Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4880. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2014 ****************************************** %chk=H:\3rdyearlab\MINI PROJECT\12-12-14\MONOMER\ZA_MONOMER_FREQ_PP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=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=-5,75=-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; ------------------ ZA MONOMER FREQ PP ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.53446 Cl 0. 1.80768 -1.58172 Cl 0. -1.80768 -1.58172 Br 0. 0. 1.73504 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.089133 0.000000 3 Cl 2.089133 3.615368 0.000000 4 Br 2.269505 3.777388 3.777388 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 -0.534461 2 17 0 0.000000 1.807684 -1.581722 3 17 0 0.000000 -1.807684 -1.581722 4 35 0 0.000000 0.000000 1.735044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2113668 1.2048574 0.7799200 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 28 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. 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. 62 basis functions, 168 primitive gaussians, 65 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 208.8190964216 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 62 RedAO= T EigKep= 3.67D-02 NBF= 26 6 11 19 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 11 19 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2833740. 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) = -1176.19014015 A.U. after 12 cycles NFock= 12 Conv=0.15D-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 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= 1322. 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. 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=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 symmetry-blocked form, NReq=2800293. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.88D-15 8.33D-09 XBig12= 6.22D+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= 6.44D+00 7.18D-01. 12 vectors produced by pass 2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01. 12 vectors produced by pass 3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02. 12 vectors produced by pass 4 Test12= 7.88D-15 8.33D-09 XBig12= 4.99D-06 7.21D-04. 10 vectors produced by pass 5 Test12= 7.88D-15 8.33D-09 XBig12= 1.07D-08 3.43D-05. 5 vectors produced by pass 6 Test12= 7.88D-15 8.33D-09 XBig12= 2.07D-11 1.42D-06. 1 vectors produced by pass 7 Test12= 7.88D-15 8.33D-09 XBig12= 4.49D-14 5.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 51.23 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 (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) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53976-101.53976 -56.14800 -9.47372 -9.47370 Alpha occ. eigenvalues -- -7.23330 -7.23328 -7.22899 -7.22898 -7.22815 Alpha occ. eigenvalues -- -7.22815 -4.23875 -2.79428 -2.79032 -2.78984 Alpha occ. eigenvalues -- -0.84466 -0.83292 -0.78137 -0.46804 -0.40754 Alpha occ. eigenvalues -- -0.39281 -0.36948 -0.35309 -0.35098 -0.34723 Alpha occ. eigenvalues -- -0.32711 -0.31730 Alpha virt. eigenvalues -- -0.07146 -0.05949 0.04771 0.05091 0.08900 Alpha virt. eigenvalues -- 0.14392 0.16492 0.17407 0.33294 0.33747 Alpha virt. eigenvalues -- 0.36290 0.37749 0.37981 0.45480 0.45955 Alpha virt. eigenvalues -- 0.46164 0.48495 0.53244 0.55039 0.56068 Alpha virt. eigenvalues -- 0.59623 0.61683 0.62010 0.65792 0.84732 Alpha virt. eigenvalues -- 0.84891 0.84923 0.85565 0.89706 0.91339 Alpha virt. eigenvalues -- 0.95076 0.99836 1.19895 1.27342 19.06119 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.271455 0.385442 0.385442 0.419339 2 Cl 0.385442 16.844594 -0.019548 -0.019389 3 Cl 0.385442 -0.019548 16.844594 -0.019389 4 Br 0.419339 -0.019389 -0.019389 6.775561 Mulliken charges: 1 1 Al 0.538321 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.538321 2 Cl -0.191099 3 Cl -0.191099 4 Br -0.156123 APT charges: 1 1 Al 1.647540 2 Cl -0.570153 3 Cl -0.570153 4 Br -0.507234 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.647540 2 Cl -0.570153 3 Cl -0.570153 4 Br -0.507234 Electronic spatial extent (au): = 910.3519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1069 Tot= 0.1069 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5847 YY= -56.7546 ZZ= -56.8408 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8087 YY= -2.3613 ZZ= -2.4474 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 64.1874 XYY= 0.0000 XXY= 0.0000 XXZ= 17.9085 XZZ= 0.0000 YZZ= 0.0000 YYZ= 23.3289 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2437 YYYY= -563.9149 ZZZZ= -740.0976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.5779 XXZZ= -135.6544 YYZZ= -220.9241 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.088190964216D+02 E-N=-3.210399291989D+03 KE= 1.164927233453D+03 Symmetry A1 KE= 6.168571843980D+02 Symmetry A2 KE= 4.563150217313D+01 Symmetry B1 KE= 6.619362046459D+01 Symmetry B2 KE= 4.362449264171D+02 Exact polarizability: 32.508 0.000 55.400 0.000 0.000 65.791 Approx polarizability: 42.121 0.000 74.815 0.000 0.000 91.795 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 1754 LenC2= 186 LenP2D= 1322. 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 --- -0.0035 -0.0035 -0.0019 3.3756 3.6552 4.1209 Low frequencies --- 120.7185 133.9343 185.8750 Diagonal vibrational polarizability: 25.8453956 23.0870666 26.7398739 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 -- 120.7185 133.9343 185.8749 Red. masses -- 37.6491 39.5850 28.4745 Frc consts -- 0.3233 0.4184 0.5796 IR Inten -- 5.3129 6.3789 33.1812 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.47 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.18 0.55 0.00 0.42 0.48 -0.25 0.00 0.00 3 17 0.00 -0.18 -0.55 0.00 -0.42 0.48 -0.25 0.00 0.00 4 35 0.00 0.32 0.00 0.00 0.00 -0.34 -0.10 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 313.5251 551.7989 613.9457 Red. masses -- 39.5883 29.7114 29.1662 Frc consts -- 2.2928 5.3301 6.4772 IR Inten -- 6.6013 173.8215 185.9502 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.39 0.00 0.00 0.88 0.00 0.85 0.00 2 17 0.00 0.54 -0.26 0.00 0.27 -0.18 0.00 -0.32 0.18 3 17 0.00 -0.54 -0.26 0.00 -0.27 -0.18 0.00 -0.32 -0.18 4 35 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 -0.01 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 -- 816.120231497.887762314.00800 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) 0.10613 0.05782 0.03743 Rotational constants (GHZ): 2.21137 1.20486 0.77992 Zero-point vibrational energy 11482.9 (Joules/Mol) 2.74449 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.69 192.70 267.43 451.09 793.91 (Kelvin) 883.33 Zero-point correction= 0.004374 (Hartree/Particle) Thermal correction to Energy= 0.009901 Thermal correction to Enthalpy= 0.010845 Thermal correction to Gibbs Free Energy= -0.027168 Sum of electronic and zero-point Energies= -1176.185767 Sum of electronic and thermal Energies= -1176.180239 Sum of electronic and thermal Enthalpies= -1176.179295 Sum of electronic and thermal Free Energies= -1176.217308 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.213 15.458 80.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.049 Vibrational 4.436 9.497 10.557 Vibration 1 0.609 1.932 3.089 Vibration 2 0.613 1.919 2.889 Vibration 3 0.632 1.859 2.269 Vibration 4 0.701 1.648 1.344 Vibration 5 0.907 1.136 0.540 Vibration 6 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.313654D+13 12.496451 28.774142 Total V=0 0.322235D+15 14.508173 33.406302 Vib (Bot) 0.113687D+00 -0.944287 -2.174302 Vib (Bot) 1 0.169256D+01 0.228544 0.526243 Vib (Bot) 2 0.152061D+01 0.182017 0.419110 Vib (Bot) 3 0.107835D+01 0.032758 0.075429 Vib (Bot) 4 0.601880D+00 -0.220490 -0.507697 Vib (Bot) 5 0.283910D+00 -0.546819 -1.259097 Vib (Bot) 6 0.239719D+00 -0.620298 -1.428289 Vib (V=0) 0.116798D+02 1.067434 2.457858 Vib (V=0) 1 0.226487D+01 0.355043 0.817517 Vib (V=0) 2 0.210070D+01 0.322364 0.742271 Vib (V=0) 3 0.168863D+01 0.227533 0.523915 Vib (V=0) 4 0.128247D+01 0.108047 0.248788 Vib (V=0) 5 0.107498D+01 0.031401 0.072305 Vib (V=0) 6 0.105450D+01 0.023045 0.053062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.301034D+06 5.478616 12.614979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000091932 2 17 0.000000000 -0.000018300 0.000076110 3 17 0.000000000 0.000018300 0.000076110 4 35 0.000000000 0.000000000 -0.000060287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091932 RMS 0.000045038 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 0.02903 Y1 0.00000 0.26108 Z1 0.00000 0.00000 0.22863 X2 -0.00995 0.00000 0.00000 0.00342 Y2 0.00000 -0.12591 0.06656 0.00000 0.13470 Z2 0.00000 0.06711 -0.04997 0.00000 -0.07113 X3 -0.00995 0.00000 0.00000 0.00340 0.00000 Y3 0.00000 -0.12591 -0.06656 0.00000 -0.00876 Z3 0.00000 -0.06711 -0.04997 0.00000 0.00185 X4 -0.00914 0.00000 0.00000 0.00312 0.00000 Y4 0.00000 -0.00927 0.00000 0.00000 -0.00003 Z4 0.00000 0.00000 -0.12869 0.00000 0.00272 Z2 X3 Y3 Z3 X4 Z2 0.05246 X3 0.00000 0.00342 Y3 -0.00185 0.00000 0.13470 Z3 0.00280 0.00000 0.07113 0.05246 X4 0.00000 0.00312 0.00000 0.00000 0.00290 Y4 0.00587 0.00000 -0.00003 -0.00587 0.00000 Z4 -0.00529 0.00000 -0.00272 -0.00529 0.00000 Y4 Z4 Y4 0.00933 Z4 0.00000 0.13927 ITU= 0 Eigenvalues --- 0.02263 0.02712 0.03824 0.16772 0.36867 Eigenvalues --- 0.42118 Angle between quadratic step and forces= 42.47 degrees. ClnCor: largest displacement from symmetrization is 8.40D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.42D-29 for atom 4. TrRot= 0.000000 0.000000 0.000226 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 -1.00998 -0.00009 0.00000 -0.00168 -0.00146 -1.01144 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.41603 -0.00002 0.00000 0.00134 0.00134 3.41737 Z2 -2.98902 0.00008 0.00000 0.00136 0.00158 -2.98744 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.41603 0.00002 0.00000 -0.00134 -0.00134 -3.41737 Z3 -2.98902 0.00008 0.00000 0.00136 0.00158 -2.98744 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 3.27876 -0.00006 0.00000 -0.00194 -0.00171 3.27705 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-2.143076D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|Gen|Al1Br1Cl2|ZA511|15-Dec- 2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||ZA MONOMER FREQ PP||0,1|Al,0.,0.,-0.534461|Cl,0.,1.8 07684,-1.581722|Cl,0.,-1.807684,-1.581722|Br,0.,0.,1.735044||Version=E M64W-G09RevD.01|State=1-A1|HF=-1176.1901401|RMSD=1.493e-009|RMSF=4.504 e-005|ZeroPoint=0.0043736|Thermal=0.0099013|Dipole=0.,0.,-0.0420689|Di poleDeriv=0.8703553,0.,0.,0.,2.0135611,0.,0.,0.,2.0587028,-0.2944178,0 .,0.,0.,-0.8368556,0.2979659,0.,0.2776003,-0.579185,-0.2944178,0.,0.,0 .,-0.8368556,-0.2979659,0.,-0.2776003,-0.579185,-0.2815196,0.,0.,0.,-0 .3398499,0.,0.,0.,-0.9003328|Polar=32.5084679,0.,55.4001004,0.,0.,65.7 906532|PG=C02V [C2(Al1Br1),SGV(Cl2)]|NImag=0||0.02903500,0.,0.26108313 ,0.,0.,0.22863486,-0.00994653,0.,0.,0.00342344,0.,-0.12590709,0.066555 97,0.,0.13470050,0.,0.06711086,-0.04997423,0.,-0.07112900,0.05246378,- 0.00994653,0.,0.,0.00340097,0.,0.,0.00342344,0.,-0.12590709,-0.0665559 7,0.,-0.00876161,-0.00184894,0.,0.13470050,0.,-0.06711086,-0.04997423, 0.,0.00184894,0.00280177,0.,0.07112900,0.05246378,-0.00914194,0.,0.,0. 00312212,0.,0.,0.00312212,0.,0.,0.00289771,0.,-0.00926895,0.,0.,-0.000 03179,0.00586708,0.,-0.00003179,-0.00586708,0.,0.00933253,0.,0.,-0.128 68640,0.,0.00272409,-0.00529131,0.,-0.00272409,-0.00529131,0.,0.,0.139 26903||0.,0.,0.00009193,0.,0.00001830,-0.00007611,0.,-0.00001830,-0.00 007611,0.,0.,0.00006029|||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 10:28:00 2014.