Entering Link 1 = C:\G03W\l1.exe PID= 2680. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 29-Jan-2009 ****************************************** %chk=C:\Documents and Settings\af706\My Documents\Module 2\Introduction\ Andy_bh 3_freq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------- # freq rb3lyp/3-21g ------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1.19435 B2 1.19435 B3 1.19435 A1 120. A2 120. D1 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1943 calculate D2E/DX2 analytically ! ! B2 1.1943 calculate D2E/DX2 analytically ! ! B3 1.1943 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 -180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.194346 3 1 0 1.034334 0.000000 -0.597173 4 1 0 -1.034334 0.000000 -0.597173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194346 0.000000 3 H 1.194346 2.068667 0.000000 4 H 1.194346 2.068667 2.068667 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194346 0.000000 3 1 0 1.034334 -0.597173 0.000000 4 1 0 -1.034334 -0.597173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3585544 234.3585544 117.1792772 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4134491599 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4622643766 A.U. after 9 cycles Convg = 0.2599D-08 -V/T = 2.0129 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 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=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807555. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 12.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18859 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60780 1.09342 1.14259 Alpha virt. eigenvalues -- 1.14259 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849381 0.401085 0.401085 0.401085 2 H 0.401085 0.628068 -0.023349 -0.023349 3 H 0.401085 -0.023349 0.628068 -0.023349 4 H 0.401085 -0.023349 -0.023349 0.628068 Mulliken atomic charges: 1 1 B -0.052635 2 H 0.017545 3 H 0.017545 4 H 0.017545 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 B 0.482487 2 H -0.160821 3 H -0.160827 4 H -0.160827 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 34.5296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3142 YY= -9.3142 ZZ= -7.2604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0780 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0780 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5451 YYYY= -23.5451 ZZZZ= -7.4125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8484 XXZZ= -5.3471 YYZZ= -5.3471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413449159920D+00 E-N=-7.496447434022D+01 KE= 2.612416317145D+01 Symmetry A1 KE= 2.468260327671D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441559894743D+00 Symmetry B2 KE= 2.254117902486D-33 Exact polarizability: 14.988 0.000 14.988 0.000 0.000 8.081 Approx polarizability: 17.860 0.000 17.860 0.000 0.000 9.302 Full mass-weighted force constant matrix: Low frequencies --- -0.6874 -0.0180 -0.0023 19.1542 20.5053 20.5168 Low frequencies --- 1145.7015 1204.6504 1204.6514 Diagonal vibrational polarizability: 0.6041562 0.6040860 1.9005191 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 A2" E' E' Frequencies -- 1145.7015 1204.6504 1204.6514 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9691 0.9477 0.9477 IR Inten -- 92.7005 12.3784 12.3809 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2592.8387 2731.3608 2731.3615 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9920 4.9493 4.9493 IR Inten -- 0.0000 103.8361 103.8293 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 7.70077 7.70077 15.40154 X -0.56063 0.82807 0.00000 Y 0.82807 0.56063 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.24742 11.24742 5.62371 Rotational constants (GHZ): 234.35855 234.35855 117.17928 Zero-point vibrational energy 69446.6 (Joules/Mol) 16.59813 (Kcal/Mol) Vibrational temperatures: 1648.41 1733.22 1733.22 3730.51 3929.81 (Kelvin) 3929.82 Zero-point correction= 0.026451 (Hartree/Particle) Thermal correction to Energy= 0.029337 Thermal correction to Enthalpy= 0.030281 Thermal correction to Gibbs Free Energy= 0.008894 Sum of electronic and zero-point Energies= -26.435814 Sum of electronic and thermal Energies= -26.432927 Sum of electronic and thermal Enthalpies= -26.431983 Sum of electronic and thermal Free Energies= -26.453370 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.409 6.611 45.013 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.016 Vibrational 16.632 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.810978D-04 -4.090991 -9.419855 Total V=0 0.118990D+09 8.075512 18.594554 Vib (Bot) 0.688378D-12 -12.162173 -28.004439 Vib (V=0) 0.101002D+01 0.004330 0.009970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.570179D+02 1.756011 4.043365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000002191 3 1 -0.000001898 0.000000000 0.000001096 4 1 0.000001898 0.000000000 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002191 RMS 0.000001096 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 -0.000002( 1) 3 H 1 -0.000002( 2) 2 0.000000( 4) 4 H 1 -0.000002( 3) 3 0.000000( 5) 2 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000002191 RMS 0.000001550 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: B1 B2 B3 A1 A2 B1 0.25345 B2 0.00148 0.25345 B3 0.00148 0.00148 0.25345 A1 0.00000 0.01421 -0.01421 0.16821 A2 -0.01421 0.01421 0.00000 0.08410 0.16814 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05006 Eigenvalues --- 0.05006 0.08288 0.22751 0.25317 0.25641 Eigenvalues --- 0.27674 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.25699 0.00000 0.00000 -0.00001 -0.00001 2.25698 B2 2.25699 0.00000 0.00000 -0.00001 -0.00001 2.25698 B3 2.25699 0.00000 0.00000 -0.00001 -0.00001 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.809506D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1943 -DE/DX = 0.0 ! ! B2 1.1943 -DE/DX = 0.0 ! ! B3 1.1943 -DE/DX = 0.0 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 -180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1H3|PCUSER|29-Jan-2009|1||# freq rb3ly p/3-21g||Title Card Required||0,1|B|H,1,B1|H,1,B2,2,A1|H,1,B3,3,A2,2,D 1,0||B1=1.19434554|B2=1.19434554|B3=1.19434554|A1=119.99999986|A2=120. 00000028|D1=-180.||Version=IA32W-G03RevE.01|State=1-A1'|HF=-26.4622644 |RMSD=2.599e-009|RMSF=1.096e-006|ZeroPoint=0.0264508|Thermal=0.0293372 |Dipole=0.,0.,0.|DipoleDeriv=0.4862687,0.,0.,0.,0.4749629,0.,0.,0.,0.4 862295,-0.0810899,0.,0.,0.,-0.1582903,0.,0.,0.,-0.2430826,-0.2025869,0 .,0.0701405,0.,-0.1583133,0.,0.0701424,0.,-0.1215807,-0.2025869,0.,-0. 0701405,0.,-0.1583133,0.,-0.0701424,0.,-0.1215807|Polar=14.9879488,0., 8.0814392,0.,0.,14.9884601|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41949866 ,0.,0.11782259,0.,0.,0.41949921,-0.03859972,0.,0.,0.03300847,0.,-0.039 27747,0.,0.,0.01310318,0.,0.,-0.24106755,0.,0.,0.25345132,-0.19045003, 0.,0.08767114,0.00279547,0.,-0.00186911,0.19834061,0.,-0.03927502,0.,0 .,0.01308715,0.,0.,0.01310318,0.08767086,0.,-0.08921625,0.01743540,0., -0.00619173,-0.09545455,0.,0.08811918,-0.19045003,0.,-0.08767114,0.002 79547,0.,0.00186911,-0.01068533,0.,-0.00965226,0.19834061,0.,-0.039275 02,0.,0.,0.01308715,0.,0.,0.01308715,0.,0.,0.01310318,-0.08767086,0.,- 0.08921625,-0.01743540,0.,-0.00619173,0.00965226,0.,0.00728907,0.09545 455,0.,0.08811918||0.,0.,0.,0.,0.,0.00000219,0.00000190,0.,-0.00000110 ,-0.00000190,0.,-0.00000110|||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Jan 29 11:36:52 2009.