Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2708. 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 13-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\Isomer 3\S O_AL2BR2CL4_OPTI_ISOMER_3_opti_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- SO optimisation isomer 3 opti 2 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.38775 1.30615 -0.41742 Cl -2.56305 -2.2498 -0.19979 Cl 1.83939 2.53314 -0.33621 Br 2.82283 -1.14444 -0.11824 Al 1.2745 0.52163 -0.19272 Al -1.98596 -0.23834 -0.24201 Cl -0.31283 0.05474 -1.79502 Br -0.40966 0.24059 1.61467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.0931 estimate D2E/DX2 ! ! R2 R(2,6) 2.093 estimate D2E/DX2 ! ! R3 R(3,5) 2.0942 estimate D2E/DX2 ! ! R4 R(4,5) 2.2757 estimate D2E/DX2 ! ! R5 R(5,7) 2.3032 estimate D2E/DX2 ! ! R6 R(5,8) 2.4864 estimate D2E/DX2 ! ! R7 R(6,7) 2.3015 estimate D2E/DX2 ! ! R8 R(6,8) 2.4822 estimate D2E/DX2 ! ! A1 A(3,5,4) 121.4609 estimate D2E/DX2 ! ! A2 A(3,5,7) 109.4464 estimate D2E/DX2 ! ! A3 A(3,5,8) 109.9427 estimate D2E/DX2 ! ! A4 A(4,5,7) 110.0757 estimate D2E/DX2 ! ! A5 A(4,5,8) 110.7519 estimate D2E/DX2 ! ! A6 A(7,5,8) 90.9152 estimate D2E/DX2 ! ! A7 A(1,6,2) 121.7464 estimate D2E/DX2 ! ! A8 A(1,6,7) 109.6544 estimate D2E/DX2 ! ! A9 A(1,6,8) 110.2186 estimate D2E/DX2 ! ! A10 A(2,6,7) 109.6593 estimate D2E/DX2 ! ! A11 A(2,6,8) 110.208 estimate D2E/DX2 ! ! A12 A(7,6,8) 91.0602 estimate D2E/DX2 ! ! A13 A(5,7,6) 93.2903 estimate D2E/DX2 ! ! A14 A(5,8,6) 84.7342 estimate D2E/DX2 ! ! D1 D(3,5,7,6) -111.5326 estimate D2E/DX2 ! ! D2 D(4,5,7,6) 112.5505 estimate D2E/DX2 ! ! D3 D(8,5,7,6) 0.0227 estimate D2E/DX2 ! ! D4 D(3,5,8,6) 111.0793 estimate D2E/DX2 ! ! D5 D(4,5,8,6) -111.9327 estimate D2E/DX2 ! ! D6 D(7,5,8,6) -0.0211 estimate D2E/DX2 ! ! D7 D(1,6,7,5) 111.9186 estimate D2E/DX2 ! ! D8 D(2,6,7,5) -111.9535 estimate D2E/DX2 ! ! D9 D(8,6,7,5) -0.0228 estimate D2E/DX2 ! ! D10 D(1,6,8,5) -111.4055 estimate D2E/DX2 ! ! D11 D(2,6,8,5) 111.4513 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 0.0212 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.387752 1.306145 -0.417416 2 17 0 -2.563045 -2.249795 -0.199793 3 17 0 1.839385 2.533135 -0.336211 4 35 0 2.822829 -1.144439 -0.118242 5 13 0 1.274495 0.521627 -0.192716 6 13 0 -1.985958 -0.238338 -0.242013 7 17 0 -0.312828 0.054742 -1.795017 8 35 0 -0.409655 0.240592 1.614668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656803 0.000000 3 Cl 5.369829 6.502032 0.000000 4 Br 6.683276 5.498736 3.813033 0.000000 5 Al 4.733129 4.733661 2.094244 2.275667 0.000000 6 Al 2.093136 2.093029 4.724742 4.894974 3.348213 7 Cl 3.594294 3.594316 3.592014 3.752593 2.303246 8 Br 3.759499 3.759173 3.757641 3.920490 2.486359 6 7 8 6 Al 0.000000 7 Cl 2.301539 0.000000 8 Br 2.482211 3.416119 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 17 0 -3.387752 1.306145 -0.417416 2 17 0 -2.563045 -2.249795 -0.199793 3 17 0 1.839385 2.533135 -0.336211 4 35 0 2.822829 -1.144439 -0.118242 5 13 0 1.274495 0.521627 -0.192716 6 13 0 -1.985958 -0.238338 -0.242013 7 17 0 -0.312828 0.054742 -1.795017 8 35 0 -0.409655 0.240592 1.614668 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550396 0.2690956 0.2381297 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+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 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 **** 5 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 790.7937542024 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -2352.41110730 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59194-101.53748-101.53708-101.53703 -56.16137 Alpha occ. eigenvalues -- -56.16112 -9.52761 -9.47124 -9.47084 -9.47081 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23044 -7.22619 -7.22599 -7.22580 -7.22576 Alpha occ. eigenvalues -- -7.22559 -7.22556 -4.25040 -4.24908 -2.80433 Alpha occ. eigenvalues -- -2.80357 -2.80326 -2.80236 -2.80173 -2.80032 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83838 -0.83123 -0.82859 Alpha occ. eigenvalues -- -0.77971 -0.50587 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39826 -0.39200 -0.38526 Alpha occ. eigenvalues -- -0.36605 -0.35885 -0.35622 -0.35051 -0.34867 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32218 -0.31882 Alpha virt. eigenvalues -- -0.06711 -0.05437 -0.03099 0.01316 0.01837 Alpha virt. eigenvalues -- 0.02904 0.02971 0.04921 0.08645 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20600 0.29666 0.32481 0.33240 0.33570 Alpha virt. eigenvalues -- 0.33704 0.34491 0.36735 0.39393 0.39703 Alpha virt. eigenvalues -- 0.43019 0.43557 0.44021 0.46705 0.47133 Alpha virt. eigenvalues -- 0.49450 0.50946 0.51697 0.53547 0.53895 Alpha virt. eigenvalues -- 0.56050 0.57058 0.58873 0.59651 0.60948 Alpha virt. eigenvalues -- 0.61459 0.62792 0.64015 0.64569 0.65287 Alpha virt. eigenvalues -- 0.66671 0.68791 0.74484 0.81036 0.82833 Alpha virt. eigenvalues -- 0.83894 0.85054 0.85179 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87224 0.91795 0.92482 0.93954 Alpha virt. eigenvalues -- 0.96246 0.97540 1.00923 1.05247 1.09473 Alpha virt. eigenvalues -- 1.23089 1.24794 1.27585 19.27186 19.58409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823185 -0.017286 0.000043 -0.000002 -0.004085 0.418320 2 Cl -0.017286 16.822952 -0.000002 0.000020 -0.004022 0.417686 3 Cl 0.000043 -0.000002 16.829438 -0.017231 0.413500 -0.004830 4 Br -0.000002 0.000020 -0.017231 6.761941 0.443734 -0.002383 5 Al -0.004085 -0.004022 0.413500 0.443734 11.308458 -0.041119 6 Al 0.418320 0.417686 -0.004830 -0.002383 -0.041119 11.287435 7 Cl -0.018351 -0.018435 -0.018480 -0.018347 0.191452 0.196467 8 Br -0.017789 -0.017879 -0.017834 -0.017954 0.216762 0.220324 7 8 1 Cl -0.018351 -0.017789 2 Cl -0.018435 -0.017879 3 Cl -0.018480 -0.017834 4 Br -0.018347 -0.017954 5 Al 0.191452 0.216762 6 Al 0.196467 0.220324 7 Cl 16.897055 -0.048806 8 Br -0.048806 6.802589 Mulliken charges: 1 1 Cl -0.184034 2 Cl -0.183035 3 Cl -0.184604 4 Br -0.149778 5 Al 0.475319 6 Al 0.508099 7 Cl -0.162554 8 Br -0.119414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184034 2 Cl -0.183035 3 Cl -0.184604 4 Br -0.149778 5 Al 0.475319 6 Al 0.508099 7 Cl -0.162554 8 Br -0.119414 Electronic spatial extent (au): = 3152.6476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1153 Y= 0.0642 Z= -0.0416 Tot= 0.1384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2277 YY= -114.3330 ZZ= -103.5581 XY= -0.2066 XZ= -0.3047 YZ= 0.5635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8547 YY= -2.9601 ZZ= 7.8148 XY= -0.2066 XZ= -0.3047 YZ= 0.5635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4086 YYY= -34.6514 ZZZ= 48.6301 XYY= 30.2336 XXY= -11.2760 XXZ= 21.1846 XZZ= 26.3990 YZZ= -10.2313 YYZ= 19.2134 XYZ= 0.1734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6127 YYYY= -1300.6597 ZZZZ= -635.6945 XXXY= -117.4915 XXXZ= -41.7861 YYYX= -138.7286 YYYZ= 17.4947 ZZZX= -32.4689 ZZZY= 18.6921 XXYY= -734.0072 XXZZ= -583.4986 YYZZ= -327.3940 XXYZ= 8.2081 YYXZ= -10.7945 ZZXY= -33.8414 N-N= 7.907937542024D+02 E-N=-7.165642193878D+03 KE= 2.329886789995D+03 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 17 0.000012509 -0.000025026 0.000005676 2 17 0.000007358 0.000014411 0.000001571 3 17 0.000004424 0.000034365 -0.000001083 4 35 0.000016422 -0.000011256 0.000000881 5 13 0.000009780 -0.000027819 0.000022169 6 13 -0.000006473 0.000027532 -0.000028556 7 17 -0.000044520 -0.000009461 0.000003852 8 35 0.000000499 -0.000002747 -0.000004509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044520 RMS 0.000017992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034361 RMS 0.000012886 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07978 0.08126 0.09988 0.11415 Eigenvalues --- 0.13682 0.13740 0.13744 0.13759 0.14683 Eigenvalues --- 0.15105 0.16058 0.16622 0.17699 0.25000 Eigenvalues --- 0.25703 0.25788 0.25796 RFO step: Lambda=-3.46685380D-08 EMin= 2.30000316D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95545 -0.00003 0.00000 -0.00011 -0.00011 3.95535 R2 3.95525 -0.00002 0.00000 -0.00006 -0.00006 3.95519 R3 3.95755 0.00003 0.00000 0.00013 0.00013 3.95768 R4 4.30039 0.00002 0.00000 0.00017 0.00017 4.30056 R5 4.35251 0.00003 0.00000 0.00021 0.00021 4.35272 R6 4.69854 0.00000 0.00000 -0.00003 -0.00003 4.69850 R7 4.34928 -0.00003 0.00000 -0.00019 -0.00019 4.34909 R8 4.69070 0.00000 0.00000 0.00002 0.00002 4.69072 A1 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A2 1.91020 0.00000 0.00000 -0.00004 -0.00004 1.91016 A3 1.91886 0.00000 0.00000 -0.00006 -0.00006 1.91880 A4 1.92118 0.00001 0.00000 0.00009 0.00009 1.92127 A5 1.93299 0.00001 0.00000 0.00005 0.00005 1.93303 A6 1.58677 -0.00001 0.00000 -0.00007 -0.00007 1.58670 A7 2.12488 0.00000 0.00000 -0.00002 -0.00002 2.12485 A8 1.91383 0.00001 0.00000 0.00010 0.00010 1.91393 A9 1.92368 0.00001 0.00000 0.00005 0.00005 1.92373 A10 1.91392 0.00000 0.00000 -0.00004 -0.00004 1.91388 A11 1.92349 -0.00001 0.00000 -0.00008 -0.00008 1.92341 A12 1.58930 0.00000 0.00000 0.00001 0.00001 1.58931 A13 1.62822 0.00001 0.00000 0.00003 0.00003 1.62825 A14 1.47889 0.00001 0.00000 0.00003 0.00003 1.47892 D1 -1.94661 0.00001 0.00000 0.00013 0.00013 -1.94648 D2 1.96438 0.00000 0.00000 0.00007 0.00007 1.96445 D3 0.00040 0.00000 0.00000 0.00003 0.00003 0.00043 D4 1.93870 -0.00001 0.00000 -0.00012 -0.00012 1.93858 D5 -1.95359 -0.00001 0.00000 -0.00011 -0.00011 -1.95370 D6 -0.00037 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D7 1.95335 0.00001 0.00000 0.00004 0.00004 1.95339 D8 -1.95396 0.00001 0.00000 0.00006 0.00006 -1.95390 D9 -0.00040 0.00000 0.00000 -0.00003 -0.00003 -0.00043 D10 -1.94439 -0.00001 0.00000 -0.00008 -0.00008 -1.94448 D11 1.94519 0.00000 0.00000 -0.00002 -0.00002 1.94517 D12 0.00037 0.00000 0.00000 0.00003 0.00003 0.00040 Item Value Threshold Converged? Maximum Force 0.000034 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000401 0.000060 NO RMS Displacement 0.000107 0.000040 NO Predicted change in Energy=-1.733412D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.387821 1.306129 -0.417397 2 17 0 -2.563045 -2.249690 -0.199778 3 17 0 1.839315 2.533175 -0.336189 4 35 0 2.823041 -1.144482 -0.118193 5 13 0 1.274549 0.521557 -0.192707 6 13 0 -1.985995 -0.238258 -0.242072 7 17 0 -0.312929 0.054689 -1.795021 8 35 0 -0.409644 0.240549 1.614616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656701 0.000000 3 Cl 5.369841 6.501937 0.000000 4 Br 6.683549 5.498915 3.813187 0.000000 5 Al 4.733258 4.733602 2.094314 2.275757 0.000000 6 Al 2.093080 2.092997 4.724690 4.895245 3.348268 7 Cl 3.594289 3.594160 3.592108 3.752875 2.303359 8 Br 3.759531 3.759049 3.757604 3.920611 2.486340 6 7 8 6 Al 0.000000 7 Cl 2.301439 0.000000 8 Br 2.482222 3.416068 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 17 0 -3.387908 1.305975 -0.417398 2 17 0 -2.562961 -2.249804 -0.199778 3 17 0 1.839169 2.533273 -0.336189 4 35 0 2.823072 -1.144336 -0.118194 5 13 0 1.274499 0.521629 -0.192708 6 13 0 -1.986008 -0.238344 -0.242073 7 17 0 -0.312956 0.054683 -1.795022 8 35 0 -0.409680 0.240539 1.614615 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550544 0.2690815 0.2381183 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 790.7922976050 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\Isomer 3\SO_AL2BR2CL4_OPTI_ISOMER_3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000026 Ang= 0.00 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) = -2352.41110732 A.U. after 5 cycles NFock= 5 Conv=0.80D-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 17 0.000002282 -0.000010106 0.000004064 2 17 0.000002176 0.000001337 0.000001684 3 17 0.000000072 0.000011009 -0.000001491 4 35 -0.000002772 0.000007150 -0.000002171 5 13 0.000018396 -0.000022286 0.000018322 6 13 0.000001207 0.000019157 -0.000020674 7 17 -0.000024741 -0.000004818 0.000001925 8 35 0.000003382 -0.000001444 -0.000001659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024741 RMS 0.000011072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017795 RMS 0.000006435 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.46D-08 DEPred=-1.73D-08 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.02D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05354 0.07981 0.08325 0.12209 Eigenvalues --- 0.12989 0.13711 0.13743 0.13816 0.14838 Eigenvalues --- 0.15114 0.16097 0.16622 0.17630 0.24425 Eigenvalues --- 0.25577 0.25754 0.26579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.54849246D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.77064 -0.77064 Iteration 1 RMS(Cart)= 0.00011848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95535 -0.00001 -0.00008 -0.00002 -0.00010 3.95525 R2 3.95519 0.00000 -0.00005 0.00002 -0.00003 3.95516 R3 3.95768 0.00001 0.00010 0.00001 0.00012 3.95780 R4 4.30056 -0.00001 0.00013 -0.00019 -0.00006 4.30050 R5 4.35272 0.00002 0.00016 0.00012 0.00029 4.35300 R6 4.69850 0.00000 -0.00003 -0.00006 -0.00009 4.69841 R7 4.34909 -0.00002 -0.00015 -0.00011 -0.00026 4.34883 R8 4.69072 0.00000 0.00002 0.00008 0.00010 4.69082 A1 2.11991 0.00000 0.00001 0.00000 0.00001 2.11992 A2 1.91016 0.00000 -0.00003 -0.00007 -0.00010 1.91006 A3 1.91880 0.00000 -0.00004 -0.00001 -0.00005 1.91875 A4 1.92127 0.00000 0.00007 0.00003 0.00010 1.92137 A5 1.93303 0.00001 0.00004 0.00006 0.00010 1.93313 A6 1.58670 -0.00001 -0.00005 -0.00002 -0.00007 1.58663 A7 2.12485 0.00000 -0.00002 -0.00002 -0.00004 2.12481 A8 1.91393 0.00001 0.00008 0.00008 0.00016 1.91409 A9 1.92373 0.00000 0.00004 0.00003 0.00007 1.92380 A10 1.91388 0.00000 -0.00003 -0.00001 -0.00004 1.91384 A11 1.92341 -0.00001 -0.00006 -0.00007 -0.00014 1.92327 A12 1.58931 0.00000 0.00000 0.00000 0.00000 1.58931 A13 1.62825 0.00000 0.00002 0.00002 0.00004 1.62829 A14 1.47892 0.00000 0.00003 0.00001 0.00004 1.47896 D1 -1.94648 0.00000 0.00010 0.00002 0.00012 -1.94637 D2 1.96445 0.00000 0.00006 0.00005 0.00011 1.96456 D3 0.00043 0.00000 0.00003 -0.00001 0.00001 0.00044 D4 1.93858 -0.00001 -0.00009 -0.00007 -0.00016 1.93843 D5 -1.95370 0.00000 -0.00008 -0.00002 -0.00010 -1.95380 D6 -0.00040 0.00000 -0.00002 0.00001 -0.00001 -0.00041 D7 1.95339 0.00000 0.00003 0.00005 0.00008 1.95347 D8 -1.95390 0.00001 0.00005 0.00009 0.00014 -1.95376 D9 -0.00043 0.00000 -0.00003 0.00001 -0.00001 -0.00045 D10 -1.94448 -0.00001 -0.00006 -0.00011 -0.00017 -1.94465 D11 1.94517 0.00000 -0.00001 -0.00004 -0.00005 1.94512 D12 0.00040 0.00000 0.00002 -0.00001 0.00001 0.00041 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000311 0.000060 NO RMS Displacement 0.000118 0.000040 NO Predicted change in Energy=-1.145895D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.387966 1.306091 -0.417371 2 17 0 -2.562994 -2.249579 -0.199752 3 17 0 1.839275 2.533158 -0.336179 4 35 0 2.823206 -1.144481 -0.118161 5 13 0 1.274634 0.521444 -0.192647 6 13 0 -1.986033 -0.238141 -0.242176 7 17 0 -0.313030 0.054657 -1.795018 8 35 0 -0.409620 0.240521 1.614565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656601 0.000000 3 Cl 5.369948 6.501781 0.000000 4 Br 6.683823 5.499004 3.813224 0.000000 5 Al 4.733499 4.733498 2.094377 2.275726 0.000000 6 Al 2.093028 2.092980 4.724608 4.895468 3.348339 7 Cl 3.594333 3.593983 3.592157 3.753100 2.303510 8 Br 3.759621 3.758904 3.757541 3.920681 2.486292 6 7 8 6 Al 0.000000 7 Cl 2.301302 0.000000 8 Br 2.482274 3.416011 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 17 0 -3.388132 1.305788 -0.417371 2 17 0 -2.562828 -2.249805 -0.199752 3 17 0 1.838995 2.533342 -0.336179 4 35 0 2.823269 -1.144205 -0.118161 5 13 0 1.274542 0.521576 -0.192647 6 13 0 -1.986054 -0.238314 -0.242176 7 17 0 -0.313079 0.054641 -1.795018 8 35 0 -0.409686 0.240496 1.614565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550825 0.2690685 0.2381101 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 790.7922623428 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\Isomer 3\SO_AL2BR2CL4_OPTI_ISOMER_3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 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) = -2352.41110734 A.U. after 5 cycles NFock= 5 Conv=0.91D-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 17 -0.000005637 0.000004118 0.000002235 2 17 -0.000002445 -0.000007841 0.000001276 3 17 -0.000003119 -0.000008146 -0.000001491 4 35 -0.000001859 0.000002837 -0.000003733 5 13 0.000006028 0.000002833 0.000010043 6 13 0.000007517 0.000005914 -0.000008725 7 17 -0.000003771 0.000000501 -0.000000579 8 35 0.000003285 -0.000000216 0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010043 RMS 0.000004856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008476 RMS 0.000003448 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.31D-08 DEPred=-1.15D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.37D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.03943 0.07980 0.08422 0.12038 Eigenvalues --- 0.13112 0.13710 0.13743 0.13811 0.15094 Eigenvalues --- 0.15302 0.16149 0.16627 0.17689 0.24730 Eigenvalues --- 0.25658 0.25758 0.30637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.02617963D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33960 -0.50551 0.16591 Iteration 1 RMS(Cart)= 0.00005106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95525 0.00001 -0.00002 0.00002 0.00001 3.95525 R2 3.95516 0.00001 0.00000 0.00003 0.00003 3.95519 R3 3.95780 -0.00001 0.00002 -0.00003 -0.00001 3.95779 R4 4.30050 0.00000 -0.00005 0.00003 -0.00002 4.30048 R5 4.35300 0.00000 0.00006 0.00003 0.00009 4.35310 R6 4.69841 0.00000 -0.00003 -0.00003 -0.00005 4.69836 R7 4.34883 0.00000 -0.00006 -0.00003 -0.00009 4.34874 R8 4.69082 0.00000 0.00003 0.00004 0.00007 4.69089 A1 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A2 1.91006 -0.00001 -0.00003 -0.00004 -0.00007 1.90999 A3 1.91875 0.00000 -0.00001 0.00001 0.00001 1.91875 A4 1.92137 0.00000 0.00002 -0.00001 0.00001 1.92137 A5 1.93313 0.00000 0.00003 0.00004 0.00006 1.93320 A6 1.58663 0.00000 -0.00001 0.00000 -0.00001 1.58662 A7 2.12481 0.00000 -0.00001 -0.00001 -0.00002 2.12480 A8 1.91409 0.00000 0.00004 0.00003 0.00007 1.91416 A9 1.92380 0.00000 0.00001 0.00000 0.00001 1.92381 A10 1.91384 0.00000 -0.00001 0.00001 0.00000 1.91384 A11 1.92327 0.00000 -0.00003 -0.00003 -0.00006 1.92321 A12 1.58931 0.00000 0.00000 0.00000 0.00000 1.58930 A13 1.62829 0.00000 0.00001 0.00000 0.00001 1.62830 A14 1.47896 0.00000 0.00001 0.00000 0.00001 1.47897 D1 -1.94637 0.00000 0.00002 -0.00002 -0.00001 -1.94637 D2 1.96456 0.00000 0.00002 0.00003 0.00005 1.96461 D3 0.00044 0.00000 0.00000 -0.00001 -0.00002 0.00043 D4 1.93843 0.00000 -0.00003 -0.00003 -0.00006 1.93836 D5 -1.95380 0.00000 -0.00002 0.00002 0.00000 -1.95380 D6 -0.00041 0.00000 0.00000 0.00001 0.00001 -0.00040 D7 1.95347 0.00000 0.00002 0.00002 0.00004 1.95351 D8 -1.95376 0.00000 0.00004 0.00004 0.00008 -1.95368 D9 -0.00045 0.00000 0.00000 0.00001 0.00002 -0.00043 D10 -1.94465 0.00000 -0.00004 -0.00005 -0.00009 -1.94474 D11 1.94512 0.00000 -0.00001 -0.00001 -0.00002 1.94510 D12 0.00041 0.00000 0.00000 -0.00001 -0.00001 0.00040 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000157 0.000060 NO RMS Displacement 0.000051 0.000040 NO Predicted change in Energy=-1.619852D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.388049 1.306077 -0.417362 2 17 0 -2.562955 -2.249563 -0.199736 3 17 0 1.839270 2.533121 -0.336199 4 35 0 2.823247 -1.144495 -0.118180 5 13 0 1.274661 0.521409 -0.192586 6 13 0 -1.986040 -0.238098 -0.242231 7 17 0 -0.313038 0.054681 -1.795011 8 35 0 -0.409624 0.240536 1.614566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656599 0.000000 3 Cl 5.370018 6.501713 0.000000 4 Br 6.683937 5.499000 3.813214 0.000000 5 Al 4.733613 4.733459 2.094372 2.275718 0.000000 6 Al 2.093031 2.092995 4.724561 4.895527 3.348355 7 Cl 3.594385 3.593963 3.592106 3.753142 2.303560 8 Br 3.759671 3.758872 3.757520 3.920737 2.486263 6 7 8 6 Al 0.000000 7 Cl 2.301256 0.000000 8 Br 2.482312 3.416005 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 17 0 -3.388246 1.305702 -0.417360 2 17 0 -2.562745 -2.249843 -0.199734 3 17 0 1.838933 2.533345 -0.336197 4 35 0 2.823331 -1.144159 -0.118177 5 13 0 1.274554 0.521568 -0.192584 6 13 0 -1.986060 -0.238312 -0.242229 7 17 0 -0.313092 0.054658 -1.795009 8 35 0 -0.409699 0.240502 1.614568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550885 0.2690636 0.2381073 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 790.7911904258 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\Isomer 3\SO_AL2BR2CL4_OPTI_ISOMER_3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000011 Ang= 0.00 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) = -2352.41110734 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 17 -0.000003314 0.000003678 0.000001788 2 17 -0.000001820 -0.000003995 0.000000514 3 17 -0.000001618 -0.000006157 -0.000000677 4 35 -0.000001875 0.000001478 -0.000003000 5 13 0.000001643 0.000003962 0.000005694 6 13 0.000004986 0.000000404 -0.000004114 7 17 -0.000000459 0.000001009 -0.000000607 8 35 0.000002457 -0.000000379 0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006157 RMS 0.000002913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006216 RMS 0.000002174 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= -2.47D-09 DEPred=-1.62D-09 R= 1.52D+00 Trust test= 1.52D+00 RLast= 2.61D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.03070 0.08003 0.08665 0.11594 Eigenvalues --- 0.13066 0.13711 0.13744 0.13792 0.14590 Eigenvalues --- 0.15115 0.16065 0.16625 0.17662 0.24947 Eigenvalues --- 0.25437 0.25723 0.25759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.62009918D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.00840 -1.13345 0.04354 0.08150 Iteration 1 RMS(Cart)= 0.00003695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95525 0.00000 0.00003 0.00000 0.00002 3.95528 R2 3.95519 0.00000 0.00004 -0.00001 0.00003 3.95522 R3 3.95779 -0.00001 -0.00004 0.00000 -0.00003 3.95776 R4 4.30048 0.00000 -0.00002 0.00000 -0.00002 4.30046 R5 4.35310 0.00000 0.00004 0.00001 0.00005 4.35315 R6 4.69836 0.00000 -0.00004 -0.00002 -0.00006 4.69829 R7 4.34874 0.00000 -0.00004 -0.00001 -0.00005 4.34869 R8 4.69089 0.00000 0.00006 0.00000 0.00006 4.69095 A1 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A2 1.90999 0.00000 -0.00005 0.00000 -0.00006 1.90993 A3 1.91875 0.00000 0.00002 0.00001 0.00003 1.91878 A4 1.92137 0.00000 -0.00001 -0.00001 -0.00003 1.92135 A5 1.93320 0.00000 0.00005 0.00000 0.00005 1.93325 A6 1.58662 0.00000 0.00000 0.00000 0.00001 1.58662 A7 2.12480 0.00000 -0.00001 0.00000 -0.00001 2.12478 A8 1.91416 0.00000 0.00004 0.00000 0.00004 1.91420 A9 1.92381 0.00000 0.00000 -0.00001 -0.00001 1.92380 A10 1.91384 0.00000 0.00001 0.00001 0.00002 1.91387 A11 1.92321 0.00000 -0.00004 0.00000 -0.00004 1.92318 A12 1.58930 0.00000 0.00000 0.00000 0.00000 1.58930 A13 1.62830 0.00000 0.00000 0.00000 0.00000 1.62830 A14 1.47897 0.00000 0.00000 0.00000 0.00000 1.47896 D1 -1.94637 0.00000 -0.00003 0.00000 -0.00004 -1.94641 D2 1.96461 0.00000 0.00003 0.00001 0.00004 1.96464 D3 0.00043 0.00000 -0.00002 0.00001 -0.00001 0.00042 D4 1.93836 0.00000 -0.00004 -0.00001 -0.00004 1.93832 D5 -1.95380 0.00000 0.00002 0.00001 0.00003 -1.95377 D6 -0.00040 0.00000 0.00002 -0.00001 0.00001 -0.00039 D7 1.95351 0.00000 0.00003 -0.00002 0.00001 1.95352 D8 -1.95368 0.00000 0.00006 -0.00001 0.00005 -1.95363 D9 -0.00043 0.00000 0.00002 -0.00001 0.00001 -0.00042 D10 -1.94474 0.00000 -0.00006 0.00001 -0.00006 -1.94479 D11 1.94510 0.00000 -0.00001 0.00002 0.00001 1.94511 D12 0.00040 0.00000 -0.00002 0.00001 -0.00001 0.00039 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000122 0.000060 NO RMS Displacement 0.000037 0.000040 YES Predicted change in Energy=-7.764010D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.388089 1.306073 -0.417356 2 17 0 -2.562935 -2.249566 -0.199720 3 17 0 1.839265 2.533090 -0.336225 4 35 0 2.823246 -1.144499 -0.118210 5 13 0 1.274667 0.521400 -0.192521 6 13 0 -1.986032 -0.238082 -0.242279 7 17 0 -0.313021 0.054704 -1.795005 8 35 0 -0.409630 0.240549 1.614576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656613 0.000000 3 Cl 5.370046 6.501677 0.000000 4 Br 6.683972 5.498978 3.813189 0.000000 5 Al 4.733662 4.733444 2.094354 2.275707 0.000000 6 Al 2.093044 2.093012 4.724523 4.895522 3.348349 7 Cl 3.594424 3.593983 3.592043 3.753119 2.303587 8 Br 3.759696 3.758865 3.757513 3.920764 2.486229 6 7 8 6 Al 0.000000 7 Cl 2.301227 0.000000 8 Br 2.482346 3.416009 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 17 0 -3.388296 1.305669 -0.417351 2 17 0 -2.562705 -2.249869 -0.199715 3 17 0 1.838908 2.533328 -0.336220 4 35 0 2.823341 -1.144140 -0.118205 5 13 0 1.274557 0.521569 -0.192516 6 13 0 -1.986048 -0.238313 -0.242274 7 17 0 -0.313074 0.054678 -1.795000 8 35 0 -0.409705 0.240510 1.614581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550899 0.2690626 0.2381073 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 790.7910676163 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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: "\\icnas3.cc.ic.ac.uk\so1612\3rd year comp lab\mini-project LA-LB\Isomer 3\SO_AL2BR2CL4_OPTI_ISOMER_3_opti_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 -0.000004 Ang= 0.00 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) = -2352.41110734 A.U. after 5 cycles NFock= 5 Conv=0.28D-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 17 0.000000368 0.000000614 0.000001520 2 17 -0.000000280 0.000001119 -0.000000359 3 17 0.000000492 -0.000000081 0.000000369 4 35 -0.000000216 -0.000000773 -0.000001645 5 13 -0.000001012 0.000001394 0.000001530 6 13 0.000000692 -0.000002094 -0.000001247 7 17 -0.000001164 0.000000556 -0.000000308 8 35 0.000001120 -0.000000736 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001159 RMS 0.000000595 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= -9.67D-10 DEPred=-7.76D-10 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.99D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.02954 0.07944 0.08016 0.09915 Eigenvalues --- 0.12881 0.13706 0.13738 0.13802 0.14157 Eigenvalues --- 0.15105 0.16026 0.16626 0.17628 0.23019 Eigenvalues --- 0.25491 0.25758 0.26265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.69290038D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.35187 -2.63314 1.40971 -0.00896 -0.11948 Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95528 0.00000 0.00000 0.00000 0.00000 3.95528 R2 3.95522 0.00000 -0.00001 0.00000 -0.00001 3.95521 R3 3.95776 0.00000 0.00000 0.00000 0.00000 3.95775 R4 4.30046 0.00000 0.00000 0.00000 0.00000 4.30047 R5 4.35315 0.00000 0.00001 0.00001 0.00002 4.35316 R6 4.69829 0.00000 -0.00003 0.00000 -0.00003 4.69826 R7 4.34869 0.00000 -0.00002 0.00000 -0.00002 4.34867 R8 4.69095 0.00000 0.00001 0.00001 0.00002 4.69097 A1 2.11992 0.00000 0.00000 0.00000 0.00000 2.11992 A2 1.90993 0.00000 0.00000 0.00000 0.00000 1.90993 A3 1.91878 0.00000 0.00002 0.00000 0.00002 1.91880 A4 1.92135 0.00000 -0.00002 0.00000 -0.00002 1.92132 A5 1.93325 0.00000 0.00000 0.00000 0.00000 1.93325 A6 1.58662 0.00000 0.00001 0.00000 0.00001 1.58663 A7 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A8 1.91420 0.00000 0.00000 0.00000 0.00000 1.91420 A9 1.92380 0.00000 -0.00001 0.00000 -0.00002 1.92378 A10 1.91387 0.00000 0.00002 0.00000 0.00002 1.91389 A11 1.92318 0.00000 0.00000 0.00000 0.00000 1.92318 A12 1.58930 0.00000 0.00000 0.00000 0.00000 1.58931 A13 1.62830 0.00000 -0.00001 0.00000 -0.00001 1.62829 A14 1.47896 0.00000 0.00000 0.00000 0.00000 1.47896 D1 -1.94641 0.00000 -0.00001 -0.00001 -0.00002 -1.94643 D2 1.96464 0.00000 0.00001 -0.00001 0.00000 1.96465 D3 0.00042 0.00000 0.00001 -0.00001 0.00000 0.00042 D4 1.93832 0.00000 -0.00001 0.00001 0.00000 1.93832 D5 -1.95377 0.00000 0.00001 0.00001 0.00002 -1.95375 D6 -0.00039 0.00000 -0.00001 0.00000 0.00000 -0.00039 D7 1.95352 0.00000 -0.00002 0.00000 -0.00002 1.95350 D8 -1.95363 0.00000 -0.00001 0.00000 -0.00001 -1.95364 D9 -0.00042 0.00000 -0.00001 0.00001 0.00000 -0.00042 D10 -1.94479 0.00000 0.00001 0.00000 0.00001 -1.94478 D11 1.94511 0.00000 0.00003 0.00000 0.00003 1.94514 D12 0.00039 0.00000 0.00001 0.00000 0.00000 0.00039 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000042 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-7.245103D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.093 -DE/DX = 0.0 ! ! R2 R(2,6) 2.093 -DE/DX = 0.0 ! ! R3 R(3,5) 2.0944 -DE/DX = 0.0 ! ! R4 R(4,5) 2.2757 -DE/DX = 0.0 ! ! R5 R(5,7) 2.3036 -DE/DX = 0.0 ! ! R6 R(5,8) 2.4862 -DE/DX = 0.0 ! ! R7 R(6,7) 2.3012 -DE/DX = 0.0 ! ! R8 R(6,8) 2.4823 -DE/DX = 0.0 ! ! A1 A(3,5,4) 121.4623 -DE/DX = 0.0 ! ! A2 A(3,5,7) 109.4309 -DE/DX = 0.0 ! ! A3 A(3,5,8) 109.9381 -DE/DX = 0.0 ! ! A4 A(4,5,7) 110.085 -DE/DX = 0.0 ! ! A5 A(4,5,8) 110.7668 -DE/DX = 0.0 ! ! A6 A(7,5,8) 90.9068 -DE/DX = 0.0 ! ! A7 A(1,6,2) 121.7411 -DE/DX = 0.0 ! ! A8 A(1,6,7) 109.6755 -DE/DX = 0.0 ! ! A9 A(1,6,8) 110.2255 -DE/DX = 0.0 ! ! A10 A(2,6,7) 109.6566 -DE/DX = 0.0 ! ! A11 A(2,6,8) 110.1899 -DE/DX = 0.0 ! ! A12 A(7,6,8) 91.0604 -DE/DX = 0.0 ! ! A13 A(5,7,6) 93.2945 -DE/DX = 0.0 ! ! A14 A(5,8,6) 84.7384 -DE/DX = 0.0 ! ! D1 D(3,5,7,6) -111.5209 -DE/DX = 0.0 ! ! D2 D(4,5,7,6) 112.5658 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0238 -DE/DX = 0.0 ! ! D4 D(3,5,8,6) 111.0575 -DE/DX = 0.0 ! ! D5 D(4,5,8,6) -111.9429 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) -0.0222 -DE/DX = 0.0 ! ! D7 D(1,6,7,5) 111.9283 -DE/DX = 0.0 ! ! D8 D(2,6,7,5) -111.9347 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) -0.0239 -DE/DX = 0.0 ! ! D10 D(1,6,8,5) -111.4284 -DE/DX = 0.0 ! ! D11 D(2,6,8,5) 111.4465 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.388089 1.306073 -0.417356 2 17 0 -2.562935 -2.249566 -0.199720 3 17 0 1.839265 2.533090 -0.336225 4 35 0 2.823246 -1.144499 -0.118210 5 13 0 1.274667 0.521400 -0.192521 6 13 0 -1.986032 -0.238082 -0.242279 7 17 0 -0.313021 0.054704 -1.795005 8 35 0 -0.409630 0.240549 1.614576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656613 0.000000 3 Cl 5.370046 6.501677 0.000000 4 Br 6.683972 5.498978 3.813189 0.000000 5 Al 4.733662 4.733444 2.094354 2.275707 0.000000 6 Al 2.093044 2.093012 4.724523 4.895522 3.348349 7 Cl 3.594424 3.593983 3.592043 3.753119 2.303587 8 Br 3.759696 3.758865 3.757513 3.920764 2.486229 6 7 8 6 Al 0.000000 7 Cl 2.301227 0.000000 8 Br 2.482346 3.416009 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 17 0 -3.388296 1.305669 -0.417351 2 17 0 -2.562705 -2.249869 -0.199715 3 17 0 1.838908 2.533328 -0.336220 4 35 0 2.823341 -1.144140 -0.118205 5 13 0 1.274557 0.521569 -0.192516 6 13 0 -1.986048 -0.238313 -0.242274 7 17 0 -0.313074 0.054678 -1.795000 8 35 0 -0.409705 0.240510 1.614581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550899 0.2690626 0.2381073 ********************************************************************** 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 -- -101.59194-101.53747-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47085 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23088 -7.23049 Alpha occ. eigenvalues -- -7.23042 -7.22618 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22560 -7.22553 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80176 -2.80030 Alpha occ. eigenvalues -- -0.90100 -0.84317 -0.83837 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50588 -0.49656 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39825 -0.39199 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33882 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05435 -0.03100 0.01314 0.01840 Alpha virt. eigenvalues -- 0.02903 0.02971 0.04920 0.08644 0.11696 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15640 0.17577 0.18224 Alpha virt. eigenvalues -- 0.20599 0.29667 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33706 0.34491 0.36735 0.39391 0.39705 Alpha virt. eigenvalues -- 0.43019 0.43557 0.44022 0.46706 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51697 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57058 0.58874 0.59653 0.60946 Alpha virt. eigenvalues -- 0.61459 0.62792 0.64014 0.64568 0.65287 Alpha virt. eigenvalues -- 0.66668 0.68793 0.74487 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83894 0.85055 0.85180 0.85417 0.85529 Alpha virt. eigenvalues -- 0.85965 0.87225 0.91798 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96241 0.97545 1.00927 1.05247 1.09471 Alpha virt. eigenvalues -- 1.23094 1.24787 1.27590 19.27173 19.58390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823071 -0.017294 0.000043 -0.000002 -0.004086 0.418355 2 Cl -0.017294 16.823004 -0.000002 0.000020 -0.004021 0.417697 3 Cl 0.000043 -0.000002 16.829562 -0.017226 0.413454 -0.004828 4 Br -0.000002 0.000020 -0.017226 6.761891 0.443718 -0.002387 5 Al -0.004086 -0.004021 0.413454 0.443718 11.308406 -0.041114 6 Al 0.418355 0.417697 -0.004828 -0.002387 -0.041114 11.287454 7 Cl -0.018343 -0.018451 -0.018481 -0.018324 0.191334 0.196578 8 Br -0.017778 -0.017893 -0.017842 -0.017943 0.216827 0.220257 7 8 1 Cl -0.018343 -0.017778 2 Cl -0.018451 -0.017893 3 Cl -0.018481 -0.017842 4 Br -0.018324 -0.017943 5 Al 0.191334 0.216827 6 Al 0.196578 0.220257 7 Cl 16.897087 -0.048818 8 Br -0.048818 6.802620 Mulliken charges: 1 1 Cl -0.183967 2 Cl -0.183060 3 Cl -0.184681 4 Br -0.149748 5 Al 0.475482 6 Al 0.507988 7 Cl -0.162582 8 Br -0.119432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183967 2 Cl -0.183060 3 Cl -0.184681 4 Br -0.149748 5 Al 0.475482 6 Al 0.507988 7 Cl -0.162582 8 Br -0.119432 Electronic spatial extent (au): = 3152.7355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1140 Y= 0.0644 Z= -0.0420 Tot= 0.1376 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2266 YY= -114.3351 ZZ= -103.5584 XY= -0.2118 XZ= -0.3026 YZ= 0.5639 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8532 YY= -2.9617 ZZ= 7.8149 XY= -0.2118 XZ= -0.3026 YZ= 0.5639 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4300 YYY= -34.6452 ZZZ= 48.6282 XYY= 30.2386 XXY= -11.2698 XXZ= 21.1808 XZZ= 26.4026 YZZ= -10.2295 YYZ= 19.2138 XYZ= 0.1746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9284 YYYY= -1300.6214 ZZZZ= -635.6682 XXXY= -117.5251 XXXZ= -41.8114 YYYX= -138.7473 YYYZ= 17.4917 ZZZX= -32.5038 ZZZY= 18.6911 XXYY= -734.0535 XXZZ= -583.5443 YYZZ= -327.3798 XXYZ= 8.2104 YYXZ= -10.8096 ZZXY= -33.8420 N-N= 7.907910676163D+02 E-N=-7.165637032951D+03 KE= 2.329886734826D+03 1|1| IMPERIAL COLLEGE-CHWS-LAP85|FOpt|RB3LYP|Gen|Al2Br2Cl4|SO1612|13-D ec-2014|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=gr id=ultrafine pseudo=read||SO optimisation isomer 3 opti 2||0,1|Cl,-3.3 880894237,1.3060732615,-0.4173557372|Cl,-2.5629351263,-2.2495663217,-0 .1997200708|Cl,1.8392654617,2.5330899027,-0.3362252488|Br,2.8232460208 ,-1.1444993457,-0.1182102042|Al,1.274666788,0.521400117,-0.1925212758| Al,-1.9860316432,-0.2380815238,-0.2422786205|Cl,-0.3130212465,0.054704 3605,-1.79500523|Br,-0.4096298308,0.2405485498,1.6145763873||Version=E M64W-G09RevD.01|State=1-A|HF=-2352.4111073|RMSD=2.772e-009|RMSF=9.857e -007|Dipole=-0.0448649,0.0253511,-0.016541|Quadrupole=-3.6082896,-2.20 19316,5.8102212,-0.1572838,-0.2249109,0.4192711|PG=C01 [X(Al2Br2Cl4)]| |@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 3 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 13 19:08:49 2014.