Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86756/Gau-5891.inp" -scrdir="/home/scan-user-1/run/86756/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5892. 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 28-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6383528.cx1b/rwf ------------------------------------------------------ # 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; ----------------------- Al2Cl4Br2 C2h Frequency ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.5016 -0.60625 -0.00068 Al 1.50621 0.6121 -0.00006 Cl -1.73624 -2.68697 0.00068 Br -3.29754 0.79005 0.00047 Cl -0.00167 0.0088 -1.62848 Cl -0.0019 0.0101 1.62623 Cl 1.75869 2.69049 -0.00011 Br 3.28666 -0.80312 0.00062 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 -1.501599 -0.606250 -0.000675 2 13 0 1.506211 0.612098 -0.000055 3 17 0 -1.736240 -2.686967 0.000681 4 35 0 -3.297540 0.790050 0.000467 5 17 0 -0.001670 0.008802 -1.628478 6 17 0 -0.001898 0.010104 1.626225 7 17 0 1.758689 2.690488 -0.000107 8 35 0 3.286657 -0.803115 0.000620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245195 0.000000 3 Cl 2.093906 4.625724 0.000000 4 Br 2.274876 4.807046 3.811470 0.000000 5 Cl 2.297350 2.299877 3.595840 3.758533 0.000000 6 Cl 2.296911 2.298168 3.595070 3.756682 3.254703 7 Cl 4.636589 2.093669 6.413388 5.401585 3.597485 8 Br 4.792301 2.274383 5.364550 6.774203 3.758492 6 7 8 6 Cl 0.000000 7 Cl 3.595703 0.000000 8 Br 3.757461 3.813128 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.501599 -0.606250 0.000675 2 13 0 -1.506211 0.612098 0.000055 3 17 0 1.736240 -2.686967 -0.000681 4 35 0 3.297540 0.790050 -0.000467 5 17 0 0.001670 0.008802 1.628478 6 17 0 0.001898 0.010104 -1.626225 7 17 0 -1.758689 2.690488 0.000107 8 35 0 -3.286657 -0.803115 -0.000620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238479 0.2263870 0.1891361 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9761566651 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629723 A.U. after 12 cycles NFock= 12 Conv=0.48D-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= 702 LenP2D= 4231. 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=31161987. 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= 9.62D+01 3.20D+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= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.20D-04. 24 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.38D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.96D-12 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 154 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59188-101.59180-101.53736-101.53704 -56.16361 Alpha occ. eigenvalues -- -56.16331 -9.52761 -9.52749 -9.47112 -9.47080 Alpha occ. eigenvalues -- -7.28560 -7.28549 -7.28472 -7.28461 -7.28128 Alpha occ. eigenvalues -- -7.28117 -7.23075 -7.23043 -7.22609 -7.22587 Alpha occ. eigenvalues -- -7.22576 -7.22555 -4.25144 -4.25116 -2.80544 Alpha occ. eigenvalues -- -2.80516 -2.80464 -2.80435 -2.80293 -2.80265 Alpha occ. eigenvalues -- -0.91069 -0.88778 -0.83728 -0.83551 -0.78034 Alpha occ. eigenvalues -- -0.77928 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41239 -0.40892 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34930 -0.34823 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32037 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01407 0.01970 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05057 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16956 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43377 0.44134 0.47425 0.47872 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53266 0.53317 0.53585 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55378 0.58853 0.61790 Alpha virt. eigenvalues -- 0.61942 0.63475 0.63955 0.64568 0.64678 Alpha virt. eigenvalues -- 0.67048 0.68885 0.74320 0.79832 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84456 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85657 0.86736 0.89814 0.95095 0.95470 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05160 1.06566 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25525 1.25849 19.29767 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291239 -0.044012 0.419777 0.448463 0.199355 0.199325 2 Al -0.044012 11.290854 -0.004648 -0.001735 0.198767 0.199249 3 Cl 0.419777 -0.004648 16.823604 -0.017370 -0.018532 -0.018555 4 Br 0.448463 -0.001735 -0.017370 6.756685 -0.017973 -0.018044 5 Cl 0.199355 0.198767 -0.018532 -0.017973 16.884303 -0.050030 6 Cl 0.199325 0.199249 -0.018555 -0.018044 -0.050030 16.883086 7 Cl -0.004644 0.419916 -0.000003 0.000002 -0.018459 -0.018530 8 Br -0.001609 0.448285 0.000000 -0.000003 -0.017973 -0.018008 7 8 1 Al -0.004644 -0.001609 2 Al 0.419916 0.448285 3 Cl -0.000003 0.000000 4 Br 0.000002 -0.000003 5 Cl -0.018459 -0.017973 6 Cl -0.018530 -0.018008 7 Cl 16.822752 -0.017288 8 Br -0.017288 6.756029 Mulliken charges: 1 1 Al 0.492106 2 Al 0.493324 3 Cl -0.184274 4 Br -0.150025 5 Cl -0.159457 6 Cl -0.158492 7 Cl -0.183747 8 Br -0.149435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492106 2 Al 0.493324 3 Cl -0.184274 4 Br -0.150025 5 Cl -0.159457 6 Cl -0.158492 7 Cl -0.183747 8 Br -0.149435 APT charges: 1 1 Al 1.822240 2 Al 1.822860 3 Cl -0.580762 4 Br -0.519838 5 Cl -0.722432 6 Cl -0.722170 7 Cl -0.580731 8 Br -0.519167 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822240 2 Al 1.822860 3 Cl -0.580762 4 Br -0.519838 5 Cl -0.722432 6 Cl -0.722170 7 Cl -0.580731 8 Br -0.519167 Electronic spatial extent (au): = 2636.7503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0183 Y= 0.0220 Z= -0.0006 Tot= 0.0286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9623 YY= -114.5761 ZZ= -102.9042 XY= 0.3474 XZ= 0.0032 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4814 YY= -3.0952 ZZ= 8.5766 XY= 0.3474 XZ= 0.0032 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1273 YYY= -0.4506 ZZZ= -0.0575 XYY= 0.1522 XXY= -0.1961 XXZ= -0.0026 XZZ= 0.1037 YZZ= -0.1231 YYZ= -0.0172 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8086 YYYY= -1433.9955 ZZZZ= -521.3983 XXXY= 194.1474 XXXZ= 0.0107 YYYX= 216.1738 YYYZ= 0.0055 ZZZX= 0.0119 ZZZY= -0.0061 XXYY= -743.5206 XXZZ= -568.9702 YYZZ= -325.7464 XXYZ= -0.0170 YYXZ= 0.0089 ZZXY= 54.2019 N-N= 8.239761566651D+02 E-N=-7.231380226553D+03 KE= 2.329924572200D+03 Exact polarizability: 124.309 7.244 112.022 -0.005 -0.001 78.172 Approx polarizability: 156.629 19.621 158.271 -0.013 -0.003 111.066 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -5.1312 0.0035 0.0040 0.0042 1.3827 2.0662 Low frequencies --- 18.1529 49.1101 73.0079 Diagonal vibrational polarizability: 97.9171519 72.4167387 41.2779534 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 -- 18.1504 49.1100 73.0079 Red. masses -- 43.7775 46.9369 52.1998 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4656 0.0685 0.0001 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.12 0.00 0.00 0.00 0.16 0.19 0.15 0.00 2 13 0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 -0.14 0.00 3 17 0.47 -0.07 0.00 0.00 0.00 0.55 0.45 0.17 0.00 4 35 -0.21 0.24 0.00 0.00 0.00 -0.37 0.43 -0.13 0.00 5 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 6 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 7 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 0.00 8 35 -0.22 0.24 0.00 0.00 0.00 -0.38 -0.43 0.13 0.00 4 5 6 A A A Frequencies -- 105.1032 109.2685 117.2259 Red. masses -- 39.5410 36.5417 34.7115 Frc consts -- 0.2574 0.2571 0.2810 IR Inten -- 0.0007 0.0159 8.6441 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.29 0.00 0.00 0.00 -0.12 0.00 0.00 -0.32 2 13 0.05 0.29 0.00 0.00 0.00 0.09 0.00 0.00 -0.33 3 17 0.54 -0.22 0.00 0.00 0.00 -0.20 0.00 0.00 0.42 4 35 -0.21 -0.15 0.00 0.00 0.00 0.15 0.00 0.00 0.12 5 17 0.00 0.00 -0.04 0.33 0.56 -0.02 -0.02 -0.03 -0.45 6 17 0.00 0.00 0.04 -0.33 -0.56 -0.02 0.02 0.03 -0.45 7 17 -0.54 0.22 0.00 0.00 0.00 0.24 0.00 0.00 0.40 8 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 119.8065 157.0529 159.5049 Red. masses -- 37.6718 31.2768 39.4047 Frc consts -- 0.3186 0.4545 0.5907 IR Inten -- 12.7416 0.0001 6.3780 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.19 0.00 0.00 0.00 0.52 -0.03 -0.18 0.00 2 13 -0.25 0.18 0.00 0.00 0.00 -0.52 -0.03 -0.18 0.00 3 17 0.41 0.28 0.00 0.00 0.00 -0.27 0.25 -0.16 0.00 4 35 0.04 -0.22 0.00 0.00 0.00 -0.09 -0.22 -0.08 0.00 5 17 -0.32 0.06 0.00 -0.32 0.21 0.00 0.28 0.49 0.00 6 17 -0.32 0.06 0.00 0.32 -0.21 0.00 0.28 0.50 0.00 7 17 0.42 0.28 0.00 0.00 0.00 0.27 0.25 -0.16 0.00 8 35 0.04 -0.22 0.00 0.00 0.00 0.09 -0.22 -0.09 0.00 10 11 12 A A A Frequencies -- 191.7756 263.7413 280.2574 Red. masses -- 36.5464 31.0315 37.8806 Frc consts -- 0.7919 1.2718 1.7530 IR Inten -- 0.0010 0.0349 28.5110 Atom AN X Y Z X Y Z X Y Z 1 13 0.31 -0.30 0.00 0.00 0.00 0.49 -0.03 0.21 -0.01 2 13 -0.31 0.30 0.00 0.00 0.01 -0.50 -0.04 0.21 0.01 3 17 -0.07 -0.43 0.00 0.00 0.01 0.04 -0.07 0.37 0.00 4 35 0.13 0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 5 17 0.00 0.00 -0.27 0.47 -0.20 0.00 0.44 -0.24 0.01 6 17 0.00 0.00 0.27 -0.45 0.19 0.00 0.47 -0.25 -0.01 7 17 0.06 0.43 0.00 0.00 0.01 -0.04 -0.08 0.38 0.00 8 35 -0.13 -0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 13 14 15 A A A Frequencies -- 307.8327 412.7549 421.3082 Red. masses -- 36.4785 29.3581 30.1811 Frc consts -- 2.0367 2.9469 3.1564 IR Inten -- 0.0017 149.2729 438.4288 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.11 0.00 0.01 0.00 0.60 0.63 -0.03 -0.02 2 13 0.10 0.10 0.00 0.02 0.00 0.59 0.65 -0.02 -0.02 3 17 0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 4 35 0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 -0.08 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 0.06 0.01 6 17 0.00 0.00 -0.63 -0.01 0.00 -0.38 -0.20 0.06 0.01 7 17 -0.06 0.23 0.00 0.00 0.01 -0.04 -0.04 0.16 0.00 8 35 -0.11 -0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 16 17 18 A A A Frequencies -- 459.3259 574.1781 579.0359 Red. masses -- 29.6268 29.3880 29.3560 Frc consts -- 3.6828 5.7084 5.7991 IR Inten -- 0.0661 0.8985 315.1929 Atom AN X Y Z X Y Z X Y Z 1 13 0.67 0.02 0.00 0.02 0.64 0.00 0.10 0.57 0.00 2 13 -0.65 -0.03 0.00 -0.01 -0.57 0.00 0.09 0.64 0.00 3 17 -0.04 0.09 0.00 0.04 -0.38 0.00 0.03 -0.33 0.00 4 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.04 0.00 5 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 -0.02 0.00 7 17 0.04 -0.08 0.00 -0.04 0.34 0.00 0.04 -0.36 0.00 8 35 0.11 0.08 0.00 0.04 0.03 0.00 -0.05 -0.05 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 35 and mass 78.91834 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 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.918777971.929589542.02383 X 0.99968 -0.02523 0.00000 Y 0.02523 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62385 0.22639 0.18914 Zero-point vibrational energy 26308.5 (Joules/Mol) 6.28789 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.11 70.66 105.04 151.22 157.21 (Kelvin) 168.66 172.37 225.96 229.49 275.92 379.46 403.23 442.90 593.86 606.17 660.87 826.11 833.10 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034127 Sum of electronic and zero-point Energies= -2352.406277 Sum of electronic and thermal Energies= -2352.393731 Sum of electronic and thermal Enthalpies= -2352.392787 Sum of electronic and thermal Free Energies= -2352.450424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.089 Vibration 1 0.593 1.986 6.827 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.498085D+16 15.697304 36.144378 Total V=0 0.202465D+21 20.306351 46.757100 Vib (Bot) 0.361842D+01 0.558519 1.286039 Vib (Bot) 1 0.114134D+02 1.057417 2.434792 Vib (Bot) 2 0.420974D+01 0.624256 1.437402 Vib (Bot) 3 0.282376D+01 0.450828 1.038071 Vib (Bot) 4 0.195066D+01 0.290181 0.668166 Vib (Bot) 5 0.187468D+01 0.272927 0.628438 Vib (Bot) 6 0.174439D+01 0.241643 0.556403 Vib (Bot) 7 0.170581D+01 0.231930 0.534038 Vib (Bot) 8 0.128840D+01 0.110051 0.253402 Vib (Bot) 9 0.126765D+01 0.102999 0.237165 Vib (Bot) 10 0.104294D+01 0.018260 0.042045 Vib (Bot) 11 0.735085D+00 -0.133663 -0.307769 Vib (Bot) 12 0.685926D+00 -0.163723 -0.376986 Vib (Bot) 13 0.615042D+00 -0.211095 -0.486064 Vib (Bot) 14 0.427752D+00 -0.368808 -0.849211 Vib (Bot) 15 0.416355D+00 -0.380536 -0.876217 Vib (Bot) 16 0.370506D+00 -0.431205 -0.992886 Vib (Bot) 17 0.266938D+00 -0.573590 -1.320741 Vib (Bot) 18 0.263419D+00 -0.579352 -1.334008 Vib (V=0) 0.147084D+06 5.167566 11.898761 Vib (V=0) 1 0.119244D+02 1.076436 2.478586 Vib (V=0) 2 0.473933D+01 0.675717 1.555896 Vib (V=0) 3 0.336769D+01 0.527332 1.214227 Vib (V=0) 4 0.251372D+01 0.400316 0.921763 Vib (V=0) 5 0.244021D+01 0.387428 0.892085 Vib (V=0) 6 0.231463D+01 0.364482 0.839250 Vib (V=0) 7 0.227758D+01 0.357473 0.823112 Vib (V=0) 8 0.188202D+01 0.274624 0.632345 Vib (V=0) 9 0.186269D+01 0.270142 0.622024 Vib (V=0) 10 0.165660D+01 0.219218 0.504768 Vib (V=0) 11 0.138902D+01 0.142707 0.328596 Vib (V=0) 12 0.134882D+01 0.129954 0.299230 Vib (V=0) 13 0.129264D+01 0.111477 0.256686 Vib (V=0) 14 0.115801D+01 0.063711 0.146700 Vib (V=0) 15 0.115065D+01 0.060945 0.140331 Vib (V=0) 16 0.112231D+01 0.050114 0.115392 Vib (V=0) 17 0.106679D+01 0.028081 0.064658 Vib (V=0) 18 0.106515D+01 0.027409 0.063112 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531027D+07 6.725117 15.485153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000220565 -0.000061597 -0.000056131 2 13 -0.000220032 -0.000027490 -0.000125315 3 17 0.000012169 0.000001005 -0.000010629 4 35 0.000043134 -0.000002461 -0.000020177 5 17 0.000186290 0.000062278 0.000121309 6 17 0.000144162 0.000023873 0.000112603 7 17 0.000014318 0.000002011 -0.000014959 8 35 0.000040524 0.000002381 -0.000006701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220565 RMS 0.000094088 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 --- 0.00059 0.00477 0.01081 0.01691 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03864 0.05394 Eigenvalues --- 0.08355 0.11774 0.13760 0.19221 0.23291 Eigenvalues --- 0.26919 0.38050 0.38867 Angle between quadratic step and forces= 82.37 degrees. Linear search not attempted -- first point. TrRot= -0.001299 -0.001551 0.000123 -0.000002 0.000015 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.83761 -0.00022 0.00000 -0.00011 -0.00142 -2.83903 Y1 -1.14565 -0.00006 0.00000 -0.00072 -0.00226 -1.14790 Z1 -0.00128 -0.00006 0.00000 0.00092 0.00108 -0.00019 X2 2.84633 -0.00022 0.00000 -0.00005 -0.00134 2.84498 Y2 1.15670 -0.00003 0.00000 -0.00004 -0.00160 1.15510 Z2 -0.00010 -0.00013 0.00000 -0.00041 -0.00033 -0.00043 X3 -3.28102 0.00001 0.00000 -0.01733 -0.01865 -3.29967 Y3 -5.07763 0.00000 0.00000 0.00148 -0.00006 -5.07769 Z3 0.00129 -0.00001 0.00000 -0.00085 -0.00067 0.00061 X4 -6.23145 0.00004 0.00000 0.01452 0.01323 -6.21822 Y4 1.49298 0.00000 0.00000 0.01736 0.01583 1.50881 Z4 0.00088 -0.00002 0.00000 -0.00202 -0.00180 -0.00092 X5 -0.00316 0.00019 0.00000 0.00760 0.00626 0.00310 Y5 0.01663 0.00006 0.00000 -0.01207 -0.01362 0.00301 Z5 -3.07738 0.00012 0.00000 0.00178 0.00190 -3.07547 X6 -0.00359 0.00014 0.00000 0.00767 0.00642 0.00283 Y6 0.01909 0.00002 0.00000 -0.01330 -0.01485 0.00425 Z6 3.07312 0.00011 0.00000 0.00162 0.00174 3.07486 X7 3.32344 0.00001 0.00000 -0.01644 -0.01772 3.30572 Y7 5.08429 0.00000 0.00000 0.00215 0.00059 5.08487 Z7 -0.00020 -0.00001 0.00000 -0.00112 -0.00104 -0.00124 X8 6.21088 0.00004 0.00000 0.01453 0.01323 6.22411 Y8 -1.51767 0.00000 0.00000 0.01754 0.01597 -1.50170 Z8 0.00117 -0.00001 0.00000 -0.00091 -0.00088 0.00029 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 12:39:00 2014.