Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72958/Gau-8528.inp -scrdir=/home/scan-user-1/run/72958/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8529. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3911285.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=-5/1,2,3; 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; ----------------- Monomer Frequency ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 0. 0. -0.50229 Cl 0. 1.79189 -1.58013 Cl 0. -1.79189 -1.58013 Br 0. 0. 1.72155 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 -0.502286 2 17 0 0.000000 1.791893 -1.580134 3 17 0 0.000000 -1.791893 -1.580134 4 35 0 0.000000 0.000000 1.721551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091085 0.000000 3 Cl 2.091085 3.583786 0.000000 4 Br 2.223837 3.756595 3.756595 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] 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 -0.502286 2 17 0 0.000000 1.791893 -1.580134 3 17 0 0.000000 -1.791893 -1.580134 4 35 0 0.000000 0.000000 1.721551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2505137 1.2191588 0.7907760 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 17 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 ====================================================================================================== 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 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 **** There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 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. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 209.7076377893 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T NBF= 26 6 11 19 NBsUse= 62 1.00D-06 NBFU= 26 6 11 19 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) 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=3253428. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1176.18954811 A.U. after 12 cycles Convg = 0.6301D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 62 NOA= 27 NOB= 27 NVA= 35 NVB= 35 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. 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=3123308. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 5.97D+01 3.84D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.88D-15 8.33D-09 XBig12= 6.24D+00 6.79D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.01D-01 1.29D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.65D-03 1.33D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 4.22D-06 6.40D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 8.77D-09 3.14D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 1.77D-11 1.29D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 3.71D-14 4.87D-08. Inverted reduced A of dimension 76 with in-core refinement. Isotropic polarizability for W= 0.000000 50.71 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 (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53718-101.53718 -56.14478 -9.47115 -9.47113 Alpha occ. eigenvalues -- -7.23071 -7.23069 -7.22645 -7.22643 -7.22559 Alpha occ. eigenvalues -- -7.22559 -4.23641 -2.79183 -2.78807 -2.78743 Alpha occ. eigenvalues -- -0.84261 -0.83020 -0.78820 -0.46735 -0.40536 Alpha occ. eigenvalues -- -0.39536 -0.36824 -0.35273 -0.34848 -0.34580 Alpha occ. eigenvalues -- -0.33184 -0.32042 Alpha virt. eigenvalues -- -0.06731 -0.05730 0.04787 0.05580 0.08972 Alpha virt. eigenvalues -- 0.14383 0.16970 0.17270 0.33449 0.33897 Alpha virt. eigenvalues -- 0.36464 0.36932 0.38148 0.45769 0.46049 Alpha virt. eigenvalues -- 0.46411 0.48244 0.53131 0.55126 0.55989 Alpha virt. eigenvalues -- 0.59821 0.62426 0.62501 0.66180 0.84972 Alpha virt. eigenvalues -- 0.85153 0.85164 0.85836 0.89499 0.91757 Alpha virt. eigenvalues -- 0.95006 1.00347 1.19673 1.27724 19.10943 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.272257 0.385932 0.385932 0.434651 2 Cl 0.385932 16.851135 -0.021433 -0.019647 3 Cl 0.385932 -0.021433 16.851135 -0.019647 4 Br 0.434651 -0.019647 -0.019647 6.733899 Mulliken atomic charges: 1 1 Al 0.521229 2 Cl -0.195987 3 Cl -0.195987 4 Br -0.129256 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.521229 2 Cl -0.195987 3 Cl -0.195987 4 Br -0.129256 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.647506 2 Cl -0.572631 3 Cl -0.572631 4 Br -0.502243 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.647506 2 Cl -0.572631 3 Cl -0.572631 4 Br -0.502243 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 900.0534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2173 Tot= 0.2173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5196 YY= -56.8173 ZZ= -56.7450 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8410 YY= -2.4567 ZZ= -2.3844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.6763 XYY= 0.0000 XXY= 0.0000 XXZ= 18.0625 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.5525 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.0349 YYYY= -557.3195 ZZZZ= -731.5768 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1788 XXZZ= -134.2891 YYZZ= -218.1700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.097076377893D+02 E-N=-3.212273650562D+03 KE= 1.164962278687D+03 Symmetry A1 KE= 6.168803977883D+02 Symmetry A2 KE= 4.563237470693D+01 Symmetry B1 KE= 6.619182711944D+01 Symmetry B2 KE= 4.362576790720D+02 Exact polarizability: 32.484 0.000 54.737 0.000 0.000 64.917 Approx polarizability: 42.154 0.000 73.634 0.000 0.000 90.187 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1326. 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 --- -31.5387 -25.9612 -8.0279 0.0042 0.0045 0.0052 Low frequencies --- 117.5383 136.5428 180.6703 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 B2 A1 B1 Frequencies -- 117.3017 136.5428 180.3514 Red. masses -- 37.5704 39.2814 28.4854 Frc consts -- 0.3046 0.4315 0.5459 IR Inten -- 5.7134 6.7406 33.0531 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.17 0.55 0.00 0.44 0.47 -0.24 0.00 0.00 3 17 0.00 -0.17 -0.55 0.00 -0.44 0.47 -0.24 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.33 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 326.9231 579.0465 605.0776 Red. masses -- 39.9322 29.6917 29.2119 Frc consts -- 2.5146 5.8656 6.3013 IR Inten -- 2.4435 179.9883 183.8922 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.31 0.00 0.00 0.90 0.00 0.85 0.00 2 17 0.00 0.55 -0.29 0.00 0.24 -0.16 0.00 -0.32 0.19 3 17 0.00 -0.55 -0.29 0.00 -0.24 -0.16 0.00 -0.32 -0.19 4 35 0.00 0.00 0.36 0.00 0.00 -0.16 0.00 0.00 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 801.924101480.316722282.24082 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 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) 0.10801 0.05851 0.03795 Rotational constants (GHZ): 2.25051 1.21916 0.79078 Zero-point vibrational energy 11635.1 (Joules/Mol) 2.78086 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 168.77 196.45 259.49 470.37 833.12 (Kelvin) 870.57 Zero-point correction= 0.004432 (Hartree/Particle) Thermal correction to Energy= 0.009942 Thermal correction to Enthalpy= 0.010886 Thermal correction to Gibbs Free Energy= -0.027092 Sum of electronic and zero-point Energies= -1176.185117 Sum of electronic and thermal Energies= -1176.179606 Sum of electronic and thermal Enthalpies= -1176.178662 Sum of electronic and thermal Free Energies= -1176.216640 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.239 15.399 79.931 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.006 Vibrational 4.461 9.438 10.524 Vibration 1 0.608 1.935 3.144 Vibration 2 0.614 1.917 2.852 Vibration 3 0.629 1.866 2.325 Vibration 4 0.711 1.622 1.275 Vibration 5 0.936 1.077 0.487 Vibration 6 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.289259D+13 12.461288 28.693175 Total V=0 0.315990D+15 14.499673 33.386731 Vib (Bot) 0.107133D+00 -0.970076 -2.233683 Vib (Bot) 1 0.174323D+01 0.241355 0.555740 Vib (Bot) 2 0.149054D+01 0.173345 0.399141 Vib (Bot) 3 0.111353D+01 0.046701 0.107534 Vib (Bot) 4 0.572608D+00 -0.242143 -0.557555 Vib (Bot) 5 0.263412D+00 -0.579365 -1.334037 Vib (Bot) 6 0.245488D+00 -0.609969 -1.404506 Vib (V=0) 0.117033D+02 1.068309 2.459873 Vib (V=0) 1 0.231352D+01 0.364273 0.838770 Vib (V=0) 2 0.207217D+01 0.316426 0.728597 Vib (V=0) 3 0.172063D+01 0.235688 0.542692 Vib (V=0) 4 0.126018D+01 0.100434 0.231258 Vib (V=0) 5 0.106514D+01 0.027408 0.063108 Vib (V=0) 6 0.105701D+01 0.024081 0.055448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.294606D+06 5.469241 12.593393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.014285699 2 17 0.000000000 0.000412506 0.000812279 3 17 0.000000000 -0.000412506 0.000812279 4 35 0.000000000 0.000000000 0.012661142 ------------------------------------------------------------------- Cartesian Forces: Max 0.014285699 RMS 0.005523025 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 0.02687 Y1 0.00000 0.25094 Z1 0.00000 0.00000 0.26015 X2 -0.01021 0.00000 0.00000 0.00347 Y2 0.00000 -0.12211 0.06699 0.00000 0.13166 Z2 0.00000 0.06738 -0.05195 0.00000 -0.07158 X3 -0.01021 0.00000 0.00000 0.00355 0.00000 Y3 0.00000 -0.12211 -0.06699 0.00000 -0.00955 Z3 0.00000 -0.06738 -0.05195 0.00000 0.00183 X4 -0.00645 0.00000 0.00000 0.00318 0.00000 Y4 0.00000 -0.00672 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 -0.15624 0.00000 0.00277 Z2 X3 Y3 Z3 X4 Z2 0.05449 X3 0.00000 0.00347 Y3 -0.00183 0.00000 0.13166 Z3 0.00291 0.00000 0.07158 0.05449 X4 0.00000 0.00318 0.00000 0.00000 0.00008 Y4 0.00602 0.00000 0.00000 -0.00602 0.00000 Z4 -0.00544 0.00000 -0.00277 -0.00544 0.00000 Y4 Z4 Y4 0.00673 Z4 0.00000 0.16712 ITU= 0 Eigenvalues --- 0.01993 0.02797 0.03466 0.18015 0.40983 Eigenvalues --- 0.41413 Angle between quadratic step and forces= 36.67 degrees. ClnCor: largest displacement from symmetrization is 2.49D-11 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 3. TrRot= 0.000000 0.000000 -0.001295 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 -0.94918 -0.01429 0.00000 -0.04747 -0.04876 -0.99794 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.38619 0.00041 0.00000 0.03015 0.03015 3.41634 Z2 -2.98602 0.00081 0.00000 0.01078 0.00948 -2.97654 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.38619 -0.00041 0.00000 -0.03015 -0.03015 -3.41634 Z3 -2.98602 0.00081 0.00000 0.01078 0.00948 -2.97654 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 3.25326 0.01266 0.00000 0.03109 0.02979 3.28305 Item Value Threshold Converged? Maximum Force 0.014286 0.000450 NO RMS Force 0.005523 0.000300 NO Maximum Displacement 0.048762 0.001800 NO RMS Displacement 0.020944 0.001200 NO Predicted change in Energy=-5.570405D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-36-1\Freq\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\25-Feb-2013 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\Monomer Fr equency\\0,1\Al,0.,0.,-0.502286\Cl,0.,1.791893,-1.580134\Cl,0.,-1.7918 93,-1.580134\Br,0.,0.,1.721551\\Version=EM64L-G09RevC.01\State=1-A1\HF =-1176.1895481\RMSD=6.301e-09\RMSF=5.523e-03\ZeroPoint=0.0044316\Therm al=0.009942\Dipole=0.,0.,0.0854965\DipoleDeriv=0.867302,0.,0.,0.,2.002 3027,0.,0.,0.,2.0729119,-0.2989423,0.,0.,0.,-0.8352115,0.2931206,0.,0. 28392,-0.5837394,-0.2989423,0.,0.,0.,-0.8352115,-0.2931206,0.,-0.28392 ,-0.5837394,-0.2694174,0.,0.,0.,-0.3318798,0.,0.,0.,-0.905433\Polar=32 .483669,0.,54.7365647,0.,0.,64.9166476\PG=C02V [C2(Al1Br1),SGV(Cl2)]\N Imag=0\\0.02686663,0.,0.25093962,0.,0.,0.26015237,-0.01020717,0.,0.,0. 00346881,0.,-0.12210836,0.06698973,0.,0.13166213,0.,0.06738326,-0.0519 5434,0.,-0.07158136,0.05448537,-0.01020717,0.,0.,0.00355410,0.,0.,0.00 346881,0.,-0.12210836,-0.06698973,0.,-0.00955109,-0.00182571,0.,0.1316 6213,0.,-0.06738326,-0.05195434,0.,0.00182571,0.00290626,0.,0.07158136 ,0.05448537,-0.00645229,0.,0.,0.00318426,0.,0.,0.00318426,0.,0.,0.0000 8378,0.,-0.00672289,0.,0.,-0.00000267,0.00602380,0.,-0.00000267,-0.006 02380,0.,0.00672824,0.,0.,-0.15624369,0.,0.00276592,-0.00543729,0.,-0. 00276592,-0.00543729,0.,0.,0.16711826\\0.,0.,0.01428570,0.,-0.00041251 ,-0.00081228,0.,0.00041251,-0.00081228,0.,0.,-0.01266114\\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 43.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:25:47 2013.