Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12340. 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 24-May-2019 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------- # freq rb3lyp/gen geom=connectivity pop=full pseudo=read gfinput ---------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- Al2Cl4Br2 Opt Br Bridging ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.75428 -1.82778 0. Br 0. 0. -1.78638 Br 0. 0. 1.78638 Cl -2.75428 1.82778 0. Cl 2.75428 1.82778 0. Cl 2.75428 -1.82778 0. Al -1.73373 0. 0. Al 1.73373 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.754281 -1.827781 0.000000 2 35 0 0.000000 0.000000 -1.786384 3 35 0 0.000000 0.000000 1.786384 4 17 0 -2.754281 1.827781 0.000000 5 17 0 2.754281 1.827781 0.000000 6 17 0 2.754281 -1.827781 0.000000 7 13 0 -1.733734 0.000000 0.000000 8 13 0 1.733734 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Br 3.757395 0.000000 3 Br 3.757395 3.572768 0.000000 4 Cl 3.655563 3.757395 3.757395 0.000000 5 Cl 6.611157 3.757395 3.757395 5.508562 0.000000 6 Cl 5.508562 3.757395 3.757395 6.611157 3.655563 7 Al 2.093394 2.489378 2.489378 2.093394 4.845933 8 Al 4.845933 2.489378 2.489378 4.845933 2.093394 6 7 8 6 Cl 0.000000 7 Al 4.845933 0.000000 8 Al 2.093394 3.467468 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.754281 1.827781 0.000000 2 35 0 0.000000 0.000000 1.786384 3 35 0 0.000000 0.000000 -1.786384 4 17 0 -2.754281 -1.827781 0.000000 5 17 0 2.754281 -1.827781 0.000000 6 17 0 2.754281 1.827781 0.000000 7 13 0 -1.733734 0.000000 0.000000 8 13 0 1.733734 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204851 0.2989345 0.2926356 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 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 3 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 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 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 **** 3 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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9575210682 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40630748 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33919028. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.53D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.53D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 3.32D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 2.61D-02 3.27D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 2.76D-04 4.81D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 3.66D-06 4.57D-04. 10 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 1.19D-08 2.02D-05. 4 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 4.06D-11 1.31D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 9.90D-14 6.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 89 with 12 vectors. Isotropic polarizability for W= 0.000000 107.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53733-101.53733-101.53732-101.53732 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47112 -9.47110 -9.47108 -9.47107 Alpha occ. eigenvalues -- -7.23076 -7.23075 -7.23073 -7.23073 -7.22605 Alpha occ. eigenvalues -- -7.22604 -7.22602 -7.22602 -7.22586 -7.22584 Alpha occ. eigenvalues -- -7.22584 -7.22583 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83144 -0.83132 -0.83030 Alpha occ. eigenvalues -- -0.82366 -0.49398 -0.48452 -0.43062 -0.42580 Alpha occ. eigenvalues -- -0.41810 -0.40556 -0.40322 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36917 -0.35837 -0.35664 -0.35473 -0.34940 Alpha occ. eigenvalues -- -0.34694 -0.34234 -0.33792 -0.33499 Alpha virt. eigenvalues -- -0.06871 -0.06256 -0.03021 0.01492 0.01678 Alpha virt. eigenvalues -- 0.02759 0.02906 0.04697 0.08942 0.11973 Alpha virt. eigenvalues -- 0.13539 0.14947 0.16246 0.17931 0.18186 Alpha virt. eigenvalues -- 0.21434 0.32020 0.32838 0.32973 0.33803 Alpha virt. eigenvalues -- 0.34030 0.34118 0.34782 0.41234 0.43192 Alpha virt. eigenvalues -- 0.43422 0.43582 0.45083 0.45516 0.46146 Alpha virt. eigenvalues -- 0.48481 0.50102 0.50678 0.53931 0.55134 Alpha virt. eigenvalues -- 0.55979 0.57288 0.59697 0.60604 0.61100 Alpha virt. eigenvalues -- 0.61913 0.62588 0.62879 0.64003 0.67421 Alpha virt. eigenvalues -- 0.68090 0.68432 0.79580 0.84948 0.85005 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85303 0.85404 0.85563 Alpha virt. eigenvalues -- 0.86536 0.89317 0.90257 0.91730 0.92695 Alpha virt. eigenvalues -- 0.94954 0.95373 0.99005 1.02007 1.20446 Alpha virt. eigenvalues -- 1.21243 1.27195 1.27718 19.05618 19.81235 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53733-101.53733-101.53732-101.53732 -56.15907 1 1 Cl 1S 0.49823 0.49823 0.49824 0.49824 0.00000 2 2S 0.00635 0.00634 0.00635 0.00636 -0.00004 3 2PX 0.00003 0.00002 0.00001 0.00003 -0.00003 4 2PY -0.00003 -0.00003 -0.00003 -0.00003 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00267 -0.00265 -0.00253 -0.00248 -0.00015 7 3PX -0.00010 -0.00008 -0.00004 -0.00010 0.00010 8 3PY 0.00008 0.00012 0.00012 0.00007 -0.00009 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00258 0.00251 0.00216 0.00202 0.00067 11 4PX 0.00042 0.00036 0.00014 0.00035 0.00016 12 4PY -0.00032 -0.00056 -0.00052 -0.00025 -0.00048 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00001 -0.00003 -0.00004 0.00001 -0.00009 18 5D-2 -0.00003 -0.00003 -0.00002 -0.00002 -0.00015 19 2 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00008 20 2S 0.00000 0.00000 0.00024 0.00000 0.00023 21 3PX 0.00000 0.00016 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 23 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00007 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0.00000 0.00000 0.00000 1.99976 110 2PY 0.00000 0.00000 0.00000 0.00000 2.01029 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00014 -0.04500 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00261 0.00000 114 3PY 0.00007 0.00000 0.00000 0.00000 -0.00895 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00011 -0.00376 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.00158 0.00000 118 4PY 0.00021 0.00000 0.00000 0.00000 -0.00055 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00003 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 1.99345 112 3S 0.00000 0.56477 113 3PX 0.00000 0.00000 0.19551 114 3PY 0.00000 0.00000 0.00000 0.26629 115 3PZ 0.00102 0.00000 0.00000 0.00000 0.14536 116 4S 0.00000 0.00093 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00930 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 -0.00629 0.00000 119 4PZ -0.00118 0.00000 0.00000 0.00000 0.00554 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.02311 117 4PX 0.00000 0.03492 118 4PY 0.00000 0.00000 0.01608 119 4PZ 0.00000 0.00000 0.00000 0.01329 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00821 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.01709 122 5D-1 0.00000 0.01146 123 5D+2 0.00000 0.00000 0.02067 124 5D-2 0.00000 0.00000 0.00000 0.01965 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99703 3 2PX 1.99114 4 2PY 1.99035 5 2PZ 1.99164 6 3S 1.40971 7 3PX 1.22942 8 3PY 1.15332 9 3PZ 1.25932 10 4S 0.52433 11 4PX 0.55377 12 4PY 0.43518 13 4PZ 0.63696 14 5D 0 0.00176 15 5D+1 0.00062 16 5D-1 0.00158 17 5D+2 0.00298 18 5D-2 0.00452 19 2 Br 1S 0.48298 20 2S 1.48987 21 3PX 0.88740 22 3PY 1.01212 23 3PZ 0.90878 24 4PX 0.69406 25 4PY 0.90881 26 4PZ 0.73991 27 3 Br 1S 0.48298 28 2S 1.48987 29 3PX 0.88740 30 3PY 1.01212 31 3PZ 0.90878 32 4PX 0.69406 33 4PY 0.90881 34 4PZ 0.73991 35 4 Cl 1S 1.99965 36 2S 1.99703 37 2PX 1.99114 38 2PY 1.99035 39 2PZ 1.99164 40 3S 1.40971 41 3PX 1.22942 42 3PY 1.15332 43 3PZ 1.25932 44 4S 0.52433 45 4PX 0.55377 46 4PY 0.43518 47 4PZ 0.63696 48 5D 0 0.00176 49 5D+1 0.00062 50 5D-1 0.00158 51 5D+2 0.00298 52 5D-2 0.00452 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99114 56 2PY 1.99035 57 2PZ 1.99164 58 3S 1.40971 59 3PX 1.22942 60 3PY 1.15332 61 3PZ 1.25932 62 4S 0.52433 63 4PX 0.55377 64 4PY 0.43518 65 4PZ 0.63696 66 5D 0 0.00176 67 5D+1 0.00062 68 5D-1 0.00158 69 5D+2 0.00298 70 5D-2 0.00452 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99114 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40971 77 3PX 1.22942 78 3PY 1.15332 79 3PZ 1.25932 80 4S 0.52433 81 4PX 0.55377 82 4PY 0.43518 83 4PZ 0.63696 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00158 87 5D+2 0.00298 88 5D-2 0.00452 89 7 Al 1S 1.99970 90 2S 1.99563 91 2PX 1.98736 92 2PY 1.98852 93 2PZ 1.98723 94 3S 0.83022 95 3PX 0.42131 96 3PY 0.51050 97 3PZ 0.34421 98 4S -0.02759 99 4PX 0.05892 100 4PY 0.03888 101 4PZ 0.04676 102 5D 0 0.03802 103 5D+1 0.07206 104 5D-1 0.04860 105 5D+2 0.08343 106 5D-2 0.08576 107 8 Al 1S 1.99970 108 2S 1.99563 109 2PX 1.98736 110 2PY 1.98852 111 2PZ 1.98723 112 3S 0.83022 113 3PX 0.42131 114 3PY 0.51050 115 3PZ 0.34421 116 4S -0.02759 117 4PX 0.05892 118 4PY 0.03888 119 4PZ 0.04676 120 5D 0 0.03802 121 5D+1 0.07206 122 5D-1 0.04860 123 5D+2 0.08343 124 5D-2 0.08576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828022 -0.017774 -0.017774 -0.017411 -0.000001 0.000047 2 Br -0.017774 6.815805 -0.047378 -0.017774 -0.017774 -0.017774 3 Br -0.017774 -0.047378 6.815805 -0.017774 -0.017774 -0.017774 4 Cl -0.017411 -0.017774 -0.017774 16.828022 0.000047 -0.000001 5 Cl -0.000001 -0.017774 -0.017774 0.000047 16.828022 -0.017411 6 Cl 0.000047 -0.017774 -0.017774 -0.000001 -0.017411 16.828022 7 Al 0.412381 0.213302 0.213302 0.412381 -0.004222 -0.004222 8 Al -0.004222 0.213302 0.213302 -0.004222 0.412381 0.412381 7 8 1 Cl 0.412381 -0.004222 2 Br 0.213302 0.213302 3 Br 0.213302 0.213302 4 Cl 0.412381 -0.004222 5 Cl -0.004222 0.412381 6 Cl -0.004222 0.412381 7 Al 11.303506 -0.036901 8 Al -0.036901 11.303506 Mulliken charges: 1 1 Cl -0.183269 2 Br -0.123936 3 Br -0.123936 4 Cl -0.183269 5 Cl -0.183269 6 Cl -0.183269 7 Al 0.490473 8 Al 0.490473 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183269 2 Br -0.123936 3 Br -0.123936 4 Cl -0.183269 5 Cl -0.183269 6 Cl -0.183269 7 Al 0.490473 8 Al 0.490473 APT charges: 1 1 Cl -0.588094 2 Br -0.672008 3 Br -0.672008 4 Cl -0.588094 5 Cl -0.588094 6 Cl -0.588094 7 Al 1.848196 8 Al 1.848196 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.588094 2 Br -0.672008 3 Br -0.672008 4 Cl -0.588094 5 Cl -0.588094 6 Cl -0.588094 7 Al 1.848196 8 Al 1.848196 Electronic spatial extent (au): = 3340.4097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7497 YY= -114.1613 ZZ= -104.1821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3853 YY= -2.7970 ZZ= 7.1823 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2995.2036 YYYY= -1153.9427 ZZZZ= -708.4094 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.5549 XXZZ= -580.8892 YYZZ= -317.2519 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499575210682D+02 E-N=-7.084590323105D+03 KE= 2.329846501885D+03 Symmetry AG KE= 6.165027354130D+02 Symmetry B1G KE= 4.348505104547D+02 Symmetry B2G KE= 6.651031966124D+01 Symmetry B3G KE= 4.698332250333D+01 Symmetry AU KE= 4.561578175759D+01 Symmetry B1U KE= 6.739517796192D+01 Symmetry B2U KE= 4.361661079931D+02 Symmetry B3U KE= 6.158225461400D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537332 137.059461 2 (B3U)--O -101.537327 137.060154 3 (AG)--O -101.537317 137.061526 4 (B2U)--O -101.537315 137.061852 5 (AG)--O -56.159066 79.223569 6 (B3U)--O -56.159061 79.224092 7 (B1G)--O -9.471122 21.702464 8 (B3U)--O -9.471102 21.704658 9 (AG)--O -9.471075 21.708181 10 (B2U)--O -9.471074 21.708696 11 (B2U)--O -7.230755 20.533601 12 (B1G)--O -7.230752 20.533977 13 (B3U)--O -7.230734 20.536787 14 (AG)--O -7.230732 20.537091 15 (B2G)--O -7.226048 20.544113 16 (B1U)--O -7.226043 20.545026 17 (B3G)--O -7.226023 20.548589 18 (AU)--O -7.226018 20.549273 19 (B3U)--O -7.225859 20.541842 20 (AG)--O -7.225840 20.545301 21 (B2U)--O -7.225837 20.545760 22 (B1G)--O -7.225830 20.546871 23 (AG)--O -4.248156 10.837574 24 (B3U)--O -4.248153 10.838488 25 (B1U)--O -2.802261 9.814949 26 (B2G)--O -2.802260 9.815649 27 (B3U)--O -2.801429 9.807215 28 (AG)--O -2.801427 9.807333 29 (B1G)--O -2.799263 9.803350 30 (B2U)--O -2.799254 9.804519 31 (AG)--O -0.854457 1.555889 32 (B3U)--O -0.842013 2.989315 33 (B2U)--O -0.831445 3.117533 34 (B1G)--O -0.831319 3.119899 35 (AG)--O -0.830302 1.918937 36 (B1U)--O -0.823655 0.484342 37 (B3U)--O -0.493978 1.508914 38 (AG)--O -0.484523 1.325600 39 (B2G)--O -0.430621 0.844908 40 (AG)--O -0.425799 1.627008 41 (B2U)--O -0.418100 1.815221 42 (B1G)--O -0.405563 2.324882 43 (B3U)--O -0.403224 1.619880 44 (B1U)--O -0.380533 1.063266 45 (B3G)--O -0.370624 1.102043 46 (B2U)--O -0.369174 1.418185 47 (AG)--O -0.358367 2.103357 48 (B1U)--O -0.356642 1.790005 49 (B3U)--O -0.354735 2.079928 50 (AU)--O -0.349397 2.258618 51 (B2G)--O -0.346935 2.050490 52 (B1G)--O -0.342337 2.334351 53 (B3G)--O -0.337917 1.841029 54 (B2U)--O -0.334994 2.077687 55 (AG)--V -0.068714 1.795571 56 (B3U)--V -0.062555 2.028811 57 (B1U)--V -0.030206 1.267256 58 (B3U)--V 0.014917 1.223151 59 (AG)--V 0.016780 1.194866 60 (B2G)--V 0.027592 1.407859 61 (B2U)--V 0.029058 1.020292 62 (B1G)--V 0.046965 1.171872 63 (AG)--V 0.089418 1.056894 64 (B2G)--V 0.119734 0.916927 65 (B3U)--V 0.135389 1.421689 66 (B1U)--V 0.149474 1.063046 67 (B2U)--V 0.162456 1.586666 68 (AG)--V 0.179313 1.405816 69 (B1G)--V 0.181859 1.569533 70 (B3U)--V 0.214336 1.033146 71 (AG)--V 0.320200 1.372275 72 (B1G)--V 0.328383 1.617430 73 (B2U)--V 0.329731 1.722293 74 (AG)--V 0.338035 1.750134 75 (B3G)--V 0.340303 1.717405 76 (B3U)--V 0.341184 1.699720 77 (AU)--V 0.347823 1.664953 78 (B3U)--V 0.412340 1.499040 79 (B2G)--V 0.431917 1.395160 80 (B1U)--V 0.434219 1.593638 81 (B3G)--V 0.435817 1.823573 82 (AG)--V 0.450826 1.562677 83 (AU)--V 0.455155 2.430149 84 (B2U)--V 0.461462 2.317484 85 (B1G)--V 0.484805 2.624629 86 (AG)--V 0.501018 2.453290 87 (B1U)--V 0.506783 1.998151 88 (B3U)--V 0.539313 1.920634 89 (B2G)--V 0.551337 2.524193 90 (B3G)--V 0.559792 1.820046 91 (B2U)--V 0.572882 2.114077 92 (B3U)--V 0.596974 2.679417 93 (AG)--V 0.606041 2.532139 94 (B1G)--V 0.610996 2.889945 95 (B2U)--V 0.619125 3.329840 96 (B2G)--V 0.625882 1.477945 97 (B1U)--V 0.628790 1.895233 98 (B3U)--V 0.640034 2.655321 99 (B2U)--V 0.674208 2.085309 100 (AG)--V 0.680903 2.772308 101 (B1G)--V 0.684325 3.134652 102 (B3U)--V 0.795803 2.268695 103 (AU)--V 0.849475 2.625242 104 (B2U)--V 0.850048 2.628276 105 (B3G)--V 0.850797 2.622920 106 (B1G)--V 0.852209 2.628887 107 (B2G)--V 0.853027 2.627913 108 (B1U)--V 0.854040 2.627630 109 (AG)--V 0.855632 2.634200 110 (B3U)--V 0.865360 2.635096 111 (B2U)--V 0.893170 2.728520 112 (B1G)--V 0.902570 2.790183 113 (B1U)--V 0.917302 2.675222 114 (B2G)--V 0.926954 2.686240 115 (AU)--V 0.949542 2.646621 116 (B3G)--V 0.953734 2.639009 117 (AG)--V 0.990045 2.753746 118 (B3U)--V 1.020073 2.723101 119 (AG)--V 1.204460 3.084905 120 (B3U)--V 1.212434 3.096588 121 (B1G)--V 1.271946 3.219669 122 (B2U)--V 1.277182 3.210166 123 (B1U)--V 19.056185 4.372014 124 (AG)--V 19.812345 4.448603 Total kinetic energy from orbitals= 2.329846501885D+03 Exact polarizability: 125.461 0.000 105.319 0.000 0.000 90.435 Approx polarizability: 155.225 0.000 148.702 0.000 0.000 133.311 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4574 -5.2144 -2.6432 0.0006 0.0036 0.0037 Low frequencies --- 14.7821 63.1288 85.9458 Diagonal vibrational polarizability: 102.7778815 76.1918775 47.7487891 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 14.7821 63.1288 85.9450 Red. masses -- 41.0145 34.9689 47.7725 Frc consts -- 0.0053 0.0821 0.2079 IR Inten -- 0.3473 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 AG B1U B1G Frequencies -- 86.9116 107.5210 111.0196 Red. masses -- 36.1678 44.4391 32.7350 Frc consts -- 0.1610 0.3027 0.2377 IR Inten -- 0.0000 4.5733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 2 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 5 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 6 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 8 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.7171 134.8348 138.3049 Red. masses -- 40.8835 47.1568 39.3253 Frc consts -- 0.3807 0.5051 0.4432 IR Inten -- 8.1165 0.0000 7.0513 Atom AN X Y Z X Y Z X Y Z 1 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 2 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 3 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 4 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 7 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 8 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6842 196.8641 240.9312 Red. masses -- 53.6458 30.8857 37.0007 Frc consts -- 0.8365 0.7052 1.2655 IR Inten -- 0.0000 0.0000 99.7162 Atom AN X Y Z X Y Z X Y Z 1 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 2 35 0.00 0.00 0.48 -0.19 0.00 0.00 0.25 0.00 0.00 3 35 0.00 0.00 -0.48 0.19 0.00 0.00 0.25 0.00 0.00 4 17 -0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 5 17 0.15 0.27 0.00 0.00 0.00 0.02 -0.10 0.31 0.00 6 17 0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 -0.31 0.00 7 13 0.29 0.00 0.00 0.00 0.00 0.68 -0.47 0.00 0.00 8 13 -0.29 0.00 0.00 0.00 0.00 -0.68 -0.47 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.6683 341.2815 467.5773 Red. masses -- 36.5310 30.2301 30.5876 Frc consts -- 1.3096 2.0745 3.9401 IR Inten -- 0.0000 160.5842 347.1326 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 -0.34 0.00 0.00 0.00 0.07 0.17 -0.28 0.00 2 35 0.00 0.00 -0.23 0.00 0.00 0.17 0.03 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 0.17 0.03 0.00 0.00 4 17 0.11 0.34 0.00 0.00 0.00 0.07 0.17 0.28 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 0.07 0.17 -0.28 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 0.07 0.17 0.28 0.00 7 13 0.45 0.00 0.00 0.00 0.00 -0.68 -0.53 0.00 0.00 8 13 -0.45 0.00 0.00 0.00 0.00 -0.68 -0.53 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 494.2425 608.0007 616.1999 Red. masses -- 30.0628 29.1556 29.0963 Frc consts -- 4.3267 6.3501 6.5092 IR Inten -- 0.0000 0.0000 331.5629 Atom AN X Y Z X Y Z X Y Z 1 17 -0.16 0.26 0.00 0.12 -0.23 0.00 -0.12 0.23 0.00 2 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 3 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 4 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 0.12 0.23 0.00 5 17 0.16 -0.26 0.00 -0.12 0.23 0.00 -0.12 0.23 0.00 6 17 0.16 0.26 0.00 0.12 0.23 0.00 0.12 0.23 0.00 7 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 -0.61 0.00 8 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 -0.61 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3467.421616037.247216167.19730 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02498 0.01435 0.01404 Rotational constants (GHZ): 0.52049 0.29893 0.29264 Zero-point vibrational energy 25376.5 (Joules/Mol) 6.06512 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.27 90.83 123.66 125.05 154.70 (Kelvin) 159.73 180.88 194.00 198.99 234.07 283.24 346.65 354.90 491.03 672.74 711.10 874.78 886.57 Zero-point correction= 0.009665 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033543 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383781 Sum of electronic and thermal Enthalpies= -2352.382837 Sum of electronic and thermal Free Energies= -2352.439851 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.950 119.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.358 30.989 46.061 Vibration 1 0.593 1.986 7.235 Vibration 2 0.597 1.972 4.357 Vibration 3 0.601 1.959 3.750 Vibration 4 0.601 1.958 3.728 Vibration 5 0.606 1.943 3.313 Vibration 6 0.607 1.940 3.251 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.876 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.322 0.744 Vibration 16 0.850 1.263 0.673 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.268445D+16 15.428855 35.526252 Total V=0 0.749230D+20 19.874615 45.762993 Vib (Bot) 0.101844D+02 1.007934 2.320854 Vib (Bot) 1 0.140156D+02 1.146613 2.640174 Vib (Bot) 2 0.326991D+01 0.514536 1.184763 Vib (Bot) 3 0.239394D+01 0.379113 0.872940 Vib (Bot) 4 0.236693D+01 0.374186 0.861595 Vib (Bot) 5 0.190585D+01 0.280088 0.644926 Vib (Bot) 6 0.184442D+01 0.265861 0.612167 Vib (Bot) 7 0.162333D+01 0.210408 0.484482 Vib (Bot) 8 0.151010D+01 0.179005 0.412175 Vib (Bot) 9 0.147087D+01 0.167573 0.385852 Vib (Bot) 10 0.124165D+01 0.094000 0.216444 Vib (Bot) 11 0.101406D+01 0.006065 0.013966 Vib (Bot) 12 0.813500D+00 -0.089642 -0.206409 Vib (Bot) 13 0.792474D+00 -0.101015 -0.232596 Vib (Bot) 14 0.543641D+00 -0.264688 -0.609467 Vib (Bot) 15 0.361476D+00 -0.441920 -1.017559 Vib (Bot) 16 0.334231D+00 -0.475953 -1.095923 Vib (Bot) 17 0.243568D+00 -0.613379 -1.412358 Vib (Bot) 18 0.238278D+00 -0.622916 -1.434318 Vib (V=0) 0.284246D+06 5.453694 12.557595 Vib (V=0) 1 0.145246D+02 1.162103 2.675841 Vib (V=0) 2 0.380792D+01 0.580688 1.337083 Vib (V=0) 3 0.294560D+01 0.469173 1.080311 Vib (V=0) 4 0.291917D+01 0.465259 1.071298 Vib (V=0) 5 0.247034D+01 0.392757 0.904357 Vib (V=0) 6 0.241099D+01 0.382196 0.880039 Vib (V=0) 7 0.219859D+01 0.342144 0.787817 Vib (V=0) 8 0.209072D+01 0.320297 0.737510 Vib (V=0) 9 0.205353D+01 0.312501 0.719559 Vib (V=0) 10 0.183855D+01 0.264474 0.608975 Vib (V=0) 11 0.163063D+01 0.212356 0.488967 Vib (V=0) 12 0.145487D+01 0.162825 0.374918 Vib (V=0) 13 0.143702D+01 0.157464 0.362575 Vib (V=0) 14 0.123861D+01 0.092935 0.213990 Vib (V=0) 15 0.111698D+01 0.048046 0.110629 Vib (V=0) 16 0.110142D+01 0.041954 0.096603 Vib (V=0) 17 0.105617D+01 0.023734 0.054650 Vib (V=0) 18 0.105387D+01 0.022789 0.052473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101684D+07 6.007253 13.832212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000043864 -0.000048887 0.000000000 2 35 0.000000000 0.000000000 0.000011513 3 35 0.000000000 0.000000000 -0.000011513 4 17 0.000043864 0.000048887 0.000000000 5 17 -0.000043864 0.000048887 0.000000000 6 17 -0.000043864 -0.000048887 0.000000000 7 13 -0.000043858 0.000000000 0.000000000 8 13 0.000043858 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048887 RMS 0.000029838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00036 0.00527 0.01027 0.01520 0.01528 Eigenvalues --- 0.02028 0.02453 0.02860 0.03285 0.04715 Eigenvalues --- 0.06380 0.09875 0.11508 0.15670 0.25866 Eigenvalues --- 0.28488 0.41359 0.42334 Angle between quadratic step and forces= 38.02 degrees. ClnCor: largest displacement from symmetrization is 7.21D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.02D-26 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.20484 0.00004 0.00000 0.00384 0.00384 -5.20100 Y1 -3.45401 -0.00005 0.00000 -0.00194 -0.00194 -3.45595 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.37578 0.00001 0.00000 -0.00038 -0.00038 -3.37616 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.37578 -0.00001 0.00000 0.00038 0.00038 3.37616 X4 -5.20484 0.00004 0.00000 0.00384 0.00384 -5.20100 Y4 3.45401 0.00005 0.00000 0.00194 0.00194 3.45595 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.20484 -0.00004 0.00000 -0.00384 -0.00384 5.20100 Y5 3.45401 0.00005 0.00000 0.00194 0.00194 3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.20484 -0.00004 0.00000 -0.00384 -0.00384 5.20100 Y6 -3.45401 -0.00005 0.00000 -0.00194 -0.00194 -3.45595 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.27628 -0.00004 0.00000 0.00054 0.00054 -3.27574 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.27628 0.00004 0.00000 -0.00054 -0.00054 3.27574 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003840 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-4.983836D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al2Br2Cl4|JWY17|24- May-2019|0||# freq rb3lyp/gen geom=connectivity pop=full pseudo=read g finput||Al2Cl4Br2 Opt Br Bridging||0,1|Cl,-2.75428093,-1.8277813,0.|Br ,0.,0.,-1.78638405|Br,0.,0.,1.78638405|Cl,-2.75428093,1.8277813,0.|Cl, 2.75428093,1.8277813,0.|Cl,2.75428093,-1.8277813,0.|Al,-1.733734,0.,0. |Al,1.733734,0.,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.40630 75|RMSD=4.518e-009|RMSF=2.984e-005|ZeroPoint=0.0096654|Thermal=0.02252 63|Dipole=0.,0.,0.|DipoleDeriv=-0.631805,-0.2492463,0.,-0.3667558,-0.8 054275,0.,0.,0.,-0.3270492,-1.0012643,0.,0.,0.,-0.2778832,0.,0.,0.,-0. 736876,-1.0012643,0.,0.,0.,-0.2778832,0.,0.,0.,-0.736876,-0.631805,0.2 492464,0.,0.3667558,-0.8054275,0.,0.,0.,-0.3270492,-0.631805,-0.249246 3,0.,-0.3667558,-0.8054275,0.,0.,0.,-0.3270492,-0.631805,0.2492463,0., 0.3667559,-0.8054275,0.,0.,0.,-0.3270492,2.2648743,0.,0.,0.,1.8887383, 0.,0.,0.,1.3909744,2.2648743,0.,0.,0.,1.8887383,0.,0.,0.,1.3909744|Pol ar=125.4606307,0.,105.3194491,0.,0.,90.4345343|PG=D02H [C2(Al1.Al1),C2 "(Br1.Br1),SG"(Cl4)]|NImag=0||0.04943845,0.06948739,0.13372570,0.,0.,0 .00792225,-0.00430483,-0.00348620,0.00510280,0.05669342,-0.00372263,-0 .00033113,0.00260531,0.,0.01364233,0.00224146,0.00067815,0.00075767,0. ,0.,0.08439626,-0.00430483,-0.00348620,-0.00510280,0.00650418,0.,0.,0. 05669342,-0.00372263,-0.00033114,-0.00260531,0.,0.00297804,0.,0.,0.013 64233,-0.00224146,-0.00067815,0.00075767,0.,0.,-0.01645322,0.,0.,0.084 39626,0.00240429,-0.00213415,0.,-0.00430483,0.00372263,0.00224146,-0.0 0430483,0.00372263,-0.00224146,0.04943845,0.00213415,-0.00774843,0.,0. 00348620,-0.00033113,-0.00067815,0.00348620,-0.00033113,0.00067815,-0. 06948739,0.13372570,0.,0.,0.00278014,0.00510280,-0.00260531,0.00075767 ,-0.00510280,0.00260531,0.00075767,0.,0.,0.00792225,-0.00064826,-0.000 56331,0.,-0.00430483,-0.00372263,-0.00224146,-0.00430483,-0.00372263,0 .00224146,-0.00068427,0.00056086,0.,0.04943845,-0.00056331,-0.00014562 ,0.,-0.00348620,-0.00033113,-0.00067815,-0.00348620,-0.00033113,0.0006 7815,-0.00056086,0.00098630,0.,0.06948739,0.13372570,0.,0.,0.00075792, -0.00510280,-0.00260531,0.00075767,0.00510280,0.00260531,0.00075767,0. ,0.,0.00062617,0.,0.,0.00792225,-0.00068427,-0.00056086,0.,-0.00430483 ,0.00372263,-0.00224146,-0.00430483,0.00372263,0.00224146,-0.00064826, 0.00056331,0.,0.00240429,-0.00213415,0.,0.04943845,0.00056086,0.000986 30,0.,0.00348620,-0.00033114,0.00067815,0.00348620,-0.00033113,-0.0006 7815,0.00056331,-0.00014562,0.,0.00213415,-0.00774843,0.,-0.06948739,0 .13372570,0.,0.,0.00062617,-0.00510280,0.00260531,0.00075767,0.0051028 0,-0.00260531,0.00075767,0.,0.,0.00075792,0.,0.,0.00278014,0.,0.,0.007 92225,-0.04464623,-0.06147410,0.,-0.02298915,0.,0.01897212,-0.02298915 ,0.,-0.01897212,-0.04464623,0.06147410,0.,0.00274568,0.00221743,0.,0.0 0274568,-0.00221743,0.,0.14526288,-0.06417395,-0.12479579,0.,0.,-0.007 64792,0.,0.,-0.00764792,0.,0.06417395,-0.12479579,0.,0.00000011,-0.001 35990,0.,-0.00000011,-0.00135990,0.,0.,0.26240188,0.,0.,-0.00896520,0. 00966786,0.,-0.03548686,-0.00966786,0.,-0.03548686,0.,0.,-0.00896520,0 .,0.,-0.00463662,0.,0.,-0.00463662,0.,0.,0.06597848,0.00274568,0.00221 743,0.,-0.02298915,0.,-0.01897212,-0.02298915,0.,0.01897212,0.00274568 ,-0.00221743,0.,-0.04464623,-0.06147410,0.,-0.04464623,0.06147410,0.,- 0.01548348,0.,0.,0.14526288,0.00000011,-0.00135990,0.,0.,-0.00764792,0 .,0.,-0.00764792,0.,-0.00000011,-0.00135990,0.,-0.06417395,-0.12479579 ,0.,0.06417395,-0.12479579,0.,0.,0.00520533,0.,0.,0.26240188,0.,0.,-0. 00463662,-0.00966786,0.,-0.03548686,0.00966786,0.,-0.03548686,0.,0.,-0 .00463662,0.,0.,-0.00896520,0.,0.,-0.00896520,0.,0.,0.03219888,0.,0.,0 .06597848||-0.00004386,0.00004889,0.,0.,0.,-0.00001151,0.,0.,0.0000115 1,-0.00004386,-0.00004889,0.,0.00004386,-0.00004889,0.,0.00004386,0.00 004889,0.,0.00004386,0.,0.,-0.00004386,0.,0.|||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 14:11:24 2019.