Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86382/Gau-1201.inp" -scrdir="/home/scan-user-1/run/86382/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1202. 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: ES64L-G09RevD.01 24-Apr-2013 25-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341797.cx1b/rwf ------------------------------------------------------------- # freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- A2Cl4Br2_2_Gen_Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -2.97628 -0.96241 -0.91926 Br -0.14205 -0.08305 1.643 Cl -2.79495 2.43889 0.79825 Cl 2.57303 2.36346 0.76118 Cl 2.5236 -0.90351 -0.87803 Al 1.52986 0.71981 -0.00753 Al -1.81889 0.76099 0.01251 Cl -0.14187 1.44742 -1.41018 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 35 0 -2.976278 -0.962412 -0.919256 2 35 0 -0.142049 -0.083053 1.643004 3 17 0 -2.794954 2.438887 0.798249 4 17 0 2.573032 2.363457 0.761184 5 17 0 2.523598 -0.903506 -0.878026 6 13 0 1.529858 0.719809 -0.007533 7 13 0 -1.818887 0.760985 0.012511 8 17 0 -0.141873 1.447417 -1.410180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.920625 0.000000 3 Cl 3.814648 3.756554 0.000000 4 Cl 6.684319 3.759612 5.368644 0.000000 5 Cl 5.500346 3.759576 6.501422 3.655475 0.000000 6 Al 4.895546 2.482767 4.723189 2.093016 2.092947 7 Al 2.275487 2.486502 2.094146 4.734700 4.735057 8 Cl 3.752617 3.415300 3.591519 3.595088 3.593712 6 7 8 6 Al 0.000000 7 Al 3.349058 0.000000 8 Cl 2.300330 2.303826 0.000000 Symmetry turned off by external request. Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 0.5551326 0.2690579 0.2380835 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 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 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 7 0 S 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 0.2518010000D+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 **** 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8188121049 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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 off. 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= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230191. 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) = -2352.41110039 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 canonical form, NReq=31161980. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.13D+01 2.74D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.00D+01 6.44D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.29D-01 5.92D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.15D-03 1.21D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.18D-06 4.41D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.11D-08 1.51D-05. 3 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.69D-11 6.79D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 2.41D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 148 with 27 vectors. Isotropic polarizability for W= 0.000000 106.05 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. ********************************************************************** Alpha occ. eigenvalues -- -101.59196-101.53755-101.53702-101.53694 -56.16143 Alpha occ. eigenvalues -- -56.16101 -9.52764 -9.47132 -9.47078 -9.47072 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23096 -7.23042 Alpha occ. eigenvalues -- -7.23035 -7.22627 -7.22606 -7.22574 -7.22567 Alpha occ. eigenvalues -- -7.22553 -7.22546 -4.25045 -4.24898 -2.80438 Alpha occ. eigenvalues -- -2.80363 -2.80316 -2.80226 -2.80178 -2.80022 Alpha occ. eigenvalues -- -0.90106 -0.84310 -0.83843 -0.83115 -0.82850 Alpha occ. eigenvalues -- -0.77983 -0.50593 -0.49652 -0.44593 -0.43212 Alpha occ. eigenvalues -- -0.42671 -0.40574 -0.39823 -0.39189 -0.38530 Alpha occ. eigenvalues -- -0.36601 -0.35882 -0.35617 -0.35056 -0.34867 Alpha occ. eigenvalues -- -0.34399 -0.33874 -0.32229 -0.31894 Alpha virt. eigenvalues -- -0.06713 -0.05427 -0.03104 0.01301 0.01858 Alpha virt. eigenvalues -- 0.02907 0.02982 0.04921 0.08647 0.11699 Alpha virt. eigenvalues -- 0.13430 0.14708 0.15643 0.17588 0.18225 Alpha virt. eigenvalues -- 0.20593 0.29670 0.32486 0.33234 0.33578 Alpha virt. eigenvalues -- 0.33711 0.34490 0.36728 0.39382 0.39704 Alpha virt. eigenvalues -- 0.43018 0.43560 0.44034 0.46705 0.47135 Alpha virt. eigenvalues -- 0.49448 0.50933 0.51697 0.53551 0.53895 Alpha virt. eigenvalues -- 0.56054 0.57065 0.58873 0.59657 0.60950 Alpha virt. eigenvalues -- 0.61459 0.62796 0.64018 0.64564 0.65282 Alpha virt. eigenvalues -- 0.66660 0.68805 0.74487 0.81033 0.82821 Alpha virt. eigenvalues -- 0.83898 0.85062 0.85185 0.85421 0.85523 Alpha virt. eigenvalues -- 0.85965 0.87236 0.91801 0.92496 0.93950 Alpha virt. eigenvalues -- 0.96244 0.97555 1.00948 1.05257 1.09479 Alpha virt. eigenvalues -- 1.23096 1.24792 1.27611 19.27177 19.58380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.761559 -0.017951 -0.017148 -0.000002 0.000020 -0.002382 2 Br -0.017951 6.803224 -0.017890 -0.017778 -0.017859 0.220131 3 Cl -0.017148 -0.017890 16.829325 0.000043 -0.000002 -0.004822 4 Cl -0.000002 -0.017778 0.000043 16.823105 -0.017353 0.418392 5 Cl 0.000020 -0.017859 -0.000002 -0.017353 16.823028 0.417751 6 Al -0.002382 0.220131 -0.004822 0.418392 0.417751 11.287422 7 Al 0.443775 0.216862 0.413506 -0.004087 -0.004023 -0.041174 8 Cl -0.018343 -0.048886 -0.018499 -0.018305 -0.018456 0.196831 7 8 1 Br 0.443775 -0.018343 2 Br 0.216862 -0.048886 3 Cl 0.413506 -0.018499 4 Cl -0.004087 -0.018305 5 Cl -0.004023 -0.018456 6 Al -0.041174 0.196831 7 Al 11.308335 0.191184 8 Cl 0.191184 16.896928 Mulliken charges: 1 1 Br -0.149529 2 Br -0.119853 3 Cl -0.184514 4 Cl -0.184014 5 Cl -0.183107 6 Al 0.507851 7 Al 0.475621 8 Cl -0.162454 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.149529 2 Br -0.119853 3 Cl -0.184514 4 Cl -0.184014 5 Cl -0.183107 6 Al 0.507851 7 Al 0.475621 8 Cl -0.162454 APT charges: 1 1 Br -0.524684 2 Br -0.673144 3 Cl -0.589826 4 Cl -0.582230 5 Cl -0.578862 6 Al 1.845568 7 Al 1.824514 8 Cl -0.721336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.524684 2 Br -0.673144 3 Cl -0.589826 4 Cl -0.582230 5 Cl -0.578862 6 Al 1.845568 7 Al 1.824514 8 Cl -0.721336 Electronic spatial extent (au): = 3277.7911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0836 Y= 0.0973 Z= 0.0021 Tot= 0.1283 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3035 YY= -112.0731 ZZ= -105.7281 XY= -0.1776 XZ= -0.1275 YZ= -4.3539 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9353 YY= -0.7049 ZZ= 5.6402 XY= -0.1776 XZ= -0.1275 YZ= -4.3539 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 79.7446 YYY= -222.6300 ZZZ= -6.3899 XYY= 25.3461 XXY= -77.4004 XXZ= -0.0018 XZZ= 24.6675 YZZ= -69.0661 YYZ= -8.6527 XYZ= 0.5206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3072.6455 YYYY= -1422.5864 ZZZZ= -758.3618 XXXY= 4.2732 XXXZ= -28.6856 YYYX= 4.9548 YYYZ= -135.0046 ZZZX= -27.5744 ZZZY= -138.5404 XXYY= -756.9858 XXZZ= -613.8458 YYZZ= -357.0977 XXYZ= -62.7446 YYXZ= -6.4877 ZZXY= 0.8056 N-N= 7.908188121049D+02 E-N=-7.165694148807D+03 KE= 2.329887528147D+03 Exact polarizability: 121.522 4.149 106.246 2.496 11.258 90.379 Approx polarizability: 149.104 6.263 152.293 3.766 15.580 130.572 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6216 -2.0558 -0.0006 0.0007 0.0029 3.2124 Low frequencies --- 17.3982 55.7388 80.0202 Diagonal vibrational polarizability: 101.0088430 63.6644385 49.6470611 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 A A A Frequencies -- 17.3860 55.7384 80.0202 Red. masses -- 42.7281 41.0056 42.8310 Frc consts -- 0.0076 0.0751 0.1616 IR Inten -- 0.3932 0.0380 0.1266 Atom AN X Y Z X Y Z X Y Z 1 35 0.30 -0.11 -0.10 0.03 -0.15 0.31 0.40 -0.02 0.02 2 35 -0.03 0.23 0.12 -0.07 -0.05 -0.11 -0.11 -0.15 0.02 3 17 -0.36 -0.13 0.03 0.00 0.25 -0.46 0.40 0.32 0.13 4 17 0.37 -0.27 -0.09 0.03 -0.25 0.51 -0.51 0.12 -0.08 5 17 -0.47 -0.21 -0.18 -0.01 0.22 -0.41 -0.33 -0.14 -0.02 6 13 -0.05 -0.04 -0.02 0.00 0.01 0.00 -0.23 -0.06 -0.05 7 13 -0.05 0.05 0.04 0.01 0.09 -0.10 0.06 0.16 0.06 8 17 -0.05 0.33 0.17 0.07 0.15 -0.01 -0.09 0.02 -0.12 4 5 6 A A A Frequencies -- 92.0359 106.7796 109.4665 Red. masses -- 45.0780 36.5831 43.2814 Frc consts -- 0.2250 0.2458 0.3056 IR Inten -- 0.5467 0.0151 5.1782 Atom AN X Y Z X Y Z X Y Z 1 35 -0.05 0.01 -0.20 0.20 0.17 0.07 0.01 -0.13 0.09 2 35 0.07 0.30 0.31 -0.05 0.03 -0.02 -0.11 0.28 -0.30 3 17 0.25 -0.06 0.07 -0.51 0.05 0.09 0.16 -0.18 0.56 4 17 -0.20 -0.14 0.29 -0.23 -0.22 -0.05 0.01 -0.19 0.33 5 17 -0.05 0.16 -0.47 0.50 -0.06 -0.11 0.05 -0.12 0.24 6 13 -0.04 -0.08 -0.02 0.02 -0.32 -0.16 -0.01 0.05 -0.13 7 13 0.04 -0.17 0.05 -0.08 0.27 0.15 -0.02 0.09 -0.26 8 17 -0.05 -0.47 -0.16 -0.05 -0.20 -0.05 0.03 0.04 -0.34 7 8 9 A A A Frequencies -- 121.1013 148.7203 154.2444 Red. masses -- 41.5051 35.4048 36.7722 Frc consts -- 0.3586 0.4614 0.5155 IR Inten -- 7.5266 5.1000 6.2767 Atom AN X Y Z X Y Z X Y Z 1 35 -0.06 0.16 0.07 0.01 -0.07 -0.13 0.13 0.13 0.05 2 35 0.35 0.02 -0.06 0.24 0.02 -0.07 -0.02 -0.14 -0.09 3 17 -0.28 -0.25 -0.18 0.05 0.31 -0.12 -0.23 0.00 0.04 4 17 -0.42 0.13 0.31 0.07 -0.22 0.20 0.37 0.10 0.12 5 17 -0.34 -0.36 0.07 0.08 -0.03 0.30 -0.34 0.19 0.07 6 13 0.09 0.01 -0.11 -0.14 0.17 -0.35 -0.02 0.32 0.12 7 13 0.23 -0.02 -0.02 -0.24 -0.12 0.39 0.00 0.10 0.09 8 17 0.14 0.08 -0.11 -0.46 0.02 0.04 -0.06 -0.58 -0.30 10 11 12 A A A Frequencies -- 185.7398 211.0465 257.0666 Red. masses -- 35.9602 33.2993 39.7201 Frc consts -- 0.7309 0.8739 1.5465 IR Inten -- 0.9207 20.9945 9.6863 Atom AN X Y Z X Y Z X Y Z 1 35 -0.03 -0.15 -0.09 -0.04 -0.07 -0.03 -0.11 -0.18 -0.08 2 35 0.06 0.08 -0.21 0.29 -0.05 0.07 0.00 -0.16 0.29 3 17 -0.07 0.33 0.15 -0.08 0.14 0.08 -0.21 0.30 0.20 4 17 -0.04 0.30 0.09 -0.02 -0.16 -0.07 0.07 0.14 0.10 5 17 -0.09 -0.23 -0.18 -0.03 0.16 0.09 0.06 -0.16 -0.05 6 13 0.38 -0.11 0.24 -0.26 -0.23 0.47 0.19 0.19 -0.37 7 13 -0.34 0.13 0.04 -0.14 0.35 -0.53 -0.17 0.21 0.00 8 17 0.10 -0.26 0.40 -0.15 0.04 -0.13 0.31 0.17 -0.44 13 14 15 A A A Frequencies -- 288.6938 384.5306 423.4694 Red. masses -- 34.0419 29.9423 30.3960 Frc consts -- 1.6716 2.6085 3.2115 IR Inten -- 48.6730 153.0750 274.2370 Atom AN X Y Z X Y Z X Y Z 1 35 0.04 0.06 0.03 0.04 0.05 0.05 -0.11 -0.15 -0.08 2 35 -0.08 -0.05 0.10 0.01 -0.04 0.09 -0.04 0.00 -0.01 3 17 0.08 -0.11 -0.06 0.06 -0.10 0.01 -0.13 0.15 0.08 4 17 0.15 0.27 0.17 -0.04 -0.07 0.02 -0.07 -0.12 -0.04 5 17 0.15 -0.30 -0.12 -0.03 0.03 0.07 -0.07 0.11 0.07 6 13 0.39 -0.04 0.06 -0.04 0.27 -0.53 0.16 0.05 -0.11 7 13 0.06 0.07 -0.30 -0.19 0.17 -0.55 0.81 0.33 0.03 8 17 -0.65 0.07 -0.10 0.05 -0.21 0.43 -0.15 -0.10 0.17 16 17 18 A A A Frequencies -- 492.8048 574.2988 614.0508 Red. masses -- 29.9212 29.4080 29.1092 Frc consts -- 4.2813 5.7147 6.4668 IR Inten -- 107.0173 121.5047 197.3945 Atom AN X Y Z X Y Z X Y Z 1 35 0.03 0.04 0.02 0.04 0.07 0.04 0.00 0.01 0.00 2 35 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 3 17 0.02 0.00 0.00 -0.23 0.40 0.19 -0.02 0.04 0.02 4 17 -0.22 -0.31 -0.15 -0.01 -0.02 -0.01 0.18 0.29 0.13 5 17 -0.21 0.30 0.16 0.03 -0.05 -0.02 -0.17 0.28 0.15 6 13 0.77 -0.02 0.02 -0.05 0.08 0.04 -0.01 -0.76 -0.38 7 13 -0.22 -0.13 -0.02 0.22 -0.74 -0.37 0.02 -0.08 -0.04 8 17 -0.05 0.06 -0.11 -0.01 0.00 0.02 0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 Atom 6 has atomic number 13 and mass 26.98154 Atom 7 has atomic number 13 and mass 26.98154 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 -- 3251.009016707.632267580.28548 X 0.97142 -0.23667 -0.01830 Y 0.19384 0.83540 -0.51434 Z 0.13702 0.49609 0.85739 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02664 0.01291 0.01143 Rotational constants (GHZ): 0.55513 0.26906 0.23808 Zero-point vibrational energy 25822.6 (Joules/Mol) 6.17174 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.01 80.19 115.13 132.42 153.63 (Kelvin) 157.50 174.24 213.98 221.92 267.24 303.65 369.86 415.37 553.25 609.28 709.04 826.29 883.48 Zero-point correction= 0.009835 (Hartree/Particle) Thermal correction to Energy= 0.022541 Thermal correction to Enthalpy= 0.023485 Thermal correction to Gibbs Free Energy= -0.034443 Sum of electronic and zero-point Energies= -2352.401265 Sum of electronic and thermal Energies= -2352.388559 Sum of electronic and thermal Enthalpies= -2352.387615 Sum of electronic and thermal Free Energies= -2352.445543 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.145 36.866 121.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.469 Vibrational 12.367 30.904 44.985 Vibration 1 0.593 1.986 6.912 Vibration 2 0.596 1.975 4.603 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.616 Vibration 5 0.606 1.944 3.327 Vibration 6 0.606 1.942 3.278 Vibration 7 0.609 1.932 3.083 Vibration 8 0.618 1.904 2.689 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.035 Vibration 12 0.667 1.751 1.682 Vibration 13 0.685 1.695 1.482 Vibration 14 0.753 1.503 1.021 Vibration 15 0.786 1.419 0.880 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.696107D+16 15.842676 36.479110 Total V=0 0.232587D+21 20.366586 46.895798 Vib (Bot) 0.583479D+01 0.766025 1.763839 Vib (Bot) 1 0.119156D+02 1.076115 2.477846 Vib (Bot) 2 0.370663D+01 0.568979 1.310123 Vib (Bot) 3 0.257364D+01 0.410547 0.945320 Vib (Bot) 4 0.223316D+01 0.348921 0.803420 Vib (Bot) 5 0.191937D+01 0.283159 0.651998 Vib (Bot) 6 0.187121D+01 0.272123 0.626586 Vib (Bot) 7 0.168706D+01 0.227130 0.522987 Vib (Bot) 8 0.136393D+01 0.134791 0.310368 Vib (Bot) 9 0.131296D+01 0.118253 0.272287 Vib (Bot) 10 0.107918D+01 0.033095 0.076205 Vib (Bot) 11 0.940706D+00 -0.026546 -0.061124 Vib (Bot) 12 0.756655D+00 -0.121102 -0.278848 Vib (Bot) 13 0.662880D+00 -0.178565 -0.411161 Vib (Bot) 14 0.468703D+00 -0.329102 -0.757785 Vib (Bot) 15 0.413543D+00 -0.383479 -0.882994 Vib (Bot) 16 0.335629D+00 -0.474140 -1.091748 Vib (Bot) 17 0.266849D+00 -0.573734 -1.321071 Vib (Bot) 18 0.239651D+00 -0.620420 -1.428570 Vib (V=0) 0.194956D+06 5.289935 12.180527 Vib (V=0) 1 0.124261D+02 1.094333 2.519796 Vib (V=0) 2 0.424020D+01 0.627387 1.444611 Vib (V=0) 3 0.312176D+01 0.494399 1.138396 Vib (V=0) 4 0.278845D+01 0.445364 1.025488 Vib (V=0) 5 0.248343D+01 0.395052 0.909640 Vib (V=0) 6 0.243686D+01 0.386831 0.890711 Vib (V=0) 7 0.225959D+01 0.354030 0.815185 Vib (V=0) 8 0.195269D+01 0.290632 0.669206 Vib (V=0) 9 0.190495D+01 0.279883 0.644454 Vib (V=0) 10 0.168939D+01 0.227729 0.524365 Vib (V=0) 11 0.156533D+01 0.194606 0.448097 Vib (V=0) 12 0.140693D+01 0.148273 0.341412 Vib (V=0) 13 0.133031D+01 0.123952 0.285410 Vib (V=0) 14 0.118533D+01 0.073841 0.170025 Vib (V=0) 15 0.114886D+01 0.060267 0.138769 Vib (V=0) 16 0.110220D+01 0.042261 0.097310 Vib (V=0) 17 0.106675D+01 0.028064 0.064619 Vib (V=0) 18 0.105447D+01 0.023033 0.053035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460238D+07 6.662983 15.342085 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000040832 0.000000692 -0.000015461 2 35 -0.000003121 0.000011284 -0.000048971 3 17 -0.000071291 0.000023187 -0.000000231 4 17 -0.000023404 0.000035036 0.000003639 5 17 -0.000018520 -0.000013360 -0.000024256 6 13 0.000040172 -0.000068789 0.000101784 7 13 0.000168840 -0.000024553 0.000056214 8 17 -0.000051844 0.000036503 -0.000072719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168840 RMS 0.000054484 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 --- 0.00052 0.00496 0.01060 0.01613 0.01625 Eigenvalues --- 0.01983 0.02356 0.02945 0.03578 0.05000 Eigenvalues --- 0.07029 0.11175 0.12338 0.17655 0.23708 Eigenvalues --- 0.28354 0.38214 0.42105 Angle between quadratic step and forces= 50.25 degrees. Linear search not attempted -- first point. TrRot= -0.000031 -0.000040 -0.000043 0.000012 -0.000013 0.000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.62435 -0.00004 0.00000 -0.00059 -0.00056 -5.62491 Y1 -1.81870 0.00000 0.00000 0.00173 0.00156 -1.81713 Z1 -1.73714 -0.00002 0.00000 0.00061 0.00049 -1.73666 X2 -0.26843 0.00000 0.00000 0.00094 0.00087 -0.26756 Y2 -0.15695 0.00001 0.00000 -0.00053 -0.00058 -0.15753 Z2 3.10483 -0.00005 0.00000 -0.00003 -0.00007 3.10475 X3 -5.28170 -0.00007 0.00000 -0.00124 -0.00139 -5.28309 Y3 4.60883 0.00002 0.00000 -0.00066 -0.00083 4.60800 Z3 1.50847 0.00000 0.00000 -0.00036 -0.00047 1.50800 X4 4.86233 -0.00002 0.00000 -0.00160 -0.00176 4.86057 Y4 4.46629 0.00004 0.00000 0.00113 0.00120 4.46749 Z4 1.43843 0.00000 0.00000 -0.00005 -0.00003 1.43840 X5 4.76891 -0.00002 0.00000 -0.00062 -0.00058 4.76832 Y5 -1.70738 -0.00001 0.00000 -0.00097 -0.00090 -1.70828 Z5 -1.65923 -0.00002 0.00000 -0.00066 -0.00064 -1.65987 X6 2.89101 0.00004 0.00000 0.00087 0.00081 2.89182 Y6 1.36024 -0.00007 0.00000 -0.00098 -0.00095 1.35929 Z6 -0.01424 0.00010 0.00000 0.00098 0.00098 -0.01326 X7 -3.43720 0.00017 0.00000 0.00216 0.00209 -3.43511 Y7 1.43805 -0.00002 0.00000 0.00052 0.00040 1.43845 Z7 0.02364 0.00006 0.00000 0.00035 0.00026 0.02390 X8 -0.26810 -0.00005 0.00000 0.00058 0.00053 -0.26758 Y8 2.73522 0.00004 0.00000 0.00014 0.00009 2.73532 Z8 -2.66485 -0.00007 0.00000 -0.00046 -0.00051 -2.66536 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-3.910809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Jan-2014 \0\\# freq b3lyp/gen nosymm geom=connectivity gfinput pseudo=read\\A2C l4Br2_2_Gen_Freq\\0,1\Br,-2.976278,-0.962412,-0.919256\Br,-0.142049,-0 .083053,1.643004\Cl,-2.794954,2.438887,0.798249\Cl,2.573032,2.363457,0 .761184\Cl,2.523598,-0.903506,-0.878026\Al,1.529858,0.719809,-0.007533 \Al,-1.818887,0.760985,0.012511\Cl,-0.141873,1.447417,-1.41018\\Versio n=ES64L-G09RevD.01\HF=-2352.4111004\RMSD=8.485e-09\RMSF=5.448e-05\Zero Point=0.0098353\Thermal=0.022541\Dipole=0.0329014,0.0382672,0.0008205\ DipoleDeriv=-0.5577395,-0.1936953,-0.1232806,-0.2739448,-0.6188862,-0. 1874971,-0.1707387,-0.1815973,-0.397426,-1.0229147,-0.0132308,-0.02423 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 17:50:05 2014.