Entering Gaussian System, Link 0=C:\g03w\g03.exe Input=FILE.INP Output=G.OUT Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk -------------- #hf/6-31G freq -------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; --------------- 3 Zero geometry --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10681 1 0. 0.78502 -0.42723 1 0. -0.78502 -0.42723 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 8 0 0.000000 0.000000 0.106808 2 1 0 0.000000 0.785017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949447 0.000000 3 H 0.949447 1.570034 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 8 0 0.000000 0.000000 0.106808 2 1 0 0.000000 0.785017 -0.427232 3 1 0 0.000000 -0.785017 -0.427232 --------------------------------------------------------------------- Rotational constants (GHZ): 989.9195167 406.8590064 288.3475543 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2546935161 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (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 integrals in memory in canonical form, NReq= 824251. SCF Done: E(RHF) = -75.9853590993 A.U. after 10 cycles Convg = 0.3423D-08 -V/T = 1.9996 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804357. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804392. 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 7.96D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55345 -1.35263 -0.72649 -0.54826 -0.49831 Alpha virt. eigenvalues -- 0.20703 0.30295 1.10555 1.16146 1.16716 Alpha virt. eigenvalues -- 1.20462 1.38900 1.67612 Condensed to atoms (all electrons): 1 2 3 1 O 8.283194 0.264000 0.264000 2 H 0.264000 0.358334 -0.027930 3 H 0.264000 -0.027930 0.358334 Mulliken atomic charges: 1 1 O -0.811193 2 H 0.405596 3 H 0.405596 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.656520 2 H 0.328260 3 H 0.328260 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.9632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5005 Tot= 2.5005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1943 YY= -3.8980 ZZ= -6.3021 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3961 YY= 1.9001 ZZ= -0.5040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4815 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4285 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3161 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1680 YYYY= -5.3068 ZZZZ= -6.0217 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0278 XXZZ= -1.8986 YYZZ= -1.6658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.254693516076D+00 E-N=-1.991372338480D+02 KE= 7.601540800012D+01 Symmetry A1 KE= 6.795870559726D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.555254223621D+00 Symmetry B2 KE= 3.501448179239D+00 Exact polarizability: 1.414 0.000 6.630 0.000 0.000 3.841 Approx polarizability: 0.997 0.000 4.890 0.000 0.000 2.794 Full mass-weighted force constant matrix: Low frequencies --- -55.6676 -55.3701 -54.6396 0.0008 0.0013 0.0029 Low frequencies --- 1736.5233 3991.0845 4148.0569 Diagonal vibrational polarizability: 0.0000000 0.0850198 1.1037178 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -10.7904615 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 A1 B2 Frequencies -- 1736.5233 3991.0845 4148.0569 Red. masses -- 1.0915 1.0371 1.0887 Frc consts -- 1.9393 9.7327 11.0373 IR Inten -- 123.1149 2.9652 54.3596 Raman Activ -- 10.6176 90.0390 40.0514 Depolar (P) -- 0.3960 0.2177 0.7500 Depolar (U) -- 0.5673 0.3576 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.07 0.00 2 1 0.00 -0.38 -0.59 0.00 0.61 -0.35 0.00 -0.58 0.40 3 1 0.00 0.38 -0.59 0.00 -0.61 -0.35 0.00 -0.58 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.82312 4.43579 6.25891 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. Rotational temperatures (Kelvin) 47.50859 19.52613 13.83848 Rotational constants (GHZ): 989.91952 406.85901 288.34755 Zero-point vibrational energy 59069.6 (Joules/Mol) 14.11797 (Kcal/Mol) Vibrational temperatures: 2498.47 5742.27 5968.12 (Kelvin) Zero-point correction= 0.022498 (Hartree/Particle) Thermal correction to Energy= 0.025333 Thermal correction to Enthalpy= 0.026277 Thermal correction to Gibbs Free Energy= 0.004926 Sum of electronic and zero-point Energies= -75.962861 Sum of electronic and thermal Energies= -75.960026 Sum of electronic and thermal Enthalpies= -75.959082 Sum of electronic and thermal Free Energies= -75.980433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.897 5.994 44.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.325 Vibrational 14.119 0.032 0.004 Q Log10(Q) Ln(Q) Total Bot 0.542340D-02 -2.265728 -5.217033 Total V=0 0.121005D+09 8.082805 18.611345 Vib (Bot) 0.448298D-10 -10.348433 -23.828148 Vib (V=0) 0.100023D+01 0.000100 0.000229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.402679D+02 1.604959 3.695554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000204102 2 1 0.000000000 0.000175331 -0.000102051 3 1 0.000000000 -0.000175331 -0.000102051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204102 RMS 0.000117364 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) 0.000204( 7) 2 H 0.000000( 2) 0.000175( 5) -0.000102( 8) 3 H 0.000000( 3) -0.000175( 6) -0.000102( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000204102 RMS 0.000117364 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 -0.00020 Y1 0.00000 0.82602 Z1 0.00000 0.00000 0.43937 X2 0.00010 0.00000 0.00000 -0.00011 Y2 0.00000 -0.41301 0.20575 0.00000 0.44408 Z2 0.00000 0.28104 -0.21969 0.00000 -0.24339 X3 0.00010 0.00000 0.00000 0.00001 0.00000 Y3 0.00000 -0.41301 -0.20575 0.00000 -0.03107 Z3 0.00000 -0.28104 -0.21969 0.00000 0.03764 Z2 X3 Y3 Z3 Z2 0.20538 X3 0.00000 -0.00011 Y3 -0.03764 0.00000 0.44408 Z3 0.01431 0.00000 0.24339 0.20538 Eigenvalues --- 0.17896 0.80837 1.13544 Angle between quadratic step and forces= 25.54 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000051 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 0.20184 0.00020 0.00000 0.00008 0.00013 0.20197 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.48347 0.00018 0.00000 0.00028 0.00028 1.48375 Z2 -0.80735 -0.00010 0.00000 -0.00012 -0.00007 -0.80742 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.48347 -0.00018 0.00000 -0.00028 -0.00028 -1.48375 Z3 -0.80735 -0.00010 0.00000 -0.00012 -0.00007 -0.80742 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-6.992458D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq| |3 Zero geometry||0,1|O,0.,0.,0.106808|H,0.,0.785017,-0.427232|H,0.,-0 .785017,-0.427232||Version=IA32W-G03RevD.01|State=1-A1|HF=-75.9853591| RMSD=3.423e-009|RMSF=1.174e-004|ZeroPoint=0.0224984|Thermal=0.0253328| Dipole=0.,0.,-0.9837663|DipoleDeriv=-0.9748085,0.,0.,0.,-0.5499166,0., 0.,0.,-0.4448345,0.4874042,0.,0.,0.,0.2749583,0.0972981,0.,0.1445251,0 .2224172,0.4874042,0.,0.,0.,0.2749583,-0.0972981,0.,-0.1445251,0.22241 72|Polar=1.4139897,0.,6.6299551,0.,0.,3.8409239|PolarDeriv=0.,0.,0.,2. 4048352,0.,0.,0.,0.,0.,0.,4.7497916,0.,-0.5561551,0.,5.8466493,0.,0.,6 .195384,0.,1.758032,0.,-1.2024176,0.,0.,-0.3516591,0.,5.4833465,0.,-2. 3748958,0.7773433,0.2780775,0.,-2.9233247,0.,2.5556583,-3.097692,0.,-1 .758032,0.,-1.2024176,0.,0.,0.3516591,0.,-5.4833465,0.,-2.3748958,-0.7 773433,0.2780775,0.,-2.9233247,0.,-2.5556583,-3.097692|HyperPolar=0.,0 .,0.,0.,-1.1057219,0.,-22.1144646,0.,0.,-12.1370439|PG=C02V [C2(O1),SG V(H2)]|NImag=0||-0.00020224,0.,0.82602424,0.,0.,0.43937270,0.00010112, 0.,0.,-0.00010966,0.,-0.41301212,0.20575266,0.,0.44408444,0.,0.2810372 2,-0.21968635,0.,-0.24339494,0.20537763,0.00010112,0.,0.,0.00000853,0. ,0.,-0.00010966,0.,-0.41301212,-0.20575266,0.,-0.03107232,-0.03764228, 0.,0.44408444,0.,-0.28103722,-0.21968635,0.,0.03764228,0.01430872,0.,0 .24339494,0.20537763||0.,0.,-0.00020410,0.,-0.00017533,0.00010205,0.,0 .00017533,0.00010205|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:11 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk ------------------------------- #hf/6-31G freq guess=checkpoint ------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; ----------------------------------- 3 forward, mode 1, ( 1) 4148.1 cm-1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. -0.00352 0.10681 1 0. 0.81296 -0.44624 1 0. -0.75708 -0.40823 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 8 0 0.000000 -0.003520 0.106808 2 1 0 0.000000 0.812957 -0.446240 3 1 0 0.000000 -0.757077 -0.408225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.986153 0.000000 3 H 0.912747 1.570494 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106993 0.000000 2 1 0 0.782541 -0.493113 0.000000 3 1 0 -0.782541 -0.362834 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 998.0841719 404.6836403 287.9367009 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2679187177 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9824378517 A.U. after 10 cycles Convg = 0.1202D-08 -V/T = 1.9995 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804334. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.95D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804369. There are 12 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 8.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55334 -1.35413 -0.72662 -0.54803 -0.49842 Alpha virt. eigenvalues -- 0.20581 0.30329 1.08981 1.16715 1.17542 Alpha virt. eigenvalues -- 1.20718 1.39388 1.67674 Condensed to atoms (all electrons): 1 2 3 1 O 8.279778 0.262280 0.266360 2 H 0.262280 0.357668 -0.028054 3 H 0.266360 -0.028054 0.361383 Mulliken atomic charges: 1 1 O -0.808417 2 H 0.408106 3 H 0.400311 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.656013 2 H 0.322654 3 H 0.333359 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.9663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0904 Y= -2.4992 Z= 0.0000 Tot= 2.5009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9135 YY= -6.2805 ZZ= -7.1934 XY= -0.2339 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8823 YY= -0.4847 ZZ= -1.3976 XY= -0.2339 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1192 YYY= -1.4945 ZZZ= 0.0000 XYY= 0.1150 XXY= -1.3100 XXZ= 0.0000 XZZ= -0.0619 YZZ= -0.4245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3125 YYYY= -6.0360 ZZZZ= -5.1683 XXXY= -0.0086 XXXZ= 0.0000 YYYX= 0.0132 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6568 XXZZ= -2.0246 YYZZ= -1.9051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0499 N-N= 9.267918717701D+00 E-N=-1.991635488766D+02 KE= 7.602391467169D+01 Symmetry A' KE= 7.146743620804D+01 Symmetry A" KE= 4.556478463654D+00 Exact polarizability: 6.587 -0.627 3.917 0.000 0.000 1.415 Approx polarizability: 4.861 -0.459 2.848 0.000 0.000 0.997 Full mass-weighted force constant matrix: Low frequencies --- -879.1601 -448.2044 -0.0016 0.0015 0.0015 740.7666 Low frequencies --- 1730.5447 3570.2270 4628.5915 Diagonal vibrational polarizability: 0.0933365 1.1530036 0.0000000 Diagonal vibrational hyperpolarizability: 0.5191398 -11.5382264 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 1689.0643 3570.2194 4628.5915 Red. masses -- 1.0923 1.0561 1.0677 Frc consts -- 1.8361 7.9310 13.4774 IR Inten -- 122.6602 19.4825 38.3540 Raman Activ -- 11.1101 77.1000 53.3478 Depolar (P) -- 0.3882 0.3237 0.3738 Depolar (U) -- 0.5593 0.4891 0.5442 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 -0.05 0.03 0.00 0.06 0.03 0.00 2 1 -0.38 -0.56 0.00 0.82 -0.56 0.00 -0.04 0.06 0.00 3 1 0.38 -0.63 0.00 -0.11 0.01 0.00 -0.87 -0.49 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.80821 4.45963 6.26784 X 0.99019 0.13975 0.00000 Y -0.13975 0.99019 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.90043 19.42173 13.81877 Rotational constants (GHZ): 998.08417 404.68364 287.93670 Zero-point vibrational energy 59142.6 (Joules/Mol) 14.13543 (Kcal/Mol) Vibrational temperatures: 2430.18 5136.74 6659.50 (Kelvin) Zero-point correction= 0.022526 (Hartree/Particle) Thermal correction to Energy= 0.025361 Thermal correction to Enthalpy= 0.026305 Thermal correction to Gibbs Free Energy= 0.004300 Sum of electronic and zero-point Energies= -75.959912 Sum of electronic and thermal Energies= -75.957077 Sum of electronic and thermal Enthalpies= -75.956133 Sum of electronic and thermal Free Energies= -75.978138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.914 6.000 46.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.701 Vibrational 14.137 0.038 0.005 Q Log10(Q) Ln(Q) Total Bot 0.105250D-01 -1.977778 -4.554002 Total V=0 0.241852D+09 8.383550 19.303838 Vib (Bot) 0.435309D-10 -10.361203 -23.857551 Vib (V=0) 0.100029D+01 0.000125 0.000289 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.804783D+02 1.905679 4.387988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.069981411 0.006493748 2 1 0.000000000 -0.030504620 0.020578510 3 1 0.000000000 -0.039476791 -0.027072258 ------------------------------------------------------------------- Cartesian Forces: Max 0.069981411 RMS 0.030884908 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.069981( 4) 0.006494( 7) 2 H 0.000000( 2) -0.030505( 5) 0.020579( 8) 3 H 0.000000( 3) -0.039477( 6) -0.027072( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.069981411 RMS 0.030884908 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 -0.00813 Y1 0.00000 0.84788 Z1 0.00000 0.16771 0.44695 X2 -0.01969 0.00000 0.00000 0.01973 Y2 0.00000 -0.32622 0.13235 0.00000 0.35720 Z2 0.00000 0.20773 -0.18630 0.00000 -0.17225 X3 0.02781 0.00000 0.00000 -0.00004 0.00000 Y3 0.00000 -0.52166 -0.30006 0.00000 -0.03098 Z3 0.00000 -0.37544 -0.26065 0.00000 0.03990 Z2 X3 Y3 Z3 Z2 0.17201 X3 0.00000 -0.02777 Y3 -0.03548 0.00000 0.55264 Z3 0.01428 0.00000 0.33554 0.24637 Eigenvalues --- 0.17045 0.69386 1.30886 Angle between quadratic step and forces= 30.85 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.016956 -0.003010 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 -0.00665 0.06998 0.00000 0.02782 0.04478 0.03813 Z1 0.20184 0.00649 0.00000 -0.00494 -0.00795 0.19389 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.53627 -0.03050 0.00000 -0.04265 -0.02569 1.51058 Z2 -0.84327 0.02058 0.00000 0.03355 0.03054 -0.81273 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.43067 -0.03948 0.00000 -0.03604 -0.01909 -1.44976 Z3 -0.77143 -0.02707 0.00000 -0.01958 -0.02259 -0.79403 Item Value Threshold Converged? Maximum Force 0.069981 0.000450 NO RMS Force 0.030885 0.000300 NO Maximum Displacement 0.044777 0.001800 NO RMS Displacement 0.022449 0.001200 NO Predicted change in Energy=-2.929609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||3 forward, mode 1, ( 1) 4148.1 cm-1||0,1|O,0.,-0.003 52,0.106808|H,0.,0.812957,-0.44624|H,0.,-0.757077,-0.408225||Version=I A32W-G03RevD.01|State=1-A'|HF=-75.9824379|RMSD=1.202e-009|RMSF=3.088e- 002|ZeroPoint=0.0225262|Thermal=0.025361|Dipole=0.,0.0223094,-0.983670 5|DipoleDeriv=-0.9755688,0.,0.,0.,-0.5489821,0.0009453,0.,-0.0512871,- 0.4434869,0.4757555,0.,0.,0.,0.2738673,0.0969608,0.,0.1694414,0.218338 7,0.4998133,0.,0.,0.,0.2751148,-0.0979061,0.,-0.1181543,0.2251482|Pola r=1.4154913,0.,6.6515987,0.,-0.465998,3.8526316|PolarDeriv=0.,-0.33660 79,0.,2.4071995,0.,0.,-0.0334366,0.,-0.771623,0.,4.7555124,-0.1000937, -0.553352,0.,5.8504651,0.,-0.6385658,6.2111905,0.,1.9263799,0.,-1.3124 286,0.,0.,-0.33272,0.,5.8714637,0.,-2.5361254,0.8286552,0.2626757,0.,- 2.8891622,0.,2.8712767,-3.3481632,0.,-1.589772,0.,-1.0947708,0.,0.,0.3 661566,0.,-5.0998407,0.,-2.219387,-0.7285615,0.2906764,0.,-2.9613029,0 .,-2.2327109,-2.8630273|HyperPolar=0.,-0.3390952,0.,3.8233534,-1.10309 72,0.,-22.1908911,0.,1.768599,-12.1756897|PG=CS [SG(H2O1)]|NImag=0||-0 .00812522,0.,0.84788280,0.,0.16770581,0.44695201,-0.01968731,0.,0.,0.0 1973070,0.,-0.32622359,0.13235210,0.,0.35719981,0.,0.20773402,-0.18629 770,0.,-0.17225107,0.17201302,0.02781253,0.,0.,-0.00004338,0.,0.,-0.02 776915,0.,-0.52165921,-0.30005791,0.,-0.03097622,-0.03548295,0.,0.5526 3543,0.,-0.37543983,-0.26065431,0.,0.03989897,0.01428468,0.,0.33554085 ,0.24636963||0.,-0.06998141,-0.00649375,0.,0.03050462,-0.02057851,0.,0 .03947679,0.02707226|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:14 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk ------------------------------- #hf/6-31G freq guess=checkpoint ------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; ----------------------------------- 3 forward, mode 2, ( 2) 3991.2 cm-1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10464 1 0. 0.7549 -0.41003 1 0. -0.7549 -0.41003 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 8 0 0.000000 0.000000 0.104640 2 1 0 0.000000 0.754901 -0.410027 3 1 0 0.000000 -0.754901 -0.410027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.913651 0.000000 3 H 0.913651 1.509802 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 8 0 0.000000 0.000000 0.102933 2 1 0 0.000000 0.754901 -0.411734 3 1 0 0.000000 -0.754901 -0.411734 --------------------------------------------------------------------- Rotational constants (GHZ): 1065.8468745 439.9689787 311.4189294 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.6175317615 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (B2) (B1) Virtual (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) 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= 824251. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -75.9824000971 A.U. after 10 cycles Convg = 0.1470D-08 -V/T = 1.9975 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804357. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804392. 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.54675 -1.37287 -0.74831 -0.55375 -0.50095 Alpha virt. eigenvalues -- 0.21559 0.31136 1.12033 1.16670 1.19324 Alpha virt. eigenvalues -- 1.22013 1.40404 1.67882 Condensed to atoms (all electrons): 1 2 3 1 O 8.248455 0.274798 0.274798 2 H 0.274798 0.357247 -0.031071 3 H 0.274798 -0.031071 0.357247 Mulliken atomic charges: 1 1 O -0.798051 2 H 0.399025 3 H 0.399025 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.686395 2 H 0.343197 3 H 0.343197 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.4998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4857 Tot= 2.4857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1130 YY= -3.9861 ZZ= -6.2737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3220 YY= 1.8048 ZZ= -0.4828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5166 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4519 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2094 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.0810 YYYY= -5.0851 ZZZZ= -5.8224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9317 XXZZ= -1.8465 YYZZ= -1.6268 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.617531761484D+00 E-N=-1.999257755637D+02 KE= 7.617115470773D+01 Symmetry A1 KE= 6.802012243446D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.551330138843D+00 Symmetry B2 KE= 3.599702134432D+00 Exact polarizability: 1.475 0.000 5.839 0.000 0.000 3.536 Approx polarizability: 1.035 0.000 4.354 0.000 0.000 2.554 Full mass-weighted force constant matrix: Low frequencies --- -850.4119 -844.8836 -831.3194 0.0015 0.0016 0.0017 Low frequencies --- 1612.0250 4523.7956 4688.9115 Diagonal vibrational polarizability: 0.0000000 0.0777119 1.3994985 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -11.8206300 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 A1 B2 Frequencies -- 1612.0250 4523.7956 4688.9105 Red. masses -- 1.0902 1.0383 1.0886 Frc consts -- 1.6691 12.5190 14.1018 IR Inten -- 134.5011 5.0294 63.4890 Raman Activ -- 8.7201 72.4346 33.4154 Depolar (P) -- 0.3966 0.2163 0.7500 Depolar (U) -- 0.5680 0.3556 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.39 -0.59 0.00 0.61 -0.36 0.00 -0.58 0.40 3 1 0.00 0.39 -0.59 0.00 -0.61 -0.36 0.00 -0.58 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.69325 4.10197 5.79522 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. Rotational temperatures (Kelvin) 51.15252 21.11516 14.94573 Rotational constants (GHZ): 1065.84687 439.96898 311.41893 Zero-point vibrational energy 64746.3 (Joules/Mol) 15.47473 (Kcal/Mol) Vibrational temperatures: 2319.34 6508.73 6746.29 (Kelvin) Zero-point correction= 0.024661 (Hartree/Particle) Thermal correction to Energy= 0.027496 Thermal correction to Enthalpy= 0.028440 Thermal correction to Gibbs Free Energy= 0.007196 Sum of electronic and zero-point Energies= -75.957740 Sum of electronic and thermal Energies= -75.954904 Sum of electronic and thermal Enthalpies= -75.953960 Sum of electronic and thermal Free Energies= -75.975204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.254 6.012 44.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.097 Vibrational 15.477 0.050 0.007 Q Log10(Q) Ln(Q) Total Bot 0.489884D-03 -3.309907 -7.621343 Total V=0 0.107928D+09 8.033136 18.496979 Vib (Bot) 0.454087D-11 -11.342861 -26.117903 Vib (V=0) 0.100042D+01 0.000182 0.000418 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.359094D+02 1.555208 3.580998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.045532574 2 1 0.000000000 0.039348129 -0.022766287 3 1 0.000000000 -0.039348129 -0.022766287 ------------------------------------------------------------------- Cartesian Forces: Max 0.045532574 RMS 0.026260180 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) 0.045533( 7) 2 H 0.000000( 2) 0.039348( 5) -0.022766( 8) 3 H 0.000000( 3) -0.039348( 6) -0.022766( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.045532574 RMS 0.026260180 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 -0.04682 Y1 0.00000 1.04098 Z1 0.00000 0.00000 0.51458 X2 0.02341 0.00000 0.00000 -0.02550 Y2 0.00000 -0.52049 0.28823 0.00000 0.55520 Z2 0.00000 0.37081 -0.25729 0.00000 -0.32952 X3 0.02341 0.00000 0.00000 0.00209 0.00000 Y3 0.00000 -0.52049 -0.28823 0.00000 -0.03471 Z3 0.00000 -0.37081 -0.25729 0.00000 0.04129 Z2 X3 Y3 Z3 Z2 0.24126 X3 0.00000 -0.02550 Y3 -0.04129 0.00000 0.55520 Z3 0.01603 0.00000 0.32952 0.24126 Eigenvalues --- 0.15475 1.03500 1.44894 Angle between quadratic step and forces= 27.98 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.007675 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 0.19774 0.04553 0.00000 0.01259 0.02027 0.21801 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.42656 0.03935 0.00000 0.05185 0.05185 1.47840 Z2 -0.77484 -0.02277 0.00000 -0.01781 -0.01013 -0.78497 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.42656 -0.03935 0.00000 -0.05185 -0.05185 -1.47840 Z3 -0.77484 -0.02277 0.00000 -0.01781 -0.01013 -0.78497 Item Value Threshold Converged? Maximum Force 0.045533 0.000450 NO RMS Force 0.026260 0.000300 NO Maximum Displacement 0.051846 0.001800 NO RMS Displacement 0.025803 0.001200 NO Predicted change in Energy=-2.732221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||3 forward, mode 2, ( 2) 3991.2 cm-1||0,1|O,0.,0.,0.1 0464|H,0.,0.754901,-0.410027|H,0.,-0.754901,-0.410027||Version=IA32W-G 03RevD.01|State=1-A1|HF=-75.9824001|RMSD=1.470e-009|RMSF=2.626e-002|Ze roPoint=0.0246606|Thermal=0.0274962|Dipole=0.,0.,-0.9779659|DipoleDeri v=-1.0055381,0.,0.,0.,-0.5810545,0.,0.,0.,-0.4725924,0.5027691,0.,0.,0 .,0.2905272,0.09618,0.,0.1446996,0.2362962,0.5027691,0.,0.,0.,0.290527 2,-0.09618,0.,-0.1446996,0.2362962|Polar=1.4748702,0.,5.8390867,0.,0., 3.5355177|PolarDeriv=0.,0.,0.,2.1187441,0.,0.,0.,0.,0.,0.,4.3785503,0. ,-0.567586,0.,5.3035983,0.,0.,5.731209,0.,1.5296336,0.,-1.059372,0.,0. ,-0.3550132,0.,4.8371523,0.,-2.1892752,0.7530131,0.283793,0.,-2.651799 2,0.,2.2999649,-2.8656045,0.,-1.5296336,0.,-1.059372,0.,0.,0.3550132,0 .,-4.8371523,0.,-2.1892752,-0.7530131,0.283793,0.,-2.6517992,0.,-2.299 9649,-2.8656045|HyperPolar=0.,0.,0.,0.,-1.250468,0.,-18.5751358,0.,0., -10.9736075|PG=C02V [C2(O1),SGV(H2)]|NImag=0||-0.04681629,0.,1.0409832 0,0.,0.,0.51457917,0.02340815,0.,0.,-0.02549537,0.,-0.52049160,0.28823 418,0.,0.55520338,0.,0.37081319,-0.25728959,0.,-0.32952369,0.24125769, 0.02340815,0.,0.,0.00208723,0.,0.,-0.02549537,0.,-0.52049160,-0.288234 18,0.,-0.03471178,-0.04128951,0.,0.55520338,0.,-0.37081319,-0.25728959 ,0.,0.04128951,0.01603189,0.,0.32952369,0.24125769||0.,0.,-0.04553257, 0.,-0.03934813,0.02276629,0.,0.03934813,0.02276629|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:17 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk ------------------------------- #hf/6-31G freq guess=checkpoint ------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; ----------------------------------- 3 forward, mode 3, ( 3) 1736.6 cm-1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10323 1 0. 0.80327 -0.39885 1 0. -0.80327 -0.39885 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 8 0 0.000000 0.000000 0.103232 2 1 0 0.000000 0.803274 -0.398851 3 1 0 0.000000 -0.803274 -0.398851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947278 0.000000 3 H 0.947278 1.606548 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 8 0 0.000000 0.000000 0.100417 2 1 0 0.000000 0.803274 -0.401666 3 1 0 0.000000 -0.803274 -0.401666 --------------------------------------------------------------------- Rotational constants (GHZ): 1119.9443094 388.5748047 288.4830144 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2674516716 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (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= 824251. SCF Done: E(RHF) = -75.9848632438 A.U. after 9 cycles Convg = 0.4585D-08 -V/T = 1.9996 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804357. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804392. 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 4.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.54944 -1.34886 -0.73457 -0.54023 -0.49615 Alpha virt. eigenvalues -- 0.20799 0.30399 1.13390 1.13936 1.16894 Alpha virt. eigenvalues -- 1.20284 1.39463 1.66649 Condensed to atoms (all electrons): 1 2 3 1 O 8.293860 0.265499 0.265499 2 H 0.265499 0.347684 -0.025611 3 H 0.265499 -0.025611 0.347684 Mulliken atomic charges: 1 1 O -0.824857 2 H 0.412428 3 H 0.412428 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.690163 2 H 0.345082 3 H 0.345082 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.9073 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.4122 Tot= 2.4122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1941 YY= -3.7008 ZZ= -6.4003 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4290 YY= 2.0643 ZZ= -0.6352 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4010 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4134 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3144 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1696 YYYY= -5.1095 ZZZZ= -5.9361 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0309 XXZZ= -1.8776 YYZZ= -1.6798 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.267451671625D+00 E-N=-1.991824827548D+02 KE= 7.601632742299D+01 Symmetry A1 KE= 6.797402734453D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.546257692334D+00 Symmetry B2 KE= 3.496042386118D+00 Exact polarizability: 1.423 0.000 6.661 0.000 0.000 3.533 Approx polarizability: 1.003 0.000 4.959 0.000 0.000 2.540 Full mass-weighted force constant matrix: Low frequencies --- -425.1130 -0.0010 0.0009 0.0013 63.6109 262.8044 Low frequencies --- 1660.1526 4003.1828 4196.0145 Diagonal vibrational polarizability: 0.0000000 0.1197051 1.3979769 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -11.9553897 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 A1 B2 Frequencies -- 1660.1526 4003.1828 4195.9338 Red. masses -- 1.0944 1.0345 1.0929 Frc consts -- 1.7771 9.7676 11.3368 IR Inten -- 142.5133 3.8396 78.3135 Raman Activ -- 9.4826 89.8430 34.7479 Depolar (P) -- 0.3802 0.2306 0.7500 Depolar (U) -- 0.5509 0.3748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.08 0.00 2 1 0.00 -0.37 -0.60 0.00 0.62 -0.33 0.00 -0.60 0.37 3 1 0.00 0.37 -0.60 0.00 -0.62 -0.33 0.00 -0.60 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.61146 4.64451 6.25597 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. Rotational temperatures (Kelvin) 53.74879 18.64863 13.84499 Rotational constants (GHZ): 1119.94431 388.57480 288.48301 Zero-point vibrational energy 58971.5 (Joules/Mol) 14.09453 (Kcal/Mol) Vibrational temperatures: 2388.59 5759.68 6037.01 (Kelvin) Zero-point correction= 0.022461 (Hartree/Particle) Thermal correction to Energy= 0.025296 Thermal correction to Enthalpy= 0.026240 Thermal correction to Gibbs Free Energy= 0.004925 Sum of electronic and zero-point Energies= -75.962402 Sum of electronic and thermal Energies= -75.959567 Sum of electronic and thermal Enthalpies= -75.958623 Sum of electronic and thermal Free Energies= -75.979938 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.874 6.004 44.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.247 Vibrational 14.096 0.042 0.006 Q Log10(Q) Ln(Q) Total Bot 0.542726D-02 -2.265419 -5.216320 Total V=0 0.116395D+09 8.065933 18.572498 Vib (Bot) 0.466436D-10 -10.331208 -23.788486 Vib (V=0) 0.100033D+01 0.000144 0.000332 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.387296D+02 1.588043 3.656604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.011615671 2 1 0.000000000 -0.003998567 -0.005807836 3 1 0.000000000 0.003998567 -0.005807836 ------------------------------------------------------------------- Cartesian Forces: Max 0.011615671 RMS 0.005102971 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) 0.011616( 7) 2 H 0.000000( 2) -0.003999( 5) -0.005808( 8) 3 H 0.000000( 3) 0.003999( 6) -0.005808( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.011615671 RMS 0.005102971 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 -0.01224 Y1 0.00000 0.87906 Z1 0.00000 0.00000 0.40767 X2 0.00612 0.00000 0.00000 -0.00174 Y2 0.00000 -0.43953 0.20535 0.00000 0.46317 Z2 0.00000 0.27855 -0.20383 0.00000 -0.24195 X3 0.00612 0.00000 0.00000 -0.00438 0.00000 Y3 0.00000 -0.43953 -0.20535 0.00000 -0.02364 Z3 0.00000 -0.27855 -0.20383 0.00000 0.03660 Z2 X3 Y3 Z3 Z2 0.19029 X3 0.00000 -0.00174 Y3 -0.03660 0.00000 0.46317 Z3 0.01355 0.00000 0.24195 0.19029 Eigenvalues --- 0.16741 0.79461 1.18510 Angle between quadratic step and forces= 30.14 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.016142 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 0.19508 0.01162 0.00000 0.02649 0.04263 0.23771 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.51797 -0.00400 0.00000 -0.03519 -0.03519 1.48278 Z2 -0.75372 -0.00581 0.00000 -0.03746 -0.02131 -0.77503 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.51797 0.00400 0.00000 0.03519 0.03519 -1.48278 Z3 -0.75372 -0.00581 0.00000 -0.03746 -0.02131 -0.77503 Item Value Threshold Converged? Maximum Force 0.011616 0.000450 NO RMS Force 0.005103 0.000300 NO Maximum Displacement 0.042628 0.001800 NO RMS Displacement 0.024041 0.001200 NO Predicted change in Energy=-5.120607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||3 forward, mode 3, ( 3) 1736.6 cm-1||0,1|O,0.,0.,0.1 03232|H,0.,0.803274,-0.398851|H,0.,-0.803274,-0.398851||Version=IA32W- G03RevD.01|State=1-A1|HF=-75.9848632|RMSD=4.585e-009|RMSF=5.103e-003|Z eroPoint=0.0224611|Thermal=0.0252961|Dipole=0.,0.,-0.9490147|DipoleDer iv=-1.0002269,0.,0.,0.,-0.584384,0.,0.,0.,-0.4858789,0.5001135,0.,0.,0 .,0.292192,0.0958759,0.,0.1299604,0.2429395,0.5001135,0.,0.,0.,0.29219 2,-0.0958759,0.,-0.1299604,0.2429395|Polar=1.4226157,0.,6.661416,0.,0. ,3.5332889|PolarDeriv=0.,0.,0.,2.2245727,0.,0.,0.,0.,0.,0.,4.4462922,0 .,-0.5428057,0.,5.7995822,0.,0.,5.6910262,0.,1.7255965,0.,-1.1122863,0 .,0.,-0.3604898,0.,5.6202905,0.,-2.2231461,0.7058544,0.2714029,0.,-2.8 997911,0.,2.4199347,-2.8455131,0.,-1.7255965,0.,-1.1122863,0.,0.,0.360 4898,0.,-5.6202905,0.,-2.2231461,-0.7058544,0.2714029,0.,-2.8997911,0. ,-2.4199347,-2.8455131|HyperPolar=0.,0.,0.,0.,-1.0756616,0.,-21.287542 7,0.,0.,-10.8495174|PG=C02V [C2(O1),SGV(H2)]|NImag=0||-0.01224250,0.,0 .87906054,0.,0.,0.40766526,0.00612125,0.,0.,-0.00174355,0.,-0.43953027 ,0.20535012,0.,0.46316684,0.,0.27855259,-0.20383263,0.,-0.24195135,0.1 9028745,0.00612125,0.,0.,-0.00437770,0.,0.,-0.00174355,0.,-0.43953027, -0.20535012,0.,-0.02363657,-0.03660123,0.,0.46316684,0.,-0.27855259,-0 .20383263,0.,0.03660123,0.01354518,0.,0.24195135,0.19028745||0.,0.,-0. 01161567,0.,0.00399857,0.00580784,0.,-0.00399857,0.00580784|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:20 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 1832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk ------------------------------- #hf/6-31G freq guess=checkpoint ------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; -------------------------------- 3 back, mode 1, ( 1) 4148.1 cm-1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0.00352 0.10681 1 0. 0.75708 -0.40823 1 0. -0.81296 -0.44624 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 8 0 0.000000 0.003520 0.106808 2 1 0 0.000000 0.757077 -0.408225 3 1 0 0.000000 -0.812957 -0.446240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.912747 0.000000 3 H 0.986153 1.570494 0.000000 Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.106993 0.000000 2 1 0 0.782541 -0.362834 0.000000 3 1 0 -0.782541 -0.493113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 998.0841719 404.6836403 287.9367009 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2679187177 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 11 2 NBsUse= 13 1.00D-06 NBFU= 11 2 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A') 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= 824238. SCF Done: E(RHF) = -75.9824378517 A.U. after 10 cycles Convg = 0.1683D-08 -V/T = 1.9995 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804334. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 5.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804369. There are 12 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 5 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 9.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 3.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.55334 -1.35413 -0.72662 -0.54803 -0.49842 Alpha virt. eigenvalues -- 0.20581 0.30329 1.08981 1.16715 1.17542 Alpha virt. eigenvalues -- 1.20718 1.39388 1.67674 Condensed to atoms (all electrons): 1 2 3 1 O 8.279778 0.266360 0.262280 2 H 0.266360 0.361383 -0.028054 3 H 0.262280 -0.028054 0.357668 Mulliken atomic charges: 1 1 O -0.808417 2 H 0.400311 3 H 0.408106 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.656013 2 H 0.333359 3 H 0.322654 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 18.9663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0904 Y= -2.4992 Z= 0.0000 Tot= 2.5009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9135 YY= -6.2805 ZZ= -7.1934 XY= 0.2339 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8823 YY= -0.4847 ZZ= -1.3976 XY= 0.2339 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1192 YYY= -1.4945 ZZZ= 0.0000 XYY= -0.1150 XXY= -1.3100 XXZ= 0.0000 XZZ= 0.0619 YZZ= -0.4245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3125 YYYY= -6.0360 ZZZZ= -5.1683 XXXY= 0.0086 XXXZ= 0.0000 YYYX= -0.0132 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6568 XXZZ= -2.0246 YYZZ= -1.9051 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0499 N-N= 9.267918717701D+00 E-N=-1.991635488797D+02 KE= 7.602391467379D+01 Symmetry A' KE= 7.146743621537D+01 Symmetry A" KE= 4.556478458415D+00 Exact polarizability: 6.587 0.627 3.917 0.000 0.000 1.415 Approx polarizability: 4.861 0.459 2.848 0.000 0.000 0.997 Full mass-weighted force constant matrix: Low frequencies --- -879.1601 -448.2044 0.0015 0.0024 0.0026 740.7666 Low frequencies --- 1730.5447 3570.2270 4628.5915 Diagonal vibrational polarizability: 0.0933365 1.1530036 0.0000000 Diagonal vibrational hyperpolarizability: -0.5191398 -11.5382264 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 1689.0643 3570.2194 4628.5915 Red. masses -- 1.0923 1.0561 1.0677 Frc consts -- 1.8361 7.9310 13.4774 IR Inten -- 122.6602 19.4825 38.3540 Raman Activ -- 11.1101 77.1000 53.3478 Depolar (P) -- 0.3882 0.3237 0.3738 Depolar (U) -- 0.5593 0.4891 0.5442 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 0.00 0.05 0.03 0.00 0.06 -0.03 0.00 2 1 -0.38 -0.63 0.00 0.11 0.01 0.00 -0.87 0.49 0.00 3 1 0.38 -0.56 0.00 -0.82 -0.56 0.00 -0.04 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.80821 4.45963 6.26784 X 0.99019 -0.13975 0.00000 Y 0.13975 0.99019 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 47.90043 19.42173 13.81877 Rotational constants (GHZ): 998.08417 404.68364 287.93670 Zero-point vibrational energy 59142.6 (Joules/Mol) 14.13543 (Kcal/Mol) Vibrational temperatures: 2430.18 5136.74 6659.50 (Kelvin) Zero-point correction= 0.022526 (Hartree/Particle) Thermal correction to Energy= 0.025361 Thermal correction to Enthalpy= 0.026305 Thermal correction to Gibbs Free Energy= 0.004300 Sum of electronic and zero-point Energies= -75.959912 Sum of electronic and thermal Energies= -75.957077 Sum of electronic and thermal Enthalpies= -75.956133 Sum of electronic and thermal Free Energies= -75.978138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.914 6.000 46.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 11.701 Vibrational 14.137 0.038 0.005 Q Log10(Q) Ln(Q) Total Bot 0.105250D-01 -1.977778 -4.554002 Total V=0 0.241852D+09 8.383550 19.303838 Vib (Bot) 0.435309D-10 -10.361203 -23.857551 Vib (V=0) 0.100029D+01 0.000125 0.000289 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.804783D+02 1.905679 4.387988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 -0.069981411 0.006493748 2 1 0.000000000 0.039476791 -0.027072258 3 1 0.000000000 0.030504620 0.020578510 ------------------------------------------------------------------- Cartesian Forces: Max 0.069981411 RMS 0.030884908 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) -0.069981( 4) 0.006494( 7) 2 H 0.000000( 2) 0.039477( 5) -0.027072( 8) 3 H 0.000000( 3) 0.030505( 6) 0.020579( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.069981411 RMS 0.030884908 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 -0.00813 Y1 0.00000 0.84788 Z1 0.00000 -0.16771 0.44695 X2 0.02781 0.00000 0.00000 -0.02777 Y2 0.00000 -0.52166 0.30006 0.00000 0.55264 Z2 0.00000 0.37544 -0.26065 0.00000 -0.33554 X3 -0.01969 0.00000 0.00000 -0.00004 0.00000 Y3 0.00000 -0.32622 -0.13235 0.00000 -0.03098 Z3 0.00000 -0.20773 -0.18630 0.00000 0.03548 Z2 X3 Y3 Z3 Z2 0.24637 X3 0.00000 0.01973 Y3 -0.03990 0.00000 0.35720 Z3 0.01428 0.00000 0.17225 0.17201 Eigenvalues --- 0.17045 0.69386 1.30886 Angle between quadratic step and forces= 30.85 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.016956 -0.003010 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 0.00665 -0.06998 0.00000 -0.02782 -0.04478 -0.03813 Z1 0.20184 0.00649 0.00000 -0.00494 -0.00795 0.19389 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.43067 0.03948 0.00000 0.03604 0.01909 1.44976 Z2 -0.77143 -0.02707 0.00000 -0.01958 -0.02259 -0.79403 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.53627 0.03050 0.00000 0.04265 0.02569 -1.51058 Z3 -0.84327 0.02058 0.00000 0.03355 0.03054 -0.81273 Item Value Threshold Converged? Maximum Force 0.069981 0.000450 NO RMS Force 0.030885 0.000300 NO Maximum Displacement 0.044777 0.001800 NO RMS Displacement 0.022449 0.001200 NO Predicted change in Energy=-2.929609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||3 back, mode 1, ( 1) 4148.1 cm-1||0,1|O,0.,0.00352,0 .106808|H,0.,0.757077,-0.408225|H,0.,-0.812957,-0.44624||Version=IA32W -G03RevD.01|State=1-A'|HF=-75.9824379|RMSD=1.683e-009|RMSF=3.088e-002| ZeroPoint=0.0225262|Thermal=0.025361|Dipole=0.,-0.0223094,-0.9836705|D ipoleDeriv=-0.9755688,0.,0.,0.,-0.5489821,-0.0009453,0.,0.0512871,-0.4 434869,0.4998133,0.,0.,0.,0.2751148,0.0979061,0.,0.1181543,0.2251482,0 .4757555,0.,0.,0.,0.2738673,-0.0969608,0.,-0.1694414,0.2183387|Polar=1 .4154913,0.,6.6515987,0.,0.465998,3.8526316|PolarDeriv=0.,0.3366079,0. ,2.4071995,0.,0.,0.0334366,0.,0.771623,0.,4.7555124,0.1000937,-0.55335 2,0.,5.8504651,0.,0.6385658,6.2111905,0.,1.589772,0.,-1.0947708,0.,0., -0.3661566,0.,5.0998407,0.,-2.219387,0.7285615,0.2906764,0.,-2.9613029 ,0.,2.2327109,-2.8630273,0.,-1.9263799,0.,-1.3124286,0.,0.,0.33272,0., -5.8714637,0.,-2.5361254,-0.8286552,0.2626757,0.,-2.8891622,0.,-2.8712 767,-3.3481632|HyperPolar=0.,0.3390952,0.,-3.8233534,-1.1030972,0.,-22 .1908911,0.,-1.7685991,-12.1756897|PG=CS [SG(H2O1)]|NImag=0||-0.008125 22,0.,0.84788280,0.,-0.16770581,0.44695201,0.02781253,0.,0.,-0.0277691 5,0.,-0.52165921,0.30005791,0.,0.55263543,0.,0.37543983,-0.26065431,0. ,-0.33554085,0.24636963,-0.01968731,0.,0.,-0.00004338,0.,0.,0.01973070 ,0.,-0.32622359,-0.13235210,0.,-0.03097622,-0.03989897,0.,0.35719981,0 .,-0.20773402,-0.18629770,0.,0.03548295,0.01428468,0.,0.17225107,0.172 01302||0.,0.06998141,-0.00649375,0.,-0.03947679,0.02707226,0.,-0.03050 462,-0.02057851|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:23 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 3204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk ------------------------------- #hf/6-31G freq guess=checkpoint ------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; -------------------------------- 3 back, mode 2, ( 2) 3991.2 cm-1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.10898 1 0. 0.81513 -0.44444 1 0. -0.81513 -0.44444 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 8 0 0.000000 0.000000 0.108976 2 1 0 0.000000 0.815133 -0.444437 3 1 0 0.000000 -0.815133 -0.444437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.985245 0.000000 3 H 0.985245 1.630266 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 8 0 0.000000 0.000000 0.110683 2 1 0 0.000000 0.815133 -0.442730 3 1 0 0.000000 -0.815133 -0.442730 --------------------------------------------------------------------- Rotational constants (GHZ): 921.8255636 377.3506536 267.7477269 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9182298271 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (B2) (B1) Virtual (B2) (B2) (B2) (B1) (B2) (B2) (B2) (B2) 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= 824251. A guess orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -75.9829105507 A.U. after 10 cycles Convg = 0.2849D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804357. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804392. 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 7.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.56014 -1.33420 -0.70576 -0.54283 -0.49608 Alpha virt. eigenvalues -- 0.19776 0.29374 1.08881 1.11501 1.16745 Alpha virt. eigenvalues -- 1.21011 1.38158 1.67241 Condensed to atoms (all electrons): 1 2 3 1 O 8.308934 0.254461 0.254461 2 H 0.254461 0.361834 -0.025224 3 H 0.254461 -0.025224 0.361834 Mulliken atomic charges: 1 1 O -0.817857 2 H 0.408928 3 H 0.408928 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.626045 2 H 0.313022 3 H 0.313022 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.4383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5121 Tot= 2.5121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2739 YY= -3.8078 ZZ= -6.3268 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4711 YY= 1.9951 ZZ= -0.5240 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4415 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4030 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4283 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2558 YYYY= -5.5447 ZZZZ= -6.2291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1314 XXZZ= -1.9526 YYZZ= -1.7060 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.918229827078D+00 E-N=-1.984006490515D+02 KE= 7.587638761159D+01 Symmetry A1 KE= 6.790492513185D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.562060032154D+00 Symmetry B2 KE= 3.409402447588D+00 Exact polarizability: 1.354 0.000 7.518 0.000 0.000 4.166 Approx polarizability: 0.959 0.000 5.483 0.000 0.000 3.055 Full mass-weighted force constant matrix: Low frequencies --- -0.0024 -0.0021 -0.0011 696.3619 713.0066 719.7262 Low frequencies --- 1805.2168 3510.5083 3662.5459 Diagonal vibrational polarizability: 0.0000000 0.0901865 0.9329472 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -10.4319539 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 A1 B2 Frequencies -- 1805.2168 3510.5083 3662.5435 Red. masses -- 1.0932 1.0356 1.0888 Frc consts -- 2.0989 7.5192 8.6056 IR Inten -- 112.6454 1.2469 44.9546 Raman Activ -- 12.7460 110.9320 47.6410 Depolar (P) -- 0.3915 0.2197 0.7500 Depolar (U) -- 0.5627 0.3602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.07 0.00 2 1 0.00 -0.37 -0.60 0.00 0.62 -0.34 0.00 -0.58 0.40 3 1 0.00 0.37 -0.60 0.00 -0.62 -0.34 0.00 -0.58 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1.95779 4.78266 6.74045 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. Rotational temperatures (Kelvin) 44.24060 18.10995 12.84985 Rotational constants (GHZ): 921.82556 377.35065 267.74773 Zero-point vibrational energy 53702.0 (Joules/Mol) 12.83508 (Kcal/Mol) Vibrational temperatures: 2597.30 5050.83 5269.58 (Kelvin) Zero-point correction= 0.020454 (Hartree/Particle) Thermal correction to Energy= 0.023288 Thermal correction to Enthalpy= 0.024232 Thermal correction to Gibbs Free Energy= 0.002777 Sum of electronic and zero-point Energies= -75.962457 Sum of electronic and thermal Energies= -75.959623 Sum of electronic and thermal Enthalpies= -75.958678 Sum of electronic and thermal Free Energies= -75.980133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.613 5.987 45.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.544 Vibrational 12.836 0.025 0.003 Q Log10(Q) Ln(Q) Total Bot 0.527873D-01 -1.277471 -2.941486 Total V=0 0.135113D+09 8.130697 18.721621 Vib (Bot) 0.390754D-09 -9.408096 -21.662942 Vib (V=0) 0.100016D+01 0.000072 0.000165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.449655D+02 1.652879 3.805894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000001 -0.034354161 2 1 0.000000000 -0.030432569 0.017177081 3 1 0.000000000 0.030432568 0.017177081 ------------------------------------------------------------------- Cartesian Forces: Max 0.034354161 RMS 0.020062666 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) -0.034354( 7) 2 H 0.000000( 2) -0.030433( 5) 0.017177( 8) 3 H 0.000000( 3) 0.030433( 6) 0.017177( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.034354161 RMS 0.020062666 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 0.03285 Y1 0.00000 0.65385 Z1 0.00000 0.00000 0.37768 X2 -0.01642 0.00000 0.00000 0.01809 Y2 0.00000 -0.32693 0.14211 0.00000 0.35430 Z2 0.00000 0.21081 -0.18884 0.00000 -0.17646 X3 -0.01642 0.00000 0.00000 -0.00167 0.00000 Y3 0.00000 -0.32693 -0.14211 0.00000 -0.02737 Z3 0.00000 -0.21081 -0.18884 0.00000 0.03435 Z2 X3 Y3 Z3 Z2 0.17586 X3 0.00000 0.01809 Y3 -0.03435 0.00000 0.35430 Z3 0.01298 0.00000 0.17646 0.17586 Eigenvalues --- 0.19202 0.62991 0.88633 Angle between quadratic step and forces= 25.42 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.010858 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 0.20593 -0.03435 0.00000 -0.01782 -0.02867 0.17726 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.54038 -0.03043 0.00000 -0.06372 -0.06372 1.47666 Z2 -0.83986 0.01718 0.00000 0.02520 0.01434 -0.82553 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.54038 0.03043 0.00000 0.06372 0.06372 -1.47666 Z3 -0.83986 0.01718 0.00000 0.02520 0.01434 -0.82553 Item Value Threshold Converged? Maximum Force 0.034354 0.000450 NO RMS Force 0.020063 0.000300 NO Maximum Displacement 0.063720 0.001800 NO RMS Displacement 0.032238 0.001200 NO Predicted change in Energy=-2.677976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||3 back, mode 2, ( 2) 3991.2 cm-1||0,1|O,0.,0.,0.1089 76|H,0.,0.815133,-0.444437|H,0.,-0.815133,-0.444437||Version=IA32W-G03 RevD.01|State=1-A1|HF=-75.9829106|RMSD=2.849e-009|RMSF=2.006e-002|Zero Point=0.020454|Thermal=0.0232879|Dipole=0.,0.,-0.9883182|DipoleDeriv=- 0.9450364,0.,0.,0.,-0.5165013,0.,0.,0.,-0.4165971,0.4725182,0.,0.,0.,0 .2582506,0.1000727,0.,0.1454713,0.2082986,0.4725182,0.,0.,0.,0.2582506 ,-0.1000727,0.,-0.1454713,0.2082986|Polar=1.3544373,0.,7.5176992,0.,0. ,4.166033|PolarDeriv=0.,0.,0.,2.6884665,0.,0.,0.,0.,0.,0.,5.1309616,0. ,-0.5360521,0.,6.4073426,0.,0.,6.6480534,0.,2.0005678,0.,-1.3442332,0. ,0.,-0.3420997,0.,6.1837493,0.,-2.5654808,0.8036674,0.268026,0.,-3.203 6713,0.,2.8297016,-3.3240267,0.,-2.0005678,0.,-1.3442332,0.,0.,0.34209 97,0.,-6.1837493,0.,-2.5654808,-0.8036674,0.268026,0.,-3.2036713,0.,-2 .8297016,-3.3240267|HyperPolar=0.,0.,0.,0.,-0.973979,0.,-26.0652137,0. ,0.,-13.3465372|PG=C02V [C2(O1),SGV(H2)]|NImag=0||0.03284968,0.,0.6538 5330,0.,0.,0.37767526,-0.01642484,0.,0.,0.01809070,0.,-0.32692665,0.14 210525,0.,0.35430104,0.,0.21080700,-0.18883763,0.,-0.17645612,0.175858 01,-0.01642484,0.,0.,-0.00166586,0.,0.,0.01809070,0.,-0.32692665,-0.14 210525,0.,-0.02737439,-0.03435087,0.,0.35430104,0.,-0.21080700,-0.1888 3763,0.,0.03435087,0.01297962,0.,0.17645613,0.17585801||0.,0.,0.034354 16,0.,0.03043257,-0.01717708,0.,-0.03043257,-0.01717708|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:26 2010. Initial command: c:/g03w\l1.exe .\gxx.inp G.OUT /scrdir=.\ Entering Link 1 = c:/g03w\l1.exe PID= 2820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. 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 03, Revision D.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-G03RevD.01 13-Oct-2005 25-Mar-2010 ****************************************** %chk=1.chk ------------------------------- #hf/6-31G freq guess=checkpoint ------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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; -------------------------------- 3 back, mode 3, ( 3) 1736.6 cm-1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 8 0. 0. 0.11038 1 0. 0.76676 -0.45561 1 0. -0.76676 -0.45561 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 8 0 0.000000 0.000000 0.110384 2 1 0 0.000000 0.766760 -0.455613 3 1 0 0.000000 -0.766760 -0.455613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.953034 0.000000 3 H 0.953034 1.533520 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V 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 8 0 0.000000 0.000000 0.113199 2 1 0 0.000000 0.766760 -0.452798 3 1 0 0.000000 -0.766760 -0.452798 --------------------------------------------------------------------- Rotational constants (GHZ): 881.2907313 426.4647701 287.3927494 Standard basis: 6-31G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 30 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2291603284 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the checkpoint file: 1.chk Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (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= 824251. SCF Done: E(RHF) = -75.9848370165 A.U. after 9 cycles Convg = 0.3864D-08 -V/T = 1.9997 S**2 = 0.0000 Range of M.O.s used for correlation: 1 13 NBasis= 13 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 13 NOA= 5 NOB= 5 NVA= 8 NVB= 8 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 804357. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 804392. 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. 9 vectors were produced by pass 2. 8 vectors were produced by pass 3. 4 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 5.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 4.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55758 -1.35567 -0.71713 -0.55618 -0.50032 Alpha virt. eigenvalues -- 0.20539 0.30143 1.07485 1.16545 1.18255 Alpha virt. eigenvalues -- 1.20927 1.38344 1.68801 Condensed to atoms (all electrons): 1 2 3 1 O 8.274765 0.261913 0.261913 2 H 0.261913 0.369274 -0.030482 3 H 0.261913 -0.030482 0.369274 Mulliken atomic charges: 1 1 O -0.798591 2 H 0.399295 3 H 0.399295 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 O -0.624971 2 H 0.312486 3 H 0.312486 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 2 H 0.000000 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 19.0370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.5830 Tot= 2.5830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1983 YY= -4.0947 ZZ= -6.2026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3665 YY= 1.7372 ZZ= -0.3707 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5598 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4412 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1710 YYYY= -5.5007 ZZZZ= -6.1163 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0280 XXZZ= -1.9231 YYZZ= -1.6601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.229160328377D+00 E-N=-1.990629276768D+02 KE= 7.600869624750D+01 Symmetry A1 KE= 6.793960450155D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.564137937602D+00 Symmetry B2 KE= 3.504953808351D+00 Exact polarizability: 1.404 0.000 6.611 0.000 0.000 4.175 Approx polarizability: 0.990 0.000 4.822 0.000 0.000 3.081 Full mass-weighted force constant matrix: Low frequencies --- -267.8877 -0.0027 -0.0025 0.0005 95.7823 423.0610 Low frequencies --- 1796.9073 3959.9154 4079.3164 Diagonal vibrational polarizability: 0.0000000 0.0563299 0.8938541 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -9.9438177 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 A1 B2 Frequencies -- 1796.9073 3959.9154 4079.2146 Red. masses -- 1.0889 1.0394 1.0845 Frc consts -- 2.0716 9.6029 10.6320 IR Inten -- 106.7960 2.1901 34.8305 Raman Activ -- 11.8764 90.7036 45.6227 Depolar (P) -- 0.4039 0.2065 0.7500 Depolar (U) -- 0.5754 0.3423 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.40 -0.58 0.00 0.61 -0.36 0.00 -0.57 0.42 3 1 0.00 0.40 -0.58 0.00 -0.61 -0.36 0.00 -0.57 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2.04784 4.23186 6.27970 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. Rotational temperatures (Kelvin) 42.29524 20.46706 13.79266 Rotational constants (GHZ): 881.29073 426.46477 287.39275 Zero-point vibrational energy 58832.6 (Joules/Mol) 14.06132 (Kcal/Mol) Vibrational temperatures: 2585.35 5697.43 5869.07 (Kelvin) Zero-point correction= 0.022408 (Hartree/Particle) Thermal correction to Energy= 0.025242 Thermal correction to Enthalpy= 0.026186 Thermal correction to Gibbs Free Energy= 0.004801 Sum of electronic and zero-point Energies= -75.962429 Sum of electronic and thermal Energies= -75.959595 Sum of electronic and thermal Enthalpies= -75.958651 Sum of electronic and thermal Free Energies= -75.980036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.840 5.987 45.008 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.397 Vibrational 14.062 0.026 0.003 Q Log10(Q) Ln(Q) Total Bot 0.618746D-02 -2.208488 -5.085231 Total V=0 0.125464D+09 8.098520 18.647532 Vib (Bot) 0.493249D-10 -10.306934 -23.732592 Vib (V=0) 0.100017D+01 0.000074 0.000171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.417542D+02 1.620700 3.731799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.012968215 2 1 0.000000000 0.003965888 0.006484108 3 1 0.000000000 -0.003965888 0.006484108 ------------------------------------------------------------------- Cartesian Forces: Max 0.012968215 RMS 0.005614648 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000000( 1) 0.000000( 4) -0.012968( 7) 2 H 0.000000( 2) 0.003966( 5) 0.006484( 8) 3 H 0.000000( 3) -0.003966( 6) 0.006484( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.012968215 RMS 0.005614648 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 0.01212 Y1 0.00000 0.76733 Z1 0.00000 0.00000 0.46307 X2 -0.00606 0.00000 0.00000 0.00166 Y2 0.00000 -0.38366 0.20301 0.00000 0.42208 Z2 0.00000 0.27873 -0.23154 0.00000 -0.24087 X3 -0.00606 0.00000 0.00000 0.00440 0.00000 Y3 0.00000 -0.38366 -0.20301 0.00000 -0.03842 Z3 0.00000 -0.27873 -0.23154 0.00000 0.03786 Z2 X3 Y3 Z3 Z2 0.21727 X3 0.00000 0.00166 Y3 -0.03786 0.00000 0.42208 Z3 0.01426 0.00000 0.24087 0.21727 Eigenvalues --- 0.18765 0.81265 1.07593 Angle between quadratic step and forces= 32.80 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.014632 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 0.20860 -0.01297 0.00000 -0.02401 -0.03864 0.16996 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.44897 0.00397 0.00000 0.03416 0.03416 1.48313 Z2 -0.86098 0.00648 0.00000 0.03395 0.01932 -0.84166 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -1.44897 -0.00397 0.00000 -0.03416 -0.03416 -1.48313 Z3 -0.86098 0.00648 0.00000 0.03395 0.01932 -0.84166 Item Value Threshold Converged? Maximum Force 0.012968 0.000450 NO RMS Force 0.005615 0.000300 NO Maximum Displacement 0.038640 0.001800 NO RMS Displacement 0.022544 0.001200 NO Predicted change in Energy=-5.113103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|6-31G|H2O1|PCUSER|25-Mar-2010|0||#hf/6-31G freq guess=checkpoint||3 back, mode 3, ( 3) 1736.6 cm-1||0,1|O,0.,0.,0.1103 84|H,0.,0.76676,-0.455613|H,0.,-0.76676,-0.455613||Version=IA32W-G03Re vD.01|State=1-A1|HF=-75.984837|RMSD=3.864e-009|RMSF=5.615e-003|ZeroPoi nt=0.0224081|Thermal=0.0252421|Dipole=0.,0.,-1.0162266|DipoleDeriv=-0. 950118,0.,0.,0.,-0.5174414,0.,0.,0.,-0.4073538,0.475059,0.,0.,0.,0.258 7207,0.0980944,0.,0.1596938,0.2036769,0.475059,0.,0.,0.,0.2587207,-0.0 980944,0.,-0.1596938,0.2036769|Polar=1.404019,0.,6.6110175,0.,0.,4.174 6589|PolarDeriv=0.,0.,0.,2.5904014,0.,0.,0.,0.,0.,0.,5.0382688,0.,-0.5 680016,0.,5.9105533,0.,0.,6.7037185,0.,1.7967975,0.,-1.2952007,0.,0.,- 0.3434965,0.,5.3541781,0.,-2.5191344,0.8364053,0.2840008,0.,-2.9552767 ,0.,2.7002651,-3.3518593,0.,-1.7967975,0.,-1.2952007,0.,0.,0.3434965,0 .,-5.3541781,0.,-2.5191344,-0.8364053,0.2840008,0.,-2.9552767,0.,-2.70 02651,-3.3518593|HyperPolar=0.,0.,0.,0.,-1.1257029,0.,-22.9930496,0.,0 .,-13.483004|PG=C02V [C2(O1),SGV(H2)]|NImag=0||0.01212459,0.,0.7673251 9,0.,0.,0.46307141,-0.00606230,0.,0.,0.00166263,0.,-0.38366259,0.20301 264,0.,0.42208118,0.,0.27873211,-0.23153570,0.,-0.24087238,0.21727477, -0.00606230,0.,0.,0.00439967,0.,0.,0.00166263,0.,-0.38366259,-0.203012 64,0.,-0.03841859,-0.03785974,0.,0.42208118,0.,-0.27873211,-0.23153570 ,0.,0.03785974,0.01426094,0.,0.24087238,0.21727477||0.,0.,0.01296822,0 .,-0.00396589,-0.00648411,0.,0.00396589,-0.00648411|||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 25 09:53:29 2010.