Entering Gaussian System, Link 0=g09 Input=/work/ah404/AL2CL4BR2/mono_AlCl_Br2_Freq.com Output=/work/ah404/AL2CL4BR2/mono_AlCl_Br2_Freq.log Initial command: /apps/gaussian/g09/g09/l1.exe /tmp/pbs.2337519.cx1b/Gau-22867.inp -scrdir=/tmp/pbs.2337519.cx1b/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 22868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 1-Oct-2012 ****************************************** %chk=mono_AlCl_Br2_Freq.chk %mem=3600MB %nprocshared=2 Will use up to 2 processors via shared memory. ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 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=-5/1,2,3; 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; ------------------ mono_AlCl_Br2_Freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0.42987 Cl 0. 0. 2.5219 Br 0. 1.96155 -0.69229 Br 0. -1.96155 -0.69229 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 0.000000 0.000000 0.429865 2 17 0 0.000000 0.000000 2.521902 3 35 0 0.000000 1.961551 -0.692294 4 35 0 0.000000 -1.961551 -0.692294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.092037 0.000000 3 Br 2.259850 3.765467 0.000000 4 Br 2.259850 3.765467 3.923102 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.429865 2 17 0 0.000000 0.000000 2.521902 3 35 0 0.000000 1.961551 -0.692294 4 35 0 0.000000 -1.961551 -0.692294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6699861 0.8321662 0.5554042 General basis read from cards: (5D, 7F) 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+00 0.1000000000D+01 **** ====================================================================================================== 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 17 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 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 ====================================================================================================== There are 29 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 19 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 68 basis functions, 146 primitive gaussians, 72 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 138.5762031225 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1345 LenC2= 253 LenP2D= 1198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 68 RedAO= T NBF= 29 7 13 19 NBsUse= 68 1.00D-06 NBFU= 29 7 13 19 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.76D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A1) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=4422042. SCF Done: E(RB3LYP) = -729.174204523 A.U. after 11 cycles Convg = 0.1356D-08 -V/T = 2.0274 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 68 NOA= 22 NOB= 22 NVA= 46 NVB= 46 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1345 LenC2= 253 LenP2D= 1198. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 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=4276297. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 8.43D-15 8.33D-09 XBig12= 8.12D+01 4.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.43D-15 8.33D-09 XBig12= 1.11D+01 8.69D-01. 12 vectors produced by pass 2 Test12= 8.43D-15 8.33D-09 XBig12= 2.22D-01 1.68D-01. 12 vectors produced by pass 3 Test12= 8.43D-15 8.33D-09 XBig12= 3.82D-03 1.72D-02. 12 vectors produced by pass 4 Test12= 8.43D-15 8.33D-09 XBig12= 1.43D-05 1.14D-03. 12 vectors produced by pass 5 Test12= 8.43D-15 8.33D-09 XBig12= 2.98D-08 4.83D-05. 5 vectors produced by pass 6 Test12= 8.43D-15 8.33D-09 XBig12= 7.65D-11 2.88D-06. 2 vectors produced by pass 7 Test12= 8.43D-15 8.33D-09 XBig12= 8.58D-14 7.05D-08. Inverted reduced A of dimension 79 with in-core refinement. Isotropic polarizability for W= 0.000000 65.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53787 -56.14993 -9.47167 -7.23124 -7.22698 Alpha occ. eigenvalues -- -7.22612 -4.23854 -2.79416 -2.79003 -2.78984 Alpha occ. eigenvalues -- -0.83710 -0.78416 -0.77518 -0.46260 -0.39665 Alpha occ. eigenvalues -- -0.38776 -0.36179 -0.34663 -0.33401 -0.33116 Alpha occ. eigenvalues -- -0.32421 -0.31236 Alpha virt. eigenvalues -- -0.07312 -0.06498 0.02095 0.02993 0.04540 Alpha virt. eigenvalues -- 0.05318 0.06307 0.06815 0.06906 0.07911 Alpha virt. eigenvalues -- 0.08183 0.15676 0.18891 0.19622 0.31686 Alpha virt. eigenvalues -- 0.32794 0.34506 0.38728 0.41517 0.48814 Alpha virt. eigenvalues -- 0.49916 0.51975 0.56157 0.56451 0.56478 Alpha virt. eigenvalues -- 0.56508 0.56985 0.58382 0.58629 0.61226 Alpha virt. eigenvalues -- 0.62547 0.64190 0.65156 0.68860 0.69264 Alpha virt. eigenvalues -- 0.73543 0.80567 0.84963 0.85899 0.89298 Alpha virt. eigenvalues -- 0.91379 0.93580 1.03867 1.24618 19.28712 Alpha virt. eigenvalues -- 19.35846 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.134572 0.388589 0.394281 0.394281 2 Cl 0.388589 16.850275 -0.019294 -0.019294 3 Br 0.394281 -0.019294 6.891368 -0.022355 4 Br 0.394281 -0.019294 -0.022355 6.891368 Mulliken atomic charges: 1 1 Al 0.688276 2 Cl -0.200276 3 Br -0.244000 4 Br -0.244000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.688276 2 Cl -0.200276 3 Br -0.244000 4 Br -0.244000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.621228 2 Cl -0.582934 3 Br -0.519147 4 Br -0.519147 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.621228 2 Cl -0.582934 3 Br -0.519147 4 Br -0.519147 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 738.1692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1783 Tot= 0.1783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9219 YY= -58.4337 ZZ= -59.6820 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0907 YY= -1.4212 ZZ= -2.6695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -53.7676 XYY= 0.0000 XXY= 0.0000 XXZ= -13.9527 XZZ= 0.0000 YZZ= 0.0000 YYZ= -18.7967 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.7306 YYYY= -772.5512 ZZZZ= -671.0810 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -147.9053 XXZZ= -124.5323 YYZZ= -237.6639 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.385762031225D+02 E-N=-2.001069297059D+03 KE= 7.097185620582D+02 Symmetry A1 KE= 5.730146585060D+02 Symmetry A2 KE= 1.289799716148D+00 Symmetry B1 KE= 6.633775307662D+01 Symmetry B2 KE= 6.907635075939D+01 Exact polarizability: 42.761 0.000 81.830 0.000 0.000 70.511 Approx polarizability: 62.599 0.000 116.321 0.000 0.000 101.711 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 253 NPrTT= 1345 LenC2= 254 LenP2D= 1305. 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 --- -4.3367 -3.0736 -1.0686 -0.0016 -0.0003 0.0015 Low frequencies --- 99.0822 118.1574 176.3116 Diagonal vibrational polarizability: 21.5404041 30.2980223 21.9238077 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 A1 B2 B1 Frequencies -- 99.0822 118.1571 176.3115 Red. masses -- 54.2896 43.4550 28.6816 Frc consts -- 0.3140 0.3574 0.5253 IR Inten -- 2.6908 5.3705 24.8818 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.50 0.00 -0.26 0.00 0.95 0.00 0.00 2 17 0.00 0.00 -0.51 0.00 0.85 0.00 -0.26 0.00 0.00 3 35 0.00 0.45 0.20 0.00 -0.15 0.29 -0.11 0.00 0.00 4 35 0.00 -0.45 0.20 0.00 -0.15 -0.29 -0.11 0.00 0.00 4 5 6 A1 B2 A1 Frequencies -- 268.5646 499.9292 580.9378 Red. masses -- 49.0369 30.3673 29.4205 Frc consts -- 2.0839 4.4717 5.8500 IR Inten -- 2.4647 185.2423 170.9099 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.37 0.00 0.97 0.00 0.00 0.00 0.86 2 17 0.00 0.00 0.72 0.00 -0.03 0.00 0.00 0.00 -0.51 3 35 0.00 0.35 -0.22 0.00 -0.16 0.08 0.00 0.05 -0.03 4 35 0.00 -0.35 -0.22 0.00 -0.16 -0.08 0.00 -0.05 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 219.78707 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1080.692372168.726883249.41925 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08015 0.03994 0.02666 Rotational constants (GHZ): 1.66999 0.83217 0.55540 Zero-point vibrational energy 10425.4 (Joules/Mol) 2.49172 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.56 170.00 253.67 386.40 719.29 (Kelvin) 835.84 Zero-point correction= 0.003971 (Hartree/Particle) Thermal correction to Energy= 0.009695 Thermal correction to Enthalpy= 0.010639 Thermal correction to Gibbs Free Energy= -0.028709 Sum of electronic and zero-point Energies= -729.170234 Sum of electronic and thermal Energies= -729.164510 Sum of electronic and thermal Enthalpies= -729.163565 Sum of electronic and thermal Free Energies= -729.202914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.084 15.771 82.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.065 Rotational 0.889 2.981 29.033 Vibrational 4.306 9.809 11.717 Vibration 1 0.604 1.950 3.472 Vibration 2 0.608 1.934 3.130 Vibration 3 0.628 1.872 2.367 Vibration 4 0.673 1.731 1.605 Vibration 5 0.855 1.250 0.658 Vibration 6 0.938 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.160476D+14 13.205410 30.406579 Total V=0 0.107609D+16 15.031850 34.612113 Vib (Bot) 0.253675D+00 -0.595721 -1.371699 Vib (Bot) 1 0.207165D+01 0.316317 0.728347 Vib (Bot) 2 0.173027D+01 0.238115 0.548280 Vib (Bot) 3 0.114062D+01 0.057140 0.131570 Vib (Bot) 4 0.720134D+00 -0.142586 -0.328317 Vib (Bot) 5 0.328773D+00 -0.483103 -1.112386 Vib (Bot) 6 0.262057D+00 -0.581604 -1.339192 Vib (V=0) 0.170106D+02 1.230719 2.833834 Vib (V=0) 1 0.263114D+01 0.420144 0.967416 Vib (V=0) 2 0.230107D+01 0.361929 0.833373 Vib (V=0) 3 0.174539D+01 0.241894 0.556981 Vib (V=0) 4 0.137669D+01 0.138838 0.319685 Vib (V=0) 5 0.109841D+01 0.040764 0.093862 Vib (V=0) 6 0.106451D+01 0.027151 0.062517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128073D+09 8.107458 18.668113 Rotational 0.493938D+06 5.693673 13.110166 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000078419 2 17 0.000000000 0.000000000 -0.000029321 3 35 0.000000000 0.000012369 -0.000024549 4 35 0.000000000 -0.000012369 -0.000024549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078419 RMS 0.000026647 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.02722 Y1 0.00000 0.21241 Z1 0.00000 0.00000 0.23984 X2 -0.00947 0.00000 0.00000 0.00327 Y2 0.00000 -0.01016 0.00000 0.00000 0.01109 Z2 0.00000 0.00000 -0.16191 0.00000 0.00000 X3 -0.00888 0.00000 0.00000 0.00310 0.00000 Y3 0.00000 -0.10112 0.05302 0.00000 -0.00047 Z3 0.00000 0.05240 -0.03897 0.00000 0.00623 X4 -0.00888 0.00000 0.00000 0.00310 0.00000 Y4 0.00000 -0.10112 -0.05302 0.00000 -0.00047 Z4 0.00000 -0.05240 -0.03897 0.00000 -0.00623 Z2 X3 Y3 Z3 X4 Z2 0.17275 X3 0.00000 0.00289 Y3 0.00320 0.00000 0.10924 Z3 -0.00542 0.00000 -0.05743 0.04230 X4 0.00000 0.00289 0.00000 0.00000 0.00289 Y4 -0.00320 0.00000 -0.00765 -0.00120 0.00000 Z4 -0.00542 0.00000 0.00120 0.00209 0.00000 Y4 Z4 Y4 0.10924 Z4 0.05743 0.04230 Eigenvalues --- 0.02157 0.02444 0.03565 0.15823 0.33563 Eigenvalues --- 0.39091 Angle between quadratic step and forces= 62.58 degrees. ClnCor: largest displacement from symmetrization is 2.00D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.36D-30 for atom 2. TrRot= 0.000000 0.000000 0.000090 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.81233 0.00008 0.00000 0.00053 0.00062 0.81294 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 4.76570 -0.00003 0.00000 0.00030 0.00039 4.76610 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.70679 0.00001 0.00000 -0.00043 -0.00043 3.70637 Z3 -1.30825 -0.00002 0.00000 -0.00060 -0.00051 -1.30875 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.70679 -0.00001 0.00000 0.00043 0.00043 -3.70637 Z4 -1.30825 -0.00002 0.00000 -0.00060 -0.00051 -1.30875 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-2.555760D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-1-1\Freq\RB3LYP\Gen\Al1Br2Cl1\AH404\01-Oct-2012\0\\# fr eq b3lyp/gen geom=connectivity gfinput pseudo=cards\\mono_AlCl_Br2_Fre q\\0,1\Al,0.,0.,0.429865\Cl,0.,0.,2.521902\Br,0.,1.961551,-0.692294\Br ,0.,-1.961551,-0.692294\\Version=EM64L-G09RevA.02\State=1-A1\HF=-729.1 742045\RMSD=1.356e-09\RMSF=2.665e-05\ZeroPoint=0.0039708\Thermal=0.009 6949\Dipole=0.,0.,-0.0701507\DipoleDeriv=0.7667904,0.,0.,0.,2.1400269, 0.,0.,0.,1.9568683,-0.2792569,0.,0.,0.,-0.4145983,0.,0.,0.,-1.0549452, -0.2437667,0.,0.,0.,-0.8627143,0.2588646,0.,0.281848,-0.4509615,-0.243 7667,0.,0.,0.,-0.8627143,-0.2588646,0.,-0.281848,-0.4509615\Polar=42.7 61277,0.,81.8300813,0.,0.0000002,70.5109675\PG=C02V [C2(Al1Cl1),SGV(Br 2)]\NImag=0\\0.02722081,0.,0.21240559,0.,0.,0.23984130,-0.00946929,0., 0.,0.00327324,0.,-0.01015715,0.,0.,0.01108912,0.,0.,-0.16191075,0.,0., 0.17274924,-0.00887576,0.,0.,0.00309803,0.,0.,0.00288716,0.,-0.1011242 2,0.05302437,0.,-0.00046599,0.00320233,0.,0.10924312,0.,0.05239959,-0. 03896527,0.,0.00623186,-0.00541924,0.,-0.05742908,0.04229790,-0.008875 76,0.,0.,0.00309803,0.,0.,0.00289057,0.,0.,0.00288716,0.,-0.10112422,- 0.05302437,0.,-0.00046599,-0.00320233,0.,-0.00765291,-0.00120237,0.,0. 10924312,0.,-0.05239959,-0.03896527,0.,-0.00623186,-0.00541924,0.,0.00 120237,0.00208661,0.,0.05742908,0.04229790\\0.,0.,-0.00007842,0.,0.,0. 00002932,0.,-0.00001237,0.00002455,0.,0.00001237,0.00002455\\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 1 14:17:31 2012.