0.12857 0.13084 0.13119 0.13128 0.13140 Eigenvalues --- 0.13186 0.16345 0.17154 0.17788 0.22867 Eigenvalues --- 0.23024 0.23024 0.25000 RFO step: Lambda=-8.57010305D-03 EMin= 2.30015958D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05702919 RMS(Int)= 0.00014496 Iteration 2 RMS(Cart)= 0.00016027 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.46803 -0.00876 0.00000 -0.07071 -0.07073 4.39730 R2 4.02814 -0.01350 0.00000 -0.05652 -0.05652 3.97162 R3 4.02816 -0.01347 0.00000 -0.05641 -0.05641 3.97175 R4 4.86776 -0.00994 0.00000 -0.13325 -0.13323 4.73453 R5 4.47109 -0.00885 0.00000 -0.07129 -0.07131 4.39978 R6 4.87713 -0.01004 0.00000 -0.13507 -0.13505 4.74208 R7 4.41297 -0.01507 0.00000 -0.13897 -0.13897 4.27400 R8 4.03261 -0.01366 0.00000 -0.05758 -0.05758 3.97504 A1 1.91465 -0.00049 0.00000 -0.00115 -0.00117 1.91348 A2 1.91628 -0.00055 0.00000 -0.00159 -0.00161 1.91467 A3 1.54554 0.00339 0.00000 0.01366 0.01364 1.55918 A4 2.15014 -0.00062 0.00000 -0.00572 -0.00574 2.14440 A5 1.92074 -0.00023 0.00000 0.00060 0.00059 1.92132 A6 1.92158 -0.00030 0.00000 0.00013 0.00012 1.92170 A7 1.54288 0.00341 0.00000 0.01409 0.01409 1.55697 A8 1.92473 -0.00069 0.00000 -0.00233 -0.00235 1.92238 A9 1.91544 -0.00067 0.00000 -0.00225 -0.00228 1.91316 A10 1.93072 -0.00039 0.00000 -0.00029 -0.00030 1.93042 A11 1.92039 -0.00036 0.00000 -0.00014 -0.00014 1.92025 A12 2.13808 -0.00025 0.00000 -0.00380 -0.00381 2.13426 A13 1.68590 -0.00378 0.00000 -0.02702 -0.02709 1.65880 A14 1.50886 -0.00302 0.00000 -0.00073 -0.00063 1.50822 D1 1.93681 0.00095 0.00000 0.00494 0.00494 1.94176 D2 -1.93217 -0.00091 0.00000 -0.00577 -0.00576 -1.93793 D3 0.00286 -0.00002 0.00000 -0.00068 -0.00067 0.00218 D4 -0.00261 0.00002 0.00000 0.00058 0.00058 -0.00202 D5 -1.93072 -0.00072 0.00000 -0.00345 -0.00346 -1.93418 D6 1.92734 0.00069 0.00000 0.00410 0.00412 1.93146 D7 -0.00285 0.00002 0.00000 0.00067 0.00067 -0.00218 D8 -1.94760 -0.00080 0.00000 -0.00418 -0.00418 -1.95178 D9 1.92983 0.00083 0.00000 0.00555 0.00554 1.93537 D10 0.00260 -0.00002 0.00000 -0.00058 -0.00058 0.00202 D11 1.94162 0.00054 0.00000 0.00242 0.00242 1.94404 D12 -1.92531 -0.00055 0.00000 -0.00349 -0.00350 -1.92881 Item Value Threshold Converged? Maximum Force 0.015074 0.000450 NO RMS Force 0.005906 0.000300 NO Maximum Displacement 0.174241 0.001800 NO RMS Displacement 0.056994 0.001200 NO Predicted change in Energy=-4.611948D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.039488 -0.238784 -0.248827 2 13 0 -1.306565 0.528795 -0.197637 3 17 0 0.323602 0.058827 -1.792154 4 17 0 2.607768 -2.261734 -0.205970 5 17 0 3.425613 1.331947 -0.418679 6 35 0 0.418925 0.238996 1.601192 7 35 0 -2.825845 -1.144859 -0.120277 8 17 0 -1.868759 2.550959 -0.337272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.433347 0.000000 3 Cl 2.326950 2.328261 0.000000 4 Cl 2.101690 4.807195 3.621933 0.000000 5 Cl 2.101758 4.804937 3.623498 3.691701 0.000000 6 Br 2.505408 2.509399 3.399462 3.782924 3.783463 7 Br 4.950653 2.261706 3.763383 5.547874 6.730850 8 Cl 4.802592 2.103499 3.624065 6.574082 5.433506 6 7 8 6 Br 0.000000 7 Br 3.925181 0.000000 8 Cl 3.786333 3.823895 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.031074 -0.233062 -0.242857 2 13 0 -1.318344 0.519760 -0.192547 3 17 0 0.315261 0.061284 -1.786892 4 17 0 2.608146 -2.253621 -0.205030 5 17 0 3.410473 1.344164 -0.407175 6 35 0 0.406814 0.232568 1.607018 7 35 0 -2.830367 -1.160716 -0.121120 8 17 0 -1.889242 2.539826 -0.327149 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5522813 0.2651533 0.2338205 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 784.2902905646 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001306 0.000311 -0.002132 Ang= -0.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41047523 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4086. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003766322 0.000849225 -0.000185543 2 13 0.007219846 0.003807742 -0.000489836 3 17 0.000363226 0.000228789 0.002364978 4 17 -0.000481026 0.003496997 -0.000205383 5 17 -0.001958651 -0.002959452 0.000185498 6 35 0.000186162 0.000015625 -0.001805467 7 35 -0.002363991 -0.002097449 -0.000012610 8 17 0.000800756 -0.003341477 0.000148363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007219846 RMS 0.002396404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003535203 RMS 0.001876068 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.18D-03 DEPred=-4.61D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2930D-01 Trust test= 1.12D+00 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05966 0.06915 0.10397 0.11931 Eigenvalues --- 0.12470 0.12897 0.13277 0.13310 0.13320 Eigenvalues --- 0.13334 0.16153 0.16997 0.17717 0.20855 Eigenvalues --- 0.22922 0.23024 0.25101 RFO step: Lambda=-7.56353370D-04 EMin= 2.30010291D-03 Quartic linear search produced a step of 0.18234. Iteration 1 RMS(Cart)= 0.02285492 RMS(Int)= 0.00008401 Iteration 2 RMS(Cart)= 0.00010940 RMS(Int)= 0.00002128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39730 -0.00354 -0.01290 -0.02535 -0.03824 4.35905 R2 3.97162 -0.00350 -0.01031 -0.01178 -0.02209 3.94953 R3 3.97175 -0.00352 -0.01029 -0.01188 -0.02217 3.94958 R4 4.73453 -0.00259 -0.02429 -0.02641 -0.05070 4.68383 R5 4.39978 -0.00321 -0.01300 -0.02245 -0.03546 4.36432 R6 4.74208 -0.00233 -0.02462 -0.02172 -0.04636 4.69572 R7 4.27400 0.00314 -0.02534 0.05510 0.02977 4.30377 R8 3.97504 -0.00344 -0.01050 -0.01145 -0.02195 3.95309 A1 1.91348 -0.00030 -0.00021 -0.00082 -0.00108 1.91240 A2 1.91467 -0.00041 -0.00029 -0.00086 -0.00121 1.91346 A3 1.55918 0.00288 0.00249 0.01405 0.01654 1.57572 A4 2.14440 -0.00090 -0.00105 -0.00816 -0.00923 2.13518 A5 1.92132 -0.00002 0.00011 0.00122 0.00130 1.92262 A6 1.92170 -0.00013 0.00002 0.00122 0.00121 1.92291 A7 1.55697 0.00275 0.00257 0.01235 0.01489 1.57186 A8 1.92238 -0.00031 -0.00043 0.00001 -0.00046 1.92192 A9 1.91316 -0.00067 -0.00042 -0.00321 -0.00364 1.90952 A10 1.93042 -0.00001 -0.00005 0.00228 0.00221 1.93263 A11 1.92025 -0.00043 -0.00003 -0.00143 -0.00145 1.91879 A12 2.13426 -0.00043 -0.00070 -0.00499 -0.00571 2.12856 A13 1.65880 -0.00278 -0.00494 -0.01383 -0.01876 1.64005 A14 1.50822 -0.00285 -0.00012 -0.01256 -0.01267 1.49555 D1 1.94176 0.00091 0.00090 0.00550 0.00641 1.94816 D2 -1.93793 -0.00101 -0.00105 -0.00754 -0.00860 -1.94653 D3 0.00218 -0.00011 -0.00012 -0.00101 -0.00113 0.00105 D4 -0.00202 0.00010 0.00011 0.00093 0.00105 -0.00098 D5 -1.93418 -0.00069 -0.00063 -0.00378 -0.00444 -1.93862 D6 1.93146 0.00076 0.00075 0.00560 0.00638 1.93784 D7 -0.00218 0.00011 0.00012 0.00101 0.00113 -0.00105 D8 -1.95178 -0.00091 -0.00076 -0.00626 -0.00702 -1.95880 D9 1.93537 0.00061 0.00101 0.00374 0.00473 1.94009 D10 0.00202 -0.00010 -0.00011 -0.00093 -0.00105 0.00097 D11 1.94404 0.00065 0.00044 0.00430 0.00477 1.94881 D12 -1.92881 -0.00039 -0.00064 -0.00206 -0.00271 -1.93152 Item Value Threshold Converged? Maximum Force 0.003535 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.058837 0.001800 NO RMS Displacement 0.022807 0.001200 NO Predicted change in Energy=-5.477898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.012269 -0.230347 -0.246171 2 13 0 -1.276994 0.524773 -0.195980 3 17 0 0.326003 0.061807 -1.792804 4 17 0 2.584812 -2.239993 -0.205776 5 17 0 3.399044 1.323944 -0.417202 6 35 0 0.421825 0.241850 1.595260 7 35 0 -2.815107 -1.153124 -0.120617 8 17 0 -1.837624 2.535238 -0.336335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.375200 0.000000 3 Cl 2.306712 2.309498 0.000000 4 Cl 2.090003 4.749481 3.594323 0.000000 5 Cl 2.090028 4.748994 3.595671 3.661874 0.000000 6 Br 2.478578 2.484869 3.394197 3.752570 3.752967 7 Br 4.916385 2.277457 3.760165 5.508871 6.696230 8 Cl 4.741125 2.091883 3.594502 6.509824 5.375543 6 7 8 6 Br 0.000000 7 Br 3.920194 0.000000 8 Cl 3.754437 3.821783 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.000418 -0.240545 -0.239746 2 13 0 -1.286061 0.526656 -0.190415 3 17 0 0.316099 0.059769 -1.786937 4 17 0 2.565514 -2.252340 -0.201553 5 17 0 3.393018 1.308826 -0.408069 6 35 0 0.410710 0.235221 1.601401 7 35 0 -2.830401 -1.145642 -0.117998 8 17 0 -1.839185 2.539352 -0.328560 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5568131 0.2687117 0.2370703 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.2054067067 Hartrees. Warning! Br atom 6 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= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000887 -0.000225 0.003708 Ang= 0.44 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41102290 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4111. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002283430 0.000445870 -0.000657127 2 13 0.001504270 -0.001370506 -0.000615236 3 17 -0.000180488 -0.000006391 -0.000315839 4 17 0.000552535 -0.000727414 -0.000038574 5 17 0.000810081 0.000419509 -0.000102953 6 35 -0.000193292 0.000136229 0.001852927 7 35 0.000235814 0.000563686 -0.000071407 8 17 -0.000445491 0.000539017 -0.000051791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283430 RMS 0.000830030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001668073 RMS 0.000674184 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.48D-04 DEPred=-5.48D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1777D-01 Trust test= 1.00D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06698 0.07023 0.10182 0.10728 Eigenvalues --- 0.12245 0.12931 0.13472 0.13541 0.13551 Eigenvalues --- 0.13553 0.15412 0.16819 0.17624 0.21587 Eigenvalues --- 0.22934 0.23024 0.26104 RFO step: Lambda=-8.93811584D-05 EMin= 2.30000473D-03 Quartic linear search produced a step of 0.04241. Iteration 1 RMS(Cart)= 0.00638411 RMS(Int)= 0.00001960 Iteration 2 RMS(Cart)= 0.00001673 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35905 -0.00049 -0.00162 -0.00566 -0.00729 4.35176 R2 3.94953 0.00085 -0.00094 0.00233 0.00139 3.95092 R3 3.94958 0.00086 -0.00094 0.00237 0.00143 3.95101 R4 4.68383 0.00073 -0.00215 0.00714 0.00499 4.68883 R5 4.36432 -0.00069 -0.00150 -0.00685 -0.00836 4.35596 R6 4.69572 0.00040 -0.00197 0.00267 0.00071 4.69643 R7 4.30377 -0.00058 0.00126 -0.00696 -0.00570 4.29807 R8 3.95309 0.00064 -0.00093 0.00140 0.00046 3.95355 A1 1.91240 -0.00011 -0.00005 0.00016 0.00010 1.91251 A2 1.91346 -0.00012 -0.00005 -0.00008 -0.00015 1.91331 A3 1.57572 0.00147 0.00070 0.00729 0.00798 1.58371 A4 2.13518 -0.00061 -0.00039 -0.00521 -0.00560 2.12957 A5 1.92262 -0.00003 0.00005 0.00078 0.00082 1.92344 A6 1.92291 -0.00002 0.00005 0.00067 0.00071 1.92362 A7 1.57186 0.00158 0.00063 0.00854 0.00917 1.58103 A8 1.92192 -0.00024 -0.00002 -0.00085 -0.00088 1.92104 A9 1.90952 -0.00011 -0.00015 0.00002 -0.00014 1.90938 A10 1.93263 -0.00013 0.00009 0.00004 0.00013 1.93275 A11 1.91879 -0.00006 -0.00006 0.00038 0.00030 1.91910 A12 2.12856 -0.00046 -0.00024 -0.00444 -0.00469 2.12387 A13 1.64005 -0.00138 -0.00080 -0.00602 -0.00683 1.63322 A14 1.49555 -0.00167 -0.00054 -0.00981 -0.01033 1.48522 D1 1.94816 0.00053 0.00027 0.00252 0.00279 1.95096 D2 -1.94653 -0.00051 -0.00036 -0.00466 -0.00502 -1.95156 D3 0.00105 0.00001 -0.00005 -0.00114 -0.00119 -0.00014 D4 -0.00098 -0.00001 0.00004 0.00106 0.00111 0.00013 D5 -1.93862 -0.00047 -0.00019 -0.00211 -0.00230 -1.94092 D6 1.93784 0.00044 0.00027 0.00396 0.00424 1.94208 D7 -0.00105 -0.00001 0.00005 0.00114 0.00119 0.00014 D8 -1.95880 -0.00046 -0.00030 -0.00216 -0.00246 -1.96126 D9 1.94009 0.00050 0.00020 0.00478 0.00498 1.94508 D10 0.00097 0.00001 -0.00004 -0.00106 -0.00111 -0.00013 D11 1.94881 0.00037 0.00020 0.00151 0.00172 1.95053 D12 -1.93152 -0.00047 -0.00011 -0.00446 -0.00458 -1.93610 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.018758 0.001800 NO RMS Displacement 0.006386 0.001200 NO Predicted change in Energy=-4.576221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.003827 -0.228703 -0.246032 2 13 0 -1.269044 0.522702 -0.195714 3 17 0 0.325413 0.062795 -1.795579 4 17 0 2.580680 -2.237919 -0.207622 5 17 0 3.396375 1.321193 -0.419250 6 35 0 0.420772 0.243930 1.605186 7 35 0 -2.807164 -1.151212 -0.123020 8 17 0 -1.836632 2.531363 -0.337593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.358397 0.000000 3 Cl 2.302855 2.305076 0.000000 4 Cl 2.090738 4.737251 3.591813 0.000000 5 Cl 2.090783 4.738533 3.592862 3.657516 0.000000 6 Br 2.481221 2.485244 3.406921 3.756468 3.756734 7 Br 4.900183 2.274442 3.752907 5.496995 6.684642 8 Cl 4.730273 2.092129 3.590821 6.501969 5.371736 6 7 8 6 Br 0.000000 7 Br 3.918251 0.000000 8 Cl 3.755345 3.814359 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.991211 -0.239259 -0.240498 2 13 0 -1.279090 0.523352 -0.191692 3 17 0 0.314215 0.056666 -1.790741 4 17 0 2.561194 -2.250399 -0.200251 5 17 0 3.389086 1.305731 -0.414638 6 35 0 0.409285 0.240325 1.609897 7 35 0 -2.822933 -1.145242 -0.118010 8 17 0 -1.839783 2.533819 -0.335405 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559526 0.2692256 0.2379785 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8910009774 Hartrees. Warning! Br atom 6 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= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001003 -0.000004 -0.000184 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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. SCF Done: E(RB3LYP) = -2352.41108445 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4113. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001209047 0.000250758 -0.000233871 2 13 0.000934059 -0.000535861 -0.000238415 3 17 -0.000048278 -0.000014811 -0.000254403 4 17 0.000333755 -0.000606502 0.000022510 5 17 0.000564357 0.000402419 -0.000033367 6 35 0.000001151 0.000038837 0.000765017 7 35 -0.000275066 -0.000153051 -0.000001926 8 17 -0.000300930 0.000618212 -0.000025544 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209047 RMS 0.000455688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677770 RMS 0.000318546 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.15D-05 DEPred=-4.58D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.6959D-02 Trust test= 1.34D+00 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06695 0.07010 0.08353 0.10072 Eigenvalues --- 0.12762 0.13119 0.13608 0.13659 0.13677 Eigenvalues --- 0.13772 0.14209 0.16709 0.17569 0.21914 Eigenvalues --- 0.22582 0.22946 0.23024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.66263199D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54553 -0.54553 Iteration 1 RMS(Cart)= 0.00327313 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35176 -0.00010 -0.00398 0.00055 -0.00343 4.34834 R2 3.95092 0.00067 0.00076 0.00257 0.00333 3.95425 R3 3.95101 0.00068 0.00078 0.00258 0.00335 3.95436 R4 4.68883 0.00026 0.00272 0.00031 0.00304 4.69186 R5 4.35596 -0.00014 -0.00456 0.00062 -0.00394 4.35202 R6 4.69643 0.00023 0.00039 0.00180 0.00219 4.69862 R7 4.29807 0.00030 -0.00311 0.00572 0.00261 4.30068 R8 3.95355 0.00068 0.00025 0.00301 0.00326 3.95681 A1 1.91251 0.00002 0.00006 0.00067 0.00071 1.91322 A2 1.91331 0.00001 -0.00008 0.00060 0.00051 1.91383 A3 1.58371 0.00058 0.00436 0.00103 0.00538 1.58908 A4 2.12957 -0.00028 -0.00306 -0.00098 -0.00404 2.12554 A5 1.92344 -0.00005 0.00045 -0.00038 0.00006 1.92350 A6 1.92362 -0.00004 0.00039 -0.00034 0.00004 1.92366 A7 1.58103 0.00059 0.00500 0.00067 0.00567 1.58671 A8 1.92104 -0.00006 -0.00048 0.00028 -0.00021 1.92083 A9 1.90938 0.00000 -0.00008 0.00046 0.00037 1.90975 A10 1.93275 -0.00006 0.00007 -0.00010 -0.00004 1.93271 A11 1.91910 -0.00005 0.00017 -0.00021 -0.00005 1.91905 A12 2.12387 -0.00021 -0.00256 -0.00070 -0.00327 2.12060 A13 1.63322 -0.00055 -0.00372 -0.00082 -0.00456 1.62866 A14 1.48522 -0.00062 -0.00564 -0.00088 -0.00649 1.47873 D1 1.95096 0.00018 0.00152 0.00056 0.00209 1.95305 D2 -1.95156 -0.00018 -0.00274 0.00034 -0.00240 -1.95396 D3 -0.00014 0.00000 -0.00065 0.00047 -0.00018 -0.00032 D4 0.00013 0.00000 0.00060 -0.00044 0.00016 0.00030 D5 -1.94092 -0.00025 -0.00126 -0.00151 -0.00277 -1.94369 D6 1.94208 0.00023 0.00231 0.00057 0.00288 1.94496 D7 0.00014 0.00000 0.00065 -0.00047 0.00018 0.00032 D8 -1.96126 -0.00017 -0.00134 -0.00067 -0.00202 -1.96328 D9 1.94508 0.00017 0.00272 -0.00037 0.00236 1.94743 D10 -0.00013 0.00000 -0.00060 0.00044 -0.00016 -0.00030 D11 1.95053 0.00018 0.00094 0.00100 0.00195 1.95248 D12 -1.93610 -0.00022 -0.00250 -0.00029 -0.00279 -1.93889 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.011372 0.001800 NO RMS Displacement 0.003273 0.001200 NO Predicted change in Energy=-1.423842D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.998783 -0.227680 -0.246533 2 13 0 -1.264268 0.521637 -0.196049 3 17 0 0.324905 0.062820 -1.798477 4 17 0 2.580032 -2.237459 -0.207913 5 17 0 3.395783 1.320581 -0.419952 6 35 0 0.420745 0.244593 1.611204 7 35 0 -2.805605 -1.151224 -0.124003 8 17 0 -1.836146 2.530880 -0.337901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348362 0.000000 3 Cl 2.301041 2.302990 0.000000 4 Cl 2.092499 4.731954 3.592600 0.000000 5 Cl 2.092557 4.733342 3.593409 3.656509 0.000000 6 Br 2.482828 2.486400 3.415868 3.759294 3.759547 7 Br 4.893883 2.275823 3.752047 5.494728 6.682411 8 Cl 4.724900 2.093854 3.590925 6.500506 5.370721 6 7 8 6 Br 0.000000 7 Br 3.920279 0.000000 8 Cl 3.757615 3.813593 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985901 -0.238837 -0.241819 2 13 0 -1.274451 0.522235 -0.192772 3 17 0 0.313127 0.054949 -1.794335 4 17 0 2.559954 -2.250613 -0.199679 5 17 0 3.388437 1.304112 -0.417873 6 35 0 0.409497 0.242309 1.615029 7 35 0 -2.821765 -1.144973 -0.117881 8 17 0 -1.839132 2.533261 -0.338143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549141 0.2692182 0.2382147 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9103398476 Hartrees. Warning! Br atom 6 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= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 -0.000058 0.000063 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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. SCF Done: E(RB3LYP) = -2352.41109919 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000159358 0.000035097 0.000027997 2 13 0.000017258 -0.000143706 0.000033092 3 17 0.000016948 -0.000007945 -0.000055235 4 17 0.000055489 -0.000105942 0.000016318 5 17 0.000098095 0.000071483 0.000012095 6 35 0.000019586 -0.000010961 -0.000045124 7 35 0.000005603 0.000030712 0.000000515 8 17 -0.000053622 0.000131261 0.000010341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159358 RMS 0.000066468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139033 RMS 0.000044984 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.47D-05 DEPred=-1.42D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0244D-02 Trust test= 1.04D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06436 0.07021 0.08665 0.09992 Eigenvalues --- 0.12773 0.13137 0.13520 0.13702 0.13738 Eigenvalues --- 0.13759 0.14068 0.16638 0.17534 0.20299 Eigenvalues --- 0.22436 0.22951 0.23024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.66284216D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09868 -0.14487 0.04618 Iteration 1 RMS(Cart)= 0.00048311 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34834 0.00003 0.00000 0.00022 0.00022 4.34855 R2 3.95425 0.00012 0.00026 0.00036 0.00062 3.95487 R3 3.95436 0.00012 0.00027 0.00036 0.00063 3.95499 R4 4.69186 -0.00005 0.00007 -0.00067 -0.00060 4.69127 R5 4.35202 0.00006 0.00000 0.00038 0.00038 4.35240 R6 4.69862 -0.00002 0.00018 -0.00037 -0.00019 4.69842 R7 4.30068 -0.00003 0.00052 -0.00078 -0.00026 4.30042 R8 3.95681 0.00014 0.00030 0.00042 0.00072 3.95753 A1 1.91322 0.00004 0.00007 0.00024 0.00031 1.91353 A2 1.91383 0.00004 0.00006 0.00021 0.00027 1.91409 A3 1.58908 0.00000 0.00016 0.00000 0.00017 1.58925 A4 2.12554 -0.00004 -0.00014 -0.00022 -0.00036 2.12518 A5 1.92350 -0.00001 -0.00003 -0.00009 -0.00012 1.92338 A6 1.92366 -0.00001 -0.00003 -0.00007 -0.00010 1.92356 A7 1.58671 -0.00001 0.00014 -0.00010 0.00004 1.58674 A8 1.92083 0.00002 0.00002 0.00014 0.00016 1.92099 A9 1.90975 0.00004 0.00004 0.00024 0.00028 1.91004 A10 1.93271 0.00000 -0.00001 -0.00004 -0.00005 1.93266 A11 1.91905 -0.00001 -0.00002 -0.00008 -0.00010 1.91895 A12 2.12060 -0.00003 -0.00011 -0.00014 -0.00025 2.12036 A13 1.62866 -0.00001 -0.00013 -0.00012 -0.00026 1.62841 A14 1.47873 0.00002 -0.00016 0.00022 0.00006 1.47879 D1 1.95305 0.00000 0.00008 0.00015 0.00022 1.95327 D2 -1.95396 0.00000 -0.00001 0.00024 0.00023 -1.95373 D3 -0.00032 0.00000 0.00004 0.00020 0.00024 -0.00008 D4 0.00030 0.00000 -0.00003 -0.00018 -0.00022 0.00008 D5 -1.94369 -0.00004 -0.00017 -0.00043 -0.00060 -1.94429 D6 1.94496 0.00004 0.00009 0.00003 0.00012 1.94508 D7 0.00032 0.00000 -0.00004 -0.00020 -0.00024 0.00008 D8 -1.96328 0.00000 -0.00009 -0.00014 -0.00023 -1.96351 D9 1.94743 -0.00001 0.00000 -0.00029 -0.00028 1.94715 D10 -0.00030 0.00000 0.00003 0.00018 0.00022 -0.00008 D11 1.95248 0.00002 0.00011 0.00029 0.00040 1.95288 D12 -1.93889 -0.00003 -0.00006 -0.00002 -0.00009 -1.93898 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-2.066376D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0925 -DE/DX = 0.0001 ! ! R3 R(1,5) 2.0926 -DE/DX = 0.0001 ! ! R4 R(1,6) 2.4828 -DE/DX = 0.0 ! ! R5 R(2,3) 2.303 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.4864 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2758 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0939 -DE/DX = 0.0001 ! ! A1 A(3,1,4) 109.6195 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.6541 -DE/DX = 0.0 ! ! A3 A(3,1,6) 91.0477 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.7844 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2084 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.2176 -DE/DX = 0.0 ! ! A7 A(3,2,6) 90.9116 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.0555 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.4209 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.7361 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.9534 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5016 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3156 -DE/DX = 0.0 ! ! A14 A(1,6,2) 84.725 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.9015 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.9536 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -0.0183 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 0.017 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) -111.3653 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 111.4381 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 0.0182 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4876 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 111.5797 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -0.0169 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) 111.8686 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.0902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.998783 -0.227680 -0.246533 2 13 0 -1.264268 0.521637 -0.196049 3 17 0 0.324905 0.062820 -1.798477 4 17 0 2.580032 -2.237459 -0.207913 5 17 0 3.395783 1.320581 -0.419952 6 35 0 0.420745 0.244593 1.611204 7 35 0 -2.805605 -1.151224 -0.124003 8 17 0 -1.836146 2.530880 -0.337901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348362 0.000000 3 Cl 2.301041 2.302990 0.000000 4 Cl 2.092499 4.731954 3.592600 0.000000 5 Cl 2.092557 4.733342 3.593409 3.656509 0.000000 6 Br 2.482828 2.486400 3.415868 3.759294 3.759547 7 Br 4.893883 2.275823 3.752047 5.494728 6.682411 8 Cl 4.724900 2.093854 3.590925 6.500506 5.370721 6 7 8 6 Br 0.000000 7 Br 3.920279 0.000000 8 Cl 3.757615 3.813593 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985901 -0.238837 -0.241819 2 13 0 -1.274451 0.522235 -0.192772 3 17 0 0.313127 0.054949 -1.794335 4 17 0 2.559954 -2.250613 -0.199679 5 17 0 3.388437 1.304112 -0.417873 6 35 0 0.409497 0.242309 1.615029 7 35 0 -2.821765 -1.144973 -0.117881 8 17 0 -1.839132 2.533261 -0.338143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549141 0.2692182 0.2382147 ********************************************************************** 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 -- -101.59188-101.53749-101.53711-101.53704 -56.16132 Alpha occ. eigenvalues -- -56.16102 -9.52757 -9.47127 -9.47088 -9.47082 Alpha occ. eigenvalues -- -7.28568 -7.28460 -7.28123 -7.23090 -7.23052 Alpha occ. eigenvalues -- -7.23046 -7.22621 -7.22601 -7.22584 -7.22577 Alpha occ. eigenvalues -- -7.22564 -7.22557 -4.25035 -4.24901 -2.80428 Alpha occ. eigenvalues -- -2.80352 -2.80318 -2.80229 -2.80168 -2.80024 Alpha occ. eigenvalues -- -0.90100 -0.84320 -0.83842 -0.83130 -0.82854 Alpha occ. eigenvalues -- -0.77966 -0.50589 -0.49653 -0.44592 -0.43212 Alpha occ. eigenvalues -- -0.42672 -0.40576 -0.39828 -0.39194 -0.38523 Alpha occ. eigenvalues -- -0.36602 -0.35889 -0.35625 -0.35053 -0.34871 Alpha occ. eigenvalues -- -0.34408 -0.33886 -0.32214 -0.31879 Alpha virt. eigenvalues -- -0.06703 -0.05426 -0.03095 0.01314 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02983 0.04930 0.08650 0.11697 Alpha virt. eigenvalues -- 0.13434 0.14709 0.15647 0.17582 0.18231 Alpha virt. eigenvalues -- 0.20600 0.29666 0.32476 0.33236 0.33570 Alpha virt. eigenvalues -- 0.33698 0.34491 0.36740 0.39391 0.39709 Alpha virt. eigenvalues -- 0.43017 0.43548 0.44028 0.46700 0.47128 Alpha virt. eigenvalues -- 0.49453 0.50948 0.51696 0.53551 0.53902 Alpha virt. eigenvalues -- 0.56055 0.57064 0.58867 0.59657 0.60951 Alpha virt. eigenvalues -- 0.61460 0.62807 0.64025 0.64565 0.65292 Alpha virt. eigenvalues -- 0.66674 0.68803 0.74482 0.81038 0.82834 Alpha virt. eigenvalues -- 0.83895 0.85050 0.85175 0.85413 0.85527 Alpha virt. eigenvalues -- 0.85963 0.87232 0.91810 0.92487 0.93963 Alpha virt. eigenvalues -- 0.96257 0.97565 1.00935 1.05263 1.09490 Alpha virt. eigenvalues -- 1.23129 1.24818 1.27613 19.27183 19.58416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287603 -0.041151 0.196609 0.417862 0.418491 0.220200 2 Al -0.041151 11.308463 0.191482 -0.004017 -0.004085 0.216833 3 Cl 0.196609 0.191482 16.896835 -0.018508 -0.018379 -0.048831 4 Cl 0.417862 -0.004017 -0.018508 16.822511 -0.017275 -0.017877 5 Cl 0.418491 -0.004085 -0.018379 -0.017275 16.822674 -0.017785 6 Br 0.220200 0.216833 -0.048831 -0.017877 -0.017785 6.803013 7 Br -0.002376 0.443656 -0.018370 0.000021 -0.000002 -0.017967 8 Cl -0.004823 0.413629 -0.018524 -0.000002 0.000043 -0.017834 7 8 1 Al -0.002376 -0.004823 2 Al 0.443656 0.413629 3 Cl -0.018370 -0.018524 4 Cl 0.000021 -0.000002 5 Cl -0.000002 0.000043 6 Br -0.017967 -0.017834 7 Br 6.762201 -0.017200 8 Cl -0.017200 16.829062 Mulliken charges: 1 1 Al 0.507585 2 Al 0.475191 3 Cl -0.162314 4 Cl -0.182716 5 Cl -0.183681 6 Br -0.119751 7 Br -0.149963 8 Cl -0.184351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507585 2 Al 0.475191 3 Cl -0.162314 4 Cl -0.182716 5 Cl -0.183681 6 Br -0.119751 7 Br -0.149963 8 Cl -0.184351 Electronic spatial extent (au): = 3151.7348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1202 Y= 0.0685 Z= -0.0420 Tot= 0.1446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.1998 YY= -114.3207 ZZ= -103.5626 XY= 0.1989 XZ= 0.3028 YZ= 0.5657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8388 YY= -2.9596 ZZ= 7.7984 XY= 0.1989 XZ= 0.3028 YZ= 0.5657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.2859 YYY= -34.5978 ZZZ= 48.6355 XYY= -30.2004 XXY= -11.2493 XXZ= 21.1932 XZZ= -26.3821 YZZ= -10.2197 YYZ= 19.2181 XYZ= -0.1809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.7847 YYYY= -1300.7292 ZZZZ= -635.7691 XXXY= 117.4605 XXXZ= 41.7152 YYYX= 138.7603 YYYZ= 17.5718 ZZZX= 32.4203 ZZZY= 18.7776 XXYY= -733.6817 XXZZ= -583.2385 YYZZ= -327.4150 XXYZ= 8.2428 YYXZ= 10.7543 ZZXY= 33.8469 N-N= 7.909103398476D+02 E-N=-7.165878401046D+03 KE= 2.329889186110D+03 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|Gen|Al2Br2Cl4|NS3012|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Isomer 4 Optimisation||0,1|Al,1.9987829808,-0.227680091,-0.2465331108|Al,-1. 2642684519,0.5216365576,-0.1960488014|Cl,0.3249048919,0.0628202618,-1. 7984772276|Cl,2.5800315045,-2.237459017,-0.2079127726|Cl,3.3957830023, 1.3205808354,-0.4199517914|Br,0.4207446213,0.2445933672,1.6112040871|B r,-2.8056052642,-1.1512237288,-0.1240033307|Cl,-1.8361462848,2.5308798 148,-0.3379010525||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110992 |RMSD=2.153e-009|RMSF=6.647e-005|Dipole=0.0471855,0.0271502,-0.0164947 |Quadrupole=-3.5985467,-2.2008265,5.7993732,0.142505,0.2242404,0.40746 37|PG=C01 [X(Al2Br2Cl4)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:31:00 2014.