Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12844. 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 03-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_TRANS_sy m_opt_FREQ_2.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 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=-5,140=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.55573 0.60966 0. Al 1.55573 -0.60966 0. Cl 0. 0. 1.62131 Cl 0. 0. -1.62131 Br 3.32013 0.81306 0. Cl 1.78826 -2.70231 0. Br -3.32013 -0.81306 0. Cl -1.78826 2.70231 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 13 0 -1.555731 0.609656 0.000000 2 13 0 1.555731 -0.609656 0.000000 3 17 0 0.000000 0.000000 1.621314 4 17 0 0.000000 0.000000 -1.621314 5 35 0 3.320126 0.813064 0.000000 6 17 0 1.788264 -2.702312 0.000000 7 35 0 -3.320126 -0.813064 0.000000 8 17 0 -1.788264 2.702312 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.341843 0.000000 3 Cl 2.328226 2.328226 0.000000 4 Cl 2.328226 2.328226 3.242628 0.000000 5 Br 4.880098 2.266544 3.783248 3.783248 0.000000 6 Cl 4.706530 2.105535 3.623401 3.623401 3.834640 7 Br 2.266544 4.880098 3.783248 3.783248 6.836464 8 Cl 2.105535 4.706530 3.623401 3.623401 5.446550 6 7 8 6 Cl 0.000000 7 Br 5.446550 0.000000 8 Cl 6.480856 3.834640 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.670922 0.000000 2 13 0 0.000000 -1.670922 0.000000 3 17 0 0.000000 0.000000 1.621314 4 17 0 0.000000 0.000000 -1.621314 5 35 0 1.968400 -2.794586 0.000000 6 17 0 -1.863549 -2.650955 0.000000 7 35 0 -1.968400 2.794586 0.000000 8 17 0 1.863549 2.650955 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178029 0.2217638 0.1851715 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8013847405 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 29 13 13 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 29 13 13 29 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=8059200. 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) = -571.437918708 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.1101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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=8019814. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.13D-14 6.67D-09 XBig12= 1.02D+02 4.64D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.13D-14 6.67D-09 XBig12= 9.51D+00 8.17D-01. 15 vectors produced by pass 2 Test12= 1.13D-14 6.67D-09 XBig12= 8.58D-02 5.60D-02. 15 vectors produced by pass 3 Test12= 1.13D-14 6.67D-09 XBig12= 4.68D-04 4.93D-03. 15 vectors produced by pass 4 Test12= 1.13D-14 6.67D-09 XBig12= 1.00D-06 2.39D-04. 15 vectors produced by pass 5 Test12= 1.13D-14 6.67D-09 XBig12= 1.82D-09 9.45D-06. 7 vectors produced by pass 6 Test12= 1.13D-14 6.67D-09 XBig12= 3.16D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 1.13D-14 6.67D-09 XBig12= 6.02D-15 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 100 with 15 vectors. Isotropic polarizability for W= 0.000000 95.29 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 (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.17298 -56.17296 -4.26265 -4.26264 -2.81644 Alpha occ. eigenvalues -- -2.81643 -2.81583 -2.81581 -2.81403 -2.81402 Alpha occ. eigenvalues -- -0.91081 -0.88480 -0.83821 -0.83627 -0.78783 Alpha occ. eigenvalues -- -0.78686 -0.51597 -0.50290 -0.46793 -0.43571 Alpha occ. eigenvalues -- -0.43286 -0.41419 -0.40873 -0.40399 -0.39490 Alpha occ. eigenvalues -- -0.37865 -0.36175 -0.35840 -0.35509 -0.35375 Alpha occ. eigenvalues -- -0.33231 -0.32744 -0.32741 -0.32534 Alpha virt. eigenvalues -- -0.07742 -0.05395 -0.03685 0.01243 0.01779 Alpha virt. eigenvalues -- 0.02068 0.03151 0.05269 0.08765 0.13069 Alpha virt. eigenvalues -- 0.13256 0.14597 0.16044 0.17805 0.19073 Alpha virt. eigenvalues -- 0.19644 0.33040 0.37294 0.37629 0.37668 Alpha virt. eigenvalues -- 0.38056 0.46933 0.47460 0.47870 0.48634 Alpha virt. eigenvalues -- 0.49372 0.53334 0.53550 0.55608 0.57739 Alpha virt. eigenvalues -- 0.60684 0.60821 0.68675 0.69377 0.69684 Alpha virt. eigenvalues -- 0.72749 0.73651 0.74119 0.78063 0.79652 Alpha virt. eigenvalues -- 0.79680 0.83126 0.83881 0.92755 8.42394 Alpha virt. eigenvalues -- 8.43722 8.55916 11.11662 19.12327 19.36650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273280 -0.018958 0.196539 0.196539 -0.001332 -0.002852 2 Al -0.018958 11.273280 0.196539 0.196539 0.436123 0.433240 3 Cl 0.196539 0.196539 6.893259 -0.042547 -0.014234 -0.012033 4 Cl 0.196539 0.196539 -0.042547 6.893259 -0.014234 -0.012033 5 Br -0.001332 0.436123 -0.014234 -0.014234 6.746623 -0.013565 6 Cl -0.002852 0.433240 -0.012033 -0.012033 -0.013565 6.764039 7 Br 0.436123 -0.001332 -0.014234 -0.014234 -0.000003 -0.000002 8 Cl 0.433240 -0.002852 -0.012033 -0.012033 -0.000002 0.000000 7 8 1 Al 0.436123 0.433240 2 Al -0.001332 -0.002852 3 Cl -0.014234 -0.012033 4 Cl -0.014234 -0.012033 5 Br -0.000003 -0.000002 6 Cl -0.000002 0.000000 7 Br 6.746623 -0.013565 8 Cl -0.013565 6.764039 Mulliken charges: 1 1 Al 0.487421 2 Al 0.487421 3 Cl -0.191254 4 Cl -0.191254 5 Br -0.139375 6 Cl -0.156792 7 Br -0.139375 8 Cl -0.156792 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487421 2 Al 0.487421 3 Cl -0.191254 4 Cl -0.191254 5 Br -0.139375 6 Cl -0.156792 7 Br -0.139375 8 Cl -0.156792 APT charges: 1 1 Al 1.874499 2 Al 1.874499 3 Cl -0.774360 4 Cl -0.774360 5 Br -0.512391 6 Cl -0.587747 7 Br -0.512391 8 Cl -0.587747 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874499 2 Al 1.874499 3 Cl -0.774360 4 Cl -0.774360 5 Br -0.512391 6 Cl -0.587747 7 Br -0.512391 8 Cl -0.587747 Electronic spatial extent (au): = 1744.6228 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= -112.8692 YY= -113.3728 ZZ= -103.0939 XY= -2.2217 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0905 YY= -3.5942 ZZ= 6.6847 XY= -2.2217 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= -1345.3795 YYYY= -3111.9567 ZZZZ= -515.0787 XXXY= 126.2479 XXXZ= 0.0000 YYYX= 126.3117 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -769.4678 XXZZ= -313.3769 YYZZ= -567.9539 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 52.0606 N-N= 3.328013847405D+02 E-N=-1.992127083651D+03 KE= 5.147576200919D+02 Symmetry AG KE= 2.310491666500D+02 Symmetry BG KE= 2.623419475539D+01 Symmetry AU KE= 2.567481867945D+01 Symmetry BU KE= 2.317994400071D+02 Exact polarizability: 109.936 -9.676 109.002 0.000 0.000 66.924 Approx polarizability: 153.629 -12.433 124.054 0.000 0.000 89.553 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 --- -4.4638 0.0008 0.0010 0.0013 1.0721 2.7738 Low frequencies --- 18.8020 47.6324 71.2609 Diagonal vibrational polarizability: 60.0943427 115.2926281 46.3614072 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 BU AU AG Frequencies -- 18.8020 47.6324 71.2608 Red. masses -- 43.8527 46.9122 52.5842 Frc consts -- 0.0091 0.0627 0.1573 IR Inten -- 0.2863 0.0086 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 -0.16 0.21 -0.13 0.00 2 13 0.08 0.11 0.00 0.00 0.00 -0.16 -0.21 0.13 0.00 3 17 0.37 0.10 0.00 0.00 0.00 -0.17 0.00 0.00 0.08 4 17 0.37 0.10 0.00 0.00 0.00 -0.17 0.00 0.00 -0.08 5 35 -0.14 -0.29 0.00 0.00 0.00 0.37 -0.04 0.46 0.00 6 17 -0.11 0.47 0.00 0.00 0.00 -0.55 -0.32 0.35 0.00 7 35 -0.14 -0.29 0.00 0.00 0.00 0.37 0.04 -0.46 0.00 8 17 -0.11 0.47 0.00 0.00 0.00 -0.55 0.32 -0.35 0.00 4 5 6 AG BG AU Frequencies -- 101.5136 107.2065 113.7332 Red. masses -- 39.1264 36.4833 34.8009 Frc consts -- 0.2376 0.2471 0.2652 IR Inten -- 0.0000 0.0000 9.0331 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.12 0.00 0.00 0.32 2 13 0.29 0.06 0.00 0.00 0.00 -0.12 0.00 0.00 0.32 3 17 0.00 0.00 0.04 0.64 -0.09 0.00 0.00 0.00 0.46 4 17 0.00 0.00 -0.04 -0.64 0.09 0.00 0.00 0.00 0.46 5 35 0.21 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 6 17 0.01 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 35 -0.21 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 17 -0.01 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 8 9 BU BG BU Frequencies -- 118.6404 154.1340 157.9726 Red. masses -- 37.5946 30.8809 39.2821 Frc consts -- 0.3118 0.4323 0.5776 IR Inten -- 14.2431 0.0000 10.0126 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.30 0.00 0.00 0.00 0.54 -0.18 -0.04 0.00 2 13 -0.08 -0.30 0.00 0.00 0.00 -0.54 -0.18 -0.04 0.00 3 17 0.06 -0.32 0.00 -0.07 -0.34 0.00 0.56 -0.07 0.00 4 17 0.06 -0.32 0.00 0.07 0.34 0.00 0.56 -0.07 0.00 5 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 6 17 -0.41 0.29 0.00 0.00 0.00 0.27 -0.07 -0.29 0.00 7 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 8 17 -0.41 0.29 0.00 0.00 0.00 -0.27 -0.07 -0.29 0.00 10 11 12 AG BG BU Frequencies -- 188.1225 236.2481 270.3975 Red. masses -- 36.5197 31.4840 37.6022 Frc consts -- 0.7615 1.0353 1.6198 IR Inten -- 0.0000 0.0000 47.4347 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 -0.40 0.00 0.00 0.00 0.47 -0.16 -0.15 0.00 2 13 0.15 0.40 0.00 0.00 0.00 -0.47 -0.16 -0.15 0.00 3 17 0.00 0.00 0.28 0.00 0.53 0.00 0.05 0.52 0.00 4 17 0.00 0.00 -0.28 0.00 -0.53 0.00 0.05 0.52 0.00 5 35 -0.22 0.05 0.00 0.00 0.00 -0.02 0.17 -0.09 0.00 6 17 0.43 0.08 0.00 0.00 0.00 -0.05 -0.32 -0.20 0.00 7 35 0.22 -0.05 0.00 0.00 0.00 0.02 0.17 -0.09 0.00 8 17 -0.43 -0.08 0.00 0.00 0.00 0.05 -0.32 -0.20 0.00 13 14 15 AG AU BU Frequencies -- 295.8370 388.3011 414.7011 Red. masses -- 36.5395 29.3016 30.4917 Frc consts -- 1.8842 2.6030 3.0896 IR Inten -- 0.0000 153.8862 463.1291 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 -0.02 0.00 0.00 0.00 0.60 -0.19 0.61 0.00 2 13 -0.12 0.02 0.00 0.00 0.00 0.60 -0.19 0.61 0.00 3 17 0.00 0.00 0.64 0.00 0.00 -0.38 0.02 -0.18 0.00 4 17 0.00 0.00 -0.64 0.00 0.00 -0.38 0.02 -0.18 0.00 5 35 0.12 -0.07 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 6 17 -0.20 -0.14 0.00 0.00 0.00 -0.05 -0.16 -0.11 0.00 7 35 -0.12 0.07 0.00 0.00 0.00 -0.02 0.13 -0.08 0.00 8 17 0.20 0.14 0.00 0.00 0.00 -0.05 -0.16 -0.11 0.00 16 17 18 AG AG BU Frequencies -- 455.2549 571.4964 579.0469 Red. masses -- 29.7640 29.3841 29.3184 Frc consts -- 3.6346 5.6544 5.7919 IR Inten -- 0.0000 0.0000 319.4032 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.62 0.00 0.59 0.17 0.00 0.61 0.11 0.00 2 13 0.24 -0.62 0.00 -0.59 -0.17 0.00 0.61 0.11 0.00 3 17 0.00 0.00 0.17 0.00 0.00 0.02 -0.03 -0.01 0.00 4 17 0.00 0.00 -0.17 0.00 0.00 -0.02 -0.03 -0.01 0.00 5 35 -0.12 0.08 0.00 0.06 -0.03 0.00 -0.06 0.03 0.00 6 17 0.10 0.08 0.00 0.31 0.16 0.00 -0.30 -0.15 0.00 7 35 0.12 -0.08 0.00 -0.06 0.03 0.00 -0.06 0.03 0.00 8 17 -0.10 -0.08 0.00 -0.31 -0.16 0.00 -0.30 -0.15 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2921.224748138.124029746.32256 X -0.38829 0.92154 0.00000 Y 0.92154 0.38829 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02965 0.01064 0.00889 Rotational constants (GHZ): 0.61780 0.22176 0.18517 Zero-point vibrational energy 25661.7 (Joules/Mol) 6.13329 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.05 68.53 102.53 146.06 154.25 (Kelvin) 163.64 170.70 221.76 227.29 270.67 339.91 389.04 425.64 558.68 596.66 655.01 822.25 833.12 Zero-point correction= 0.009774 (Hartree/Particle) Thermal correction to Energy= 0.022460 Thermal correction to Enthalpy= 0.023404 Thermal correction to Gibbs Free Energy= -0.033965 Sum of electronic and zero-point Energies= -571.428145 Sum of electronic and thermal Energies= -571.415459 Sum of electronic and thermal Enthalpies= -571.414515 Sum of electronic and thermal Free Energies= -571.471884 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.094 36.952 120.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.427 Vibrational 12.316 30.990 44.850 Vibration 1 0.593 1.986 6.757 Vibration 2 0.595 1.978 4.913 Vibration 3 0.598 1.968 4.118 Vibration 4 0.604 1.948 3.425 Vibration 5 0.606 1.943 3.319 Vibration 6 0.607 1.938 3.204 Vibration 7 0.609 1.934 3.122 Vibration 8 0.620 1.898 2.621 Vibration 9 0.621 1.894 2.574 Vibration 10 0.633 1.856 2.246 Vibration 11 0.655 1.785 1.831 Vibration 12 0.674 1.728 1.594 Vibration 13 0.690 1.681 1.440 Vibration 14 0.756 1.495 1.007 Vibration 15 0.778 1.438 0.910 Vibration 16 0.814 1.349 0.780 Vibration 17 0.928 1.093 0.501 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.419714D+16 15.622954 35.973180 Total V=0 0.131427D+21 20.118683 46.324980 Vib (Bot) 0.594298D+01 0.774004 1.782211 Vib (Bot) 1 0.110177D+02 1.042089 2.399499 Vib (Bot) 2 0.434094D+01 0.637583 1.468090 Vib (Bot) 3 0.289370D+01 0.461453 1.062536 Vib (Bot) 4 0.202108D+01 0.305584 0.703633 Vib (Bot) 5 0.191156D+01 0.281388 0.647920 Vib (Bot) 6 0.179936D+01 0.255118 0.587430 Vib (Bot) 7 0.172304D+01 0.236294 0.544087 Vib (Bot) 8 0.131395D+01 0.118578 0.273036 Vib (Bot) 9 0.128054D+01 0.107395 0.247285 Vib (Bot) 10 0.106461D+01 0.027189 0.062605 Vib (Bot) 11 0.831388D+00 -0.080196 -0.184659 Vib (Bot) 12 0.714586D+00 -0.145945 -0.336051 Vib (Bot) 13 0.644341D+00 -0.190884 -0.439527 Vib (Bot) 14 0.462912D+00 -0.334502 -0.770219 Vib (Bot) 15 0.425120D+00 -0.371488 -0.855383 Vib (Bot) 16 0.375073D+00 -0.425884 -0.980634 Vib (Bot) 17 0.268904D+00 -0.570402 -1.313400 Vib (Bot) 18 0.263411D+00 -0.579365 -1.334038 Vib (V=0) 0.186095D+06 5.269734 12.134011 Vib (V=0) 1 0.115290D+02 1.061792 2.444865 Vib (V=0) 2 0.486964D+01 0.687497 1.583019 Vib (V=0) 3 0.343658D+01 0.536126 1.234476 Vib (V=0) 4 0.258201D+01 0.411958 0.948569 Vib (V=0) 5 0.247587D+01 0.393728 0.906592 Vib (V=0) 6 0.236754D+01 0.374297 0.861850 Vib (V=0) 7 0.229412D+01 0.360615 0.830347 Vib (V=0) 8 0.190587D+01 0.280092 0.644936 Vib (V=0) 9 0.187470D+01 0.272931 0.628447 Vib (V=0) 10 0.167617D+01 0.224319 0.516514 Vib (V=0) 11 0.147016D+01 0.167364 0.385370 Vib (V=0) 12 0.137214D+01 0.137399 0.316374 Vib (V=0) 13 0.131558D+01 0.119118 0.274280 Vib (V=0) 14 0.118139D+01 0.072392 0.166689 Vib (V=0) 15 0.115630D+01 0.063070 0.145224 Vib (V=0) 16 0.112504D+01 0.051169 0.117822 Vib (V=0) 17 0.106772D+01 0.028459 0.065528 Vib (V=0) 18 0.106514D+01 0.027408 0.063108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.272447D+07 6.435281 14.817783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000129123 0.000198097 0.000000000 2 13 0.000129123 -0.000198097 0.000000000 3 17 0.000000000 0.000000000 0.000005360 4 17 0.000000000 0.000000000 -0.000005360 5 35 -0.000013127 -0.000015546 0.000000000 6 17 -0.000047986 0.000209861 0.000000000 7 35 0.000013127 0.000015546 0.000000000 8 17 0.000047986 -0.000209861 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209861 RMS 0.000092512 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 --- 0.00065 0.00458 0.01060 0.01599 0.01668 Eigenvalues --- 0.01817 0.02212 0.02826 0.03806 0.05225 Eigenvalues --- 0.06816 0.10827 0.12668 0.16739 0.22830 Eigenvalues --- 0.26689 0.37683 0.38455 Angle between quadratic step and forces= 56.85 degrees. ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.81D-15 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000004 0.000000 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.93991 -0.00013 0.00000 -0.00110 -0.00111 -2.94102 Y1 1.15208 0.00020 0.00000 -0.00022 -0.00024 1.15184 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 2.93991 0.00013 0.00000 0.00110 0.00111 2.94102 Y2 -1.15208 -0.00020 0.00000 0.00022 0.00024 -1.15184 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.06384 0.00001 0.00000 -0.00031 -0.00031 3.06353 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.06384 -0.00001 0.00000 0.00031 0.00031 -3.06353 X5 6.27413 -0.00001 0.00000 0.00112 0.00111 6.27524 Y5 1.53647 -0.00002 0.00000 -0.00009 -0.00004 1.53642 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.37933 -0.00005 0.00000 -0.00090 -0.00086 3.37847 Y6 -5.10663 0.00021 0.00000 0.00127 0.00129 -5.10534 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -6.27413 0.00001 0.00000 -0.00112 -0.00111 -6.27524 Y7 -1.53647 0.00002 0.00000 0.00009 0.00004 -1.53642 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.37933 0.00005 0.00000 0.00090 0.00086 -3.37847 Y8 5.10663 -0.00021 0.00000 -0.00127 -0.00129 5.10534 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000647 0.001200 YES Predicted change in Energy=-3.923657D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-026|Freq|RB3LYP|Gen|Al2Br2Cl4|MOF17|03- May-2019|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Ti tle Card Required||0,1|Al,-1.55573088,0.60965594,0.|Al,1.55573088,-0.6 0965594,0.|Cl,0.,0.,1.62131403|Cl,0.,0.,-1.62131403|Br,3.32012591,0.81 306353,0.|Cl,1.78826377,-2.70231152,0.|Br,-3.32012591,-0.81306353,0.|C l,-1.78826377,2.70231152,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-5 71.4379187|RMSD=4.679e-009|RMSF=9.251e-005|ZeroPoint=0.009774|Thermal= 0.0224595|Dipole=0.,0.,0.|DipoleDeriv=2.3658113,-0.0333887,0.,-0.08268 41,1.9319652,0.,0.,0.,1.3257191,2.3658113,-0.0333887,0.,-0.0826841,1.9 319652,0.,0.,0.,1.3257191,-1.1576339,0.2133848,0.,0.2554436,-0.4648345 ,0.,0.,0.,-0.7006131,-1.1576339,0.2133848,0.,0.2554436,-0.4648345,0.,0 .,0.,-0.7006131,-0.7352366,-0.2176038,0.,-0.2997175,-0.5210217,0.,0.,0 .,-0.280915,-0.4729408,0.0376078,0.,0.126958,-0.9461089,0.,0.,0.,-0.34 4191,-0.7352366,-0.2176038,0.,-0.2997175,-0.5210217,0.,0.,0.,-0.280915 ,-0.4729408,0.0376078,0.,0.126958,-0.9461089,0.,0.,0.,-0.344191|Polar= 115.7007488,7.4170254,103.2371725,0.,0.,66.9237052|PG=C02H [C2(Cl1.Cl1 ),SGH(Al2Br2Cl2)]|NImag=0||0.15587635,0.02650594,0.23565465,0.,0.,0.06 879137,-0.01921563,0.00991542,0.,0.15587635,0.00991542,0.00274569,0.,0 .02650594,0.23565465,0.,0.,0.03445383,0.,0.,0.06879137,-0.02465514,0.0 0581392,-0.00975228,-0.02465514,0.00581392,0.00975228,0.05597744,0.005 51711,-0.01218903,0.00359148,0.00551711,-0.01218903,-0.00359148,-0.015 74513,0.02258900,-0.02082794,0.00826143,-0.03921587,0.02082794,-0.0082 6143,-0.03921587,0.,0.,0.09508983,-0.02465514,0.00581392,0.00975228,-0 .02465514,0.00581392,-0.00975228,0.00764439,-0.00138970,0.,0.05597744, 0.00551711,-0.01218903,-0.00359148,0.00551711,-0.01218903,0.00359148,- 0.00138970,0.00458659,0.,-0.01574513,0.02258900,0.02082794,-0.00826143 ,-0.03921587,-0.02082794,0.00826143,-0.03921587,0.,0.,-0.02051546,0.,0 .,0.09508983,0.00325982,-0.00170921,0.,-0.08020147,-0.05961659,0.,-0.0 0602886,-0.00139169,0.00173477,-0.00602886,-0.00139169,-0.00173477,0.0 8942199,0.00074317,-0.00162324,0.,-0.05821570,-0.05783230,0.,-0.001038 28,0.00168002,-0.00030590,-0.00103828,0.00168002,0.00030590,0.06456212 ,0.06021572,0.,0.,-0.00378049,0.,0.,-0.00781003,0.00528669,0.00057449, 0.00088557,-0.00528669,-0.00057449,0.00088557,0.,0.,0.00641389,0.00156 379,-0.00140211,0.,-0.01197258,0.01467871,0.,-0.00112691,0.00444200,0. 00159756,-0.00112691,0.00444200,-0.00159756,0.00075801,-0.00487963,0., 0.01243664,-0.00385191,-0.00001295,0.,0.01386887,-0.15455379,0.,0.0037 9177,-0.00307878,-0.00095704,0.00379177,-0.00307878,0.00095704,-0.0011 8031,-0.00494742,0.,-0.01795493,0.16546065,0.,0.,-0.00428430,0.,0.,-0. 00893864,0.00370545,-0.00444112,0.00104311,-0.00370545,0.00444112,0.00 104311,0.,0.,0.00247119,0.,0.,0.00761500,-0.08020147,-0.05961659,0.,0. 00325982,-0.00170921,0.,-0.00602886,-0.00139169,-0.00173477,-0.0060288 6,-0.00139169,0.00173477,-0.00080291,-0.00019943,0.,-0.00037771,0.0009 2681,0.,0.08942199,-0.05821570,-0.05783230,0.,0.00074317,-0.00162324,0 .,-0.00103828,0.00168002,0.00030590,-0.00103828,0.00168002,-0.00030590 ,-0.00019943,0.00014408,0.,0.00006602,0.00068312,0.,0.06456212,0.06021 572,0.,0.,-0.00781003,0.,0.,-0.00378049,-0.00528669,-0.00057449,0.0008 8557,0.00528669,0.00057449,0.00088557,0.,0.,0.00048144,0.,0.,0.0004528 6,0.,0.,0.00641389,-0.01197258,0.01467871,0.,0.00156379,-0.00140211,0. ,-0.00112691,0.00444200,-0.00159756,-0.00112691,0.00444200,0.00159756, -0.00037771,0.00006602,0.,-0.00015433,0.00060794,0.,0.00075801,-0.0048 7963,0.,0.01243664,0.01386887,-0.15455379,0.,-0.00385191,-0.00001295,0 .,0.00379177,-0.00307878,0.00095704,0.00379177,-0.00307878,-0.00095704 ,0.00092681,0.00068312,0.,0.00060794,-0.00047205,0.,-0.00118031,-0.004 94742,0.,-0.01795493,0.16546065,0.,0.,-0.00893864,0.,0.,-0.00428430,-0 .00370545,0.00444112,0.00104311,0.00370545,-0.00444112,0.00104311,0.,0 .,0.00045286,0.,0.,0.00059767,0.,0.,0.00247119,0.,0.,0.00761500||0.000 12912,-0.00019810,0.,-0.00012912,0.00019810,0.,0.,0.,-0.00000536,0.,0. ,0.00000536,0.00001313,0.00001555,0.,0.00004799,-0.00020986,0.,-0.0000 1313,-0.00001555,0.,-0.00004799,0.00020986,0.|||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 16:31:44 2019.