Entering Gaussian System, Link 0=g03 Input=i0001.gjf Output=i0001.log Initial command: l1.exe .\gxx.inp i0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, 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, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; --------- Water H2O --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.09474 0. -0.07335 H -0.08714 0. 0.89536 H 0.84502 0. -0.30854 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.094735 0.000000 -0.073352 2 1 0 -0.087140 0.000000 0.895359 3 1 0 0.845022 0.000000 -0.308544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968741 0.000000 3 H 0.968741 1.522599 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119813 2 1 0 0.000000 -0.761300 -0.479254 3 1 0 0.000000 0.761300 -0.479254 --------------------------------------------------------------------- Rotational constants (GHZ): 786.6767730 432.6044118 279.1151433 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom O1 Shell 1 S 6 bf 1 - 1 0.000000000000 0.000000000000 0.226414589738 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O1 Shell 2 SP 3 bf 2 - 5 0.000000000000 0.000000000000 0.226414589738 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O1 Shell 3 SP 1 bf 6 - 9 0.000000000000 0.000000000000 0.226414589738 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O1 Shell 4 D 1 bf 10 - 15 0.000000000000 0.000000000000 0.226414589738 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 0.000000000000 -1.438647601301 -0.905658419004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 0.000000000000 -1.438647601301 -0.905658419004 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.000000000000 1.438647601301 -0.905658419004 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 0.000000000000 1.438647601301 -0.905658419004 0.1612777588D+00 0.1000000000D+01 There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0875917314 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 10 1 3 5 NBsUse= 19 1.00D-06 NBFU= 10 1 3 5 Harris functional with IExCor= 402 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= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (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= 494788. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -76.4089532720 A.U. after 9 cycles Convg = 0.5701D-08 -V/T = 2.0078 S**2 = 0.0000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 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=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 448497. 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. 9 vectors were produced by pass 3. 7 vectors were produced by pass 4. 2 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.98D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 5.22 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) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13820 -0.99792 -0.51704 -0.37232 -0.29121 Alpha virt. eigenvalues -- 0.06259 0.14810 0.77226 0.86105 0.89077 Alpha virt. eigenvalues -- 0.89514 1.06573 1.19362 1.72895 1.74642 Alpha virt. eigenvalues -- 1.77975 2.28054 2.57699 3.55181 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -19.13820 -0.99792 -0.51704 -0.37232 -0.29121 1 1 O 1S 0.99286 -0.20949 0.00000 -0.08813 0.00000 2 2S 0.02622 0.46920 0.00000 0.17734 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.64459 4 2PY 0.00000 0.00000 0.51746 0.00000 0.00000 5 2PZ -0.00110 -0.12774 0.00000 0.55174 0.00000 6 3S 0.01011 0.43950 0.00000 0.41055 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50604 8 3PY 0.00000 0.00000 0.26981 0.00000 0.00000 9 3PZ 0.00000 -0.06068 0.00000 0.37203 0.00000 10 4XX -0.00772 -0.01094 0.00000 -0.00027 0.00000 11 4YY -0.00777 0.01876 0.00000 0.00088 0.00000 12 4ZZ -0.00775 0.01610 0.00000 -0.05244 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.03545 15 4YZ 0.00000 0.00000 -0.04129 0.00000 0.00000 16 2 H 1S 0.00037 0.13915 -0.23741 -0.14378 0.00000 17 2S -0.00103 0.00645 -0.14202 -0.11430 0.00000 18 3 H 1S 0.00037 0.13915 0.23741 -0.14378 0.00000 19 2S -0.00103 0.00645 0.14202 -0.11430 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V EIGENVALUES -- 0.06259 0.14810 0.77226 0.86105 0.89077 1 1 O 1S -0.10062 0.00000 0.00000 0.03770 0.00000 2 2S 0.11926 0.00000 0.00000 -0.13355 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.95943 4 2PY 0.00000 0.41348 0.17192 0.00000 0.00000 5 2PZ -0.28077 0.00000 0.00000 0.70989 0.00000 6 3S 1.25760 0.00000 0.00000 0.13249 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 1.03863 8 3PY 0.00000 0.75867 0.43038 0.00000 0.00000 9 3PZ -0.47765 0.00000 0.00000 -0.38622 0.00000 10 4XX -0.05804 0.00000 0.00000 -0.11848 0.00000 11 4YY -0.04508 0.00000 0.00000 0.15364 0.00000 12 4ZZ -0.02729 0.00000 0.00000 0.01263 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01642 15 4YZ 0.00000 -0.01843 0.19595 0.00000 0.00000 16 2 H 1S -0.09623 0.10744 0.84016 0.71015 0.00000 17 2S -0.96897 1.27780 -0.65563 -0.55118 0.00000 18 3 H 1S -0.09623 -0.10744 -0.84016 0.71015 0.00000 19 2S -0.96897 -1.27780 0.65563 -0.55118 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V EIGENVALUES -- 0.89514 1.06573 1.19362 1.72895 1.74642 1 1 O 1S 0.01060 0.00000 -0.08196 0.00743 0.00000 2 2S -0.83735 0.00000 -1.45687 0.09007 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.98924 0.00000 0.00000 0.00000 5 2PZ -0.55582 0.00000 0.40257 -0.00912 0.00000 6 3S 1.41227 0.00000 3.59582 -0.25226 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.62773 0.00000 0.00000 0.00000 9 3PZ 0.82583 0.00000 -1.10645 0.14355 0.00000 10 4XX -0.32812 0.00000 -0.24992 -0.34301 0.00000 11 4YY -0.15696 0.00000 -0.65751 -0.59671 0.00000 12 4ZZ -0.27702 0.00000 -0.39336 1.00679 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.01591 0.00000 0.00000 0.00000 16 2 H 1S 0.46992 -0.01962 -0.35290 0.08162 0.00000 17 2S -0.37540 0.92666 -0.77269 0.04226 0.00000 18 3 H 1S 0.46992 0.01962 -0.35290 0.08162 0.00000 19 2S -0.37540 -0.92666 -0.77269 0.04226 0.00000 16 17 18 19 (B1)--V (A1)--V (B2)--V (A1)--V EIGENVALUES -- 1.77975 2.28054 2.57699 3.55181 1 1 O 1S 0.00000 -0.05165 0.00000 -0.46794 2 2S 0.00000 -0.51505 0.00000 0.28676 3 2PX 0.00711 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.03687 0.00000 5 2PZ 0.00000 0.06304 0.00000 0.11665 6 3S 0.00000 1.53930 0.00000 3.68930 7 3PX 0.03501 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.84167 0.00000 9 3PZ 0.00000 -0.73964 0.00000 -0.33416 10 4XX 0.00000 -1.13147 0.00000 -1.57875 11 4YY 0.00000 0.73533 0.00000 -1.52606 12 4ZZ 0.00000 0.07179 0.00000 -1.54955 13 4XY 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.99924 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 1.27211 0.00000 16 2 H 1S 0.00000 -0.81244 -0.92328 0.11572 17 2S 0.00000 -0.14153 0.05044 -0.55442 18 3 H 1S 0.00000 -0.81244 0.92328 0.11572 19 2S 0.00000 -0.14153 -0.05044 -0.55442 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.07485 2 2S -0.17577 0.50457 3 2PX 0.00000 0.00000 0.83098 4 2PY 0.00000 0.00000 0.00000 0.53553 5 2PZ -0.04592 0.07576 0.00000 0.00000 0.64148 6 3S -0.23644 0.55857 0.00000 0.00000 0.34073 7 3PX 0.00000 0.00000 0.65237 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27924 0.00000 9 3PZ -0.04016 0.07501 0.00000 0.00000 0.42603 10 4XX -0.01071 -0.01076 0.00000 0.00000 0.00252 11 4YY -0.02344 0.01751 0.00000 0.00000 -0.00380 12 4ZZ -0.01288 -0.00390 0.00000 0.00000 -0.06196 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.04570 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.04273 0.00000 16 2 H 1S -0.03222 0.07960 0.00000 -0.24570 -0.19421 17 2S 0.01539 -0.03454 0.00000 -0.14698 -0.12778 18 3 H 1S -0.03222 0.07960 0.00000 0.24570 -0.19421 19 2S 0.01539 -0.03454 0.00000 0.14698 -0.12778 6 7 8 9 10 6 3S 0.72363 7 3PX 0.00000 0.51215 8 3PY 0.00000 0.00000 0.14560 9 3PZ 0.25214 0.00000 0.00000 0.28418 10 4XX -0.00999 0.00000 0.00000 0.00113 0.00036 11 4YY 0.01706 0.00000 0.00000 -0.00162 -0.00029 12 4ZZ -0.02907 0.00000 0.00000 -0.04097 -0.00020 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.03588 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.02228 0.00000 0.00000 16 2 H 1S 0.00426 0.00000 -0.12811 -0.12387 -0.00297 17 2S -0.08820 0.00000 -0.07664 -0.08583 -0.00006 18 3 H 1S 0.00426 0.00000 0.12811 -0.12387 -0.00297 19 2S -0.08820 0.00000 0.07664 -0.08583 -0.00006 11 12 13 14 15 11 4YY 0.00083 12 4ZZ 0.00063 0.00614 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00251 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00341 16 2 H 1S 0.00496 0.01955 0.00000 0.00000 0.01960 17 2S 0.00006 0.01221 0.00000 0.00000 0.01173 18 3 H 1S 0.00496 0.01955 0.00000 0.00000 -0.01960 19 2S 0.00006 0.01221 0.00000 0.00000 -0.01173 16 17 18 19 16 2 H 1S 0.19280 17 2S 0.10210 0.06655 18 3 H 1S -0.03265 -0.03277 0.19280 19 2S -0.03277 -0.01412 0.10210 0.06655 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.07485 2 2S -0.04108 0.50457 3 2PX 0.00000 0.00000 0.83098 4 2PY 0.00000 0.00000 0.00000 0.53553 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64148 6 3S -0.03955 0.42655 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32718 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14004 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21366 10 4XX -0.00036 -0.00589 0.00000 0.00000 0.00000 11 4YY -0.00079 0.00958 0.00000 0.00000 0.00000 12 4ZZ -0.00043 -0.00213 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00108 0.01920 0.00000 0.05427 0.03375 17 2S 0.00105 -0.01300 0.00000 0.01708 0.01169 18 3 H 1S -0.00108 0.01920 0.00000 0.05427 0.03375 19 2S 0.00105 -0.01300 0.00000 0.01708 0.01169 6 7 8 9 10 6 3S 0.72363 7 3PX 0.00000 0.51215 8 3PY 0.00000 0.00000 0.14560 9 3PZ 0.00000 0.00000 0.00000 0.28418 10 4XX -0.00698 0.00000 0.00000 0.00000 0.00036 11 4YY 0.01192 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.02032 0.00000 0.00000 0.00000 -0.00007 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00179 0.00000 0.05857 0.04456 -0.00048 17 2S -0.05986 0.00000 0.02908 0.02563 -0.00003 18 3 H 1S 0.00179 0.00000 0.05857 0.04456 -0.00048 19 2S -0.05986 0.00000 0.02908 0.02563 -0.00003 11 12 13 14 15 11 4YY 0.00083 12 4ZZ 0.00021 0.00614 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00251 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00341 16 2 H 1S 0.00199 0.00606 0.00000 0.00000 0.00636 17 2S 0.00002 0.00517 0.00000 0.00000 0.00071 18 3 H 1S 0.00199 0.00606 0.00000 0.00000 0.00636 19 2S 0.00002 0.00517 0.00000 0.00000 0.00071 16 17 18 19 16 2 H 1S 0.19280 17 2S 0.06721 0.06655 18 3 H 1S -0.00164 -0.00727 0.19280 19 2S -0.00727 -0.00724 0.06721 0.06655 Gross orbital populations: 1 1 1 O 1S 1.99259 2 2S 0.90400 3 2PX 1.15816 4 2PY 0.81828 5 2PZ 0.94602 6 3S 0.97912 7 3PX 0.83933 8 3PY 0.46094 9 3PZ 0.63822 10 4XX -0.01405 11 4YY 0.02568 12 4ZZ 0.00587 13 4XY 0.00000 14 4XZ 0.00251 15 4YZ 0.01755 16 2 H 1S 0.47610 17 2S 0.13678 18 3 H 1S 0.47610 19 2S 0.13678 Condensed to atoms (all electrons): 1 2 3 1 O 8.289119 0.242555 0.242555 2 H 0.242555 0.393769 -0.023438 3 H 0.242555 -0.023438 0.393769 Mulliken atomic charges: 1 1 O -0.774228 2 H 0.387114 3 H 0.387114 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 -0.490981 2 H 0.245490 3 H 0.245490 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): = 19.1868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0961 Tot= 2.0961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2039 YY= -4.2888 ZZ= -5.9885 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3768 YY= 1.5383 ZZ= -0.1614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2180 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3237 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2126 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2143 YYYY= -6.0627 ZZZZ= -6.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1173 XXZZ= -1.9683 YYZZ= -1.7416 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.087591731351D+00 E-N=-1.987553204589D+02 KE= 7.581958830896D+01 Symmetry A1 KE= 6.765903545858D+01 Symmetry A2 KE= 4.944324006100D-35 Symmetry B1 KE= 4.599993961570D+00 Symmetry B2 KE= 3.560558888810D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.13820 29.03130 2 (A1)--O -0.99792 2.57402 3 (B2)--O -0.51704 1.78028 4 (A1)--O -0.37232 2.22419 5 (B1)--O -0.29121 2.30000 6 (A1)--V 0.06259 1.17237 7 (B2)--V 0.14810 1.25863 8 (B2)--V 0.77226 2.07476 9 (A1)--V 0.86105 3.37360 10 (B1)--V 0.89077 3.55215 11 (A1)--V 0.89514 2.59675 12 (B2)--V 1.06573 3.74447 13 (A1)--V 1.19362 2.39377 14 (A1)--V 1.72895 2.79087 15 (A2)--V 1.74642 2.80000 16 (B1)--V 1.77975 2.79704 17 (A1)--V 2.28054 3.46634 18 (B2)--V 2.57699 3.88968 19 (A1)--V 3.55181 9.84728 Total kinetic energy from orbitals= 7.581958830896D+01 Exact polarizability: 2.830 0.000 7.393 0.000 0.000 5.426 Approx polarizability: 3.082 0.000 8.969 0.000 0.000 6.760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000075469 0.000000000 0.000058434 2 1 -0.000084725 0.000000000 0.000031472 3 1 0.000009256 0.000000000 -0.000089906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089906 RMS 0.000053174 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000075( 1) 0.000000( 4) 0.000058( 7) 2 H -0.000085( 2) 0.000000( 5) 0.000031( 8) 3 H 0.000009( 3) 0.000000( 6) -0.000090( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000089906 RMS 0.000053174 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0875917314 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 19 NBsUse= 19 1.00D-06 NBFU= 19 The nuclear repulsion energy is now 9.0875917314 hartrees. Initial guess read from the read-write file: 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= 494753. SCF Done: E(RB+HF-LYP) = -76.4089583250 A.U. after 7 cycles Convg = 0.7374D-09 -V/T = 2.0078 S**2 = 0.0000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 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=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 448295. CalDSu exits because no D1Ps are significant. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 20 with in-core refinement. Isotropic polarizability for W= 0.000000 5.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13820 -0.99792 -0.51704 -0.37232 -0.29121 Alpha virt. eigenvalues -- 0.06259 0.14810 0.77226 0.86103 0.89072 Alpha virt. eigenvalues -- 0.89519 1.06573 1.19363 1.72895 1.74642 Alpha virt. eigenvalues -- 1.77975 2.28054 2.57699 3.55180 Condensed to atoms (all electrons): 1 2 3 1 O 8.289123 0.242553 0.242553 2 H 0.242553 0.393769 -0.023437 3 H 0.242553 -0.023437 0.393769 Mulliken atomic charges: 1 1 O -0.774229 2 H 0.387115 3 H 0.387115 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 -0.490994 2 H 0.245497 3 H 0.245497 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): = 19.1868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0136 Y= 0.0000 Z= -2.0961 Tot= 2.0962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2039 YY= -4.2888 ZZ= -5.9885 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3768 YY= 1.5383 ZZ= -0.1614 XY= 0.0000 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0126 YYY= 0.0000 ZZZ= -1.2180 XYY= -0.0045 XXY= 0.0000 XXZ= -0.3237 XZZ= -0.0044 YZZ= 0.0000 YYZ= -1.2126 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2144 YYYY= -6.0627 ZZZZ= -6.2958 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0003 ZZZY= 0.0000 XXYY= -2.1173 XXZZ= -1.9683 YYZZ= -1.7416 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.087591731351D+00 E-N=-1.987553117202D+02 KE= 7.581958518113D+01 Exact polarizability: 2.830 0.000 7.393 -0.001 0.000 5.426 Approx polarizability: 3.082 0.000 8.969 -0.003 0.000 6.760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001376629 0.000000000 -0.000096041 2 1 -0.000688314 -0.000076451 0.000048021 3 1 -0.000688314 0.000076451 0.000048021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376629 RMS 0.000564524 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0875917314 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 19 NBsUse= 19 1.00D-06 NBFU= 19 The nuclear repulsion energy is now 9.0875917314 hartrees. Initial guess read from the read-write file: 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= 494753. SCF Done: E(RB+HF-LYP) = -76.4089664729 A.U. after 7 cycles Convg = 0.1175D-08 -V/T = 2.0078 S**2 = 0.0000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 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=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 448295. CalDSu exits because no D1Ps are significant. 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= 3.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. Isotropic polarizability for W= 0.000000 5.22 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13821 -0.99793 -0.51705 -0.37233 -0.29121 Alpha virt. eigenvalues -- 0.06249 0.14819 0.77224 0.86107 0.89076 Alpha virt. eigenvalues -- 0.89512 1.06573 1.19363 1.72895 1.74641 Alpha virt. eigenvalues -- 1.77974 2.28054 2.57699 3.55180 Condensed to atoms (all electrons): 1 2 3 1 O 8.289143 0.244014 0.241042 2 H 0.244014 0.388190 -0.023440 3 H 0.241042 -0.023440 0.399436 Mulliken atomic charges: 1 1 O -0.774199 2 H 0.391236 3 H 0.382963 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 -0.490938 2 H 0.251171 3 H 0.239767 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): = 19.1870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0355 Z= -2.0960 Tot= 2.0963 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2039 YY= -4.2890 ZZ= -5.9886 XY= 0.0000 XZ= 0.0000 YZ= 0.0123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3768 YY= 1.5382 ZZ= -0.1614 XY= 0.0000 XZ= 0.0000 YZ= 0.0123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0517 ZZZ= -1.2178 XYY= 0.0000 XXY= -0.0102 XXZ= -0.3237 XZZ= 0.0000 YZZ= -0.0207 YYZ= -1.2125 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2144 YYYY= -6.0632 ZZZZ= -6.2960 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0228 ZZZX= 0.0000 ZZZY= 0.0161 XXYY= -2.1173 XXZZ= -1.9684 YYZZ= -1.7417 XXYZ= 0.0040 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.087591731351D+00 E-N=-1.987552853995D+02 KE= 7.581959302372D+01 Exact polarizability: 2.830 0.000 7.394 0.000 -0.043 5.427 Approx polarizability: 3.082 0.000 8.970 0.000 -0.059 6.760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000773997 -0.000086142 2 1 0.000000000 -0.000472617 0.000280135 3 1 0.000000000 -0.000301380 -0.000193992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773997 RMS 0.000339411 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0875917314 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 19 NBsUse= 19 1.00D-06 NBFU= 19 The nuclear repulsion energy is now 9.0875917311 hartrees. Initial guess read from the read-write file: 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= 494753. SCF Done: E(RB+HF-LYP) = -76.4105213725 A.U. after 7 cycles Convg = 0.8290D-09 -V/T = 2.0078 S**2 = 0.0000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 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=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 448295. CalDSu exits because no D1Ps are significant. 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= 2.30D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. Isotropic polarizability for W= 0.000000 5.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13759 -0.99719 -0.51637 -0.37229 -0.29091 Alpha virt. eigenvalues -- 0.06474 0.15017 0.77286 0.86187 0.89088 Alpha virt. eigenvalues -- 0.89462 1.06591 1.19501 1.72896 1.74654 Alpha virt. eigenvalues -- 1.77984 2.28095 2.57723 3.55203 Condensed to atoms (all electrons): 1 2 3 1 O 8.292132 0.243800 0.243800 2 H 0.243800 0.389783 -0.023448 3 H 0.243800 -0.023448 0.389783 Mulliken atomic charges: 1 1 O -0.779731 2 H 0.389866 3 H 0.389866 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 -0.499141 2 H 0.249571 3 H 0.249571 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): = 19.1726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1221 Tot= 2.1221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2036 YY= -4.2744 ZZ= -5.9840 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3829 YY= 1.5462 ZZ= -0.1633 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2473 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3316 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2307 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2129 YYYY= -6.0236 ZZZZ= -6.2830 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1124 XXZZ= -1.9662 YYZZ= -1.7303 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.087591731124D+00 E-N=-1.987614936689D+02 KE= 7.581812709294D+01 Exact polarizability: 2.829 0.000 7.351 0.000 0.000 5.401 Approx polarizability: 3.082 0.000 8.917 0.000 0.000 6.720 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 0.000548194 2 1 0.000000000 0.000095036 -0.000274097 3 1 0.000000000 -0.000095036 -0.000274097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548194 RMS 0.000228239 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0875917314 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 19 RedAO= T NBF= 19 NBsUse= 19 1.00D-06 NBFU= 19 The nuclear repulsion energy is now 9.0875917316 hartrees. Initial guess read from the read-write file: 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= 494753. SCF Done: E(RB+HF-LYP) = -76.4074045497 A.U. after 7 cycles Convg = 0.8476D-09 -V/T = 2.0077 S**2 = 0.0000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 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=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 448295. CalDSu exits because no D1Ps are significant. 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= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 21 with in-core refinement. Isotropic polarizability for W= 0.000000 5.24 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13882 -0.99866 -0.51773 -0.37236 -0.29151 Alpha virt. eigenvalues -- 0.06043 0.14603 0.77166 0.86012 0.89065 Alpha virt. eigenvalues -- 0.89574 1.06556 1.19223 1.72894 1.74628 Alpha virt. eigenvalues -- 1.77965 2.28013 2.57674 3.55157 Condensed to atoms (all electrons): 1 2 3 1 O 8.286161 0.241270 0.241270 2 H 0.241270 0.397798 -0.023418 3 H 0.241270 -0.023418 0.397798 Mulliken atomic charges: 1 1 O -0.768700 2 H 0.384350 3 H 0.384350 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 -0.482801 2 H 0.241400 3 H 0.241400 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): = 19.2013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0700 Tot= 2.0700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.3034 ZZ= -5.9931 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3707 YY= 1.5302 ZZ= -0.1595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1884 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3157 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1944 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2159 YYYY= -6.1023 ZZZZ= -6.3089 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1222 XXZZ= -1.9705 YYZZ= -1.7530 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.087591731578D+00 E-N=-1.987490986711D+02 KE= 7.582105349198D+01 Exact polarizability: 2.831 0.000 7.436 0.000 0.000 5.452 Approx polarizability: 3.082 0.000 9.021 0.000 0.000 6.801 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000717461 2 1 0.000000000 -0.000251961 0.000358731 3 1 0.000000000 0.000251961 0.000358731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717461 RMS 0.000316069 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 4.9790554234D-12 Isotropic polarizability= 5.22 Bohr**3. 1 2 3 1 0.282997D+01 2 0.000000D+00 0.739333D+01 3 0.000000D+00 0.000000D+00 0.542644D+01 Max difference between analytic and numerical dipole moments: I= 3 Difference= 7.9089852727D-06 Max difference between off-diagonal polar derivs: MXY= 3 2 M= 2 D= 1.4406334971D-04 Max difference in off-diagonal hyperpolarizabilities= 1.6825413337D-04 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 -0.751785D+00 2 0.000000D+00 -0.226329D+02 3 0.000000D+00 0.000000D+00 -0.132840D+02 Full mass-weighted force constant matrix: Low frequencies --- -61.6825 -26.3815 -20.2311 -0.0013 -0.0008 -0.0004 Low frequencies --- 1713.6092 3727.6138 3849.2749 Diagonal vibrational polarizability: 0.0000000 0.0350164 0.6970240 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -7.4675598 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 -- 1713.6092 3727.6138 3849.2749 Red. masses -- 1.0824 1.0454 1.0810 Frc consts -- 1.8728 8.5583 9.4366 IR Inten -- 75.6999 1.6889 19.2795 Raman Activ -- 7.9766 78.8183 39.1154 Depolar (P) -- 0.5474 0.1818 0.7500 Depolar (U) -- 0.7075 0.3077 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 0.43 -0.56 0.00 0.58 0.40 0.00 -0.55 -0.44 3 1 0.00 -0.43 -0.56 0.00 -0.58 0.40 0.00 -0.55 0.44 ------------------- - 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 -- 2.29413 4.17180 6.46594 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) 37.75449 20.76171 13.39540 Rotational constants (GHZ): 786.67677 432.60441 279.11514 Zero-point vibrational energy 55569.5 (Joules/Mol) 13.28143 (Kcal/Mol) Vibrational temperatures: 2465.50 5363.20 5538.24 (Kelvin) Zero-point correction= 0.021165 (Hartree/Particle) Thermal correction to Energy= 0.024000 Thermal correction to Enthalpy= 0.024944 Thermal correction to Gibbs Free Energy= 0.003498 Sum of electronic and zero-point Energies= -76.387788 Sum of electronic and thermal Energies= -76.384953 Sum of electronic and thermal Enthalpies= -76.384009 Sum of electronic and thermal Free Energies= -76.405455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.060 5.996 45.137 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.524 Vibrational 13.283 0.035 0.005 Q Log10(Q) Ln(Q) Total Bot 0.246101D-01 -1.608886 -3.704597 Total V=0 0.133801D+09 8.126461 18.711868 Vib (Bot) 0.183977D-09 -9.735236 -22.416209 Vib (V=0) 0.100026D+01 0.000111 0.000256 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.445250D+02 1.648603 3.796050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000075469 0.000000000 0.000058434 2 1 -0.000084725 0.000000000 0.000031472 3 1 0.000009256 0.000000000 -0.000089906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089906 RMS 0.000053174 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 0.000075( 1) 0.000000( 4) 0.000058( 7) 2 H -0.000085( 2) 0.000000( 5) 0.000031( 8) 3 H 0.000009( 3) 0.000000( 6) -0.000090( 9) ------------------------------------------------------------------------ Internal Forces: Max 0.000089906 RMS 0.000053174 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 0.52608 Y1 0.00000 -0.00005 Z1 -0.09406 0.00000 0.57474 X2 -0.04921 0.00000 -0.04221 0.05285 Y2 0.00000 0.00002 0.00000 0.00000 -0.00008 Z2 0.02567 0.00000 -0.50120 -0.01330 0.00000 X3 -0.47688 0.00000 0.13628 -0.00364 0.00000 Y3 0.00000 0.00002 0.00000 0.00000 0.00006 Z3 0.06839 0.00000 -0.07353 0.05551 0.00000 Z2 X3 Y3 Z3 Z2 0.51600 X3 -0.01238 0.48051 Y3 0.00000 0.00000 -0.00008 Z3 -0.01479 -0.12390 0.00000 0.08833 Eigenvalues --- 0.16350 0.75162 0.93747 Angle between quadratic step and forces= 20.67 degrees. Linear search not attempted -- first point. TrRot= 0.000124 0.000000 0.000096 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.17902 0.00008 0.00000 0.00020 0.00033 -0.17870 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.13861 0.00006 0.00000 0.00016 0.00025 -0.13836 X2 -0.16467 -0.00008 0.00000 -0.00059 -0.00047 -0.16514 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 1.69198 0.00003 0.00000 0.00017 0.00027 1.69225 X3 1.59686 0.00001 0.00000 0.00002 0.00014 1.59700 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -0.58306 -0.00009 0.00000 -0.00062 -0.00052 -0.58359 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-6.802109D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|H2O1|PCUSER|19-Dec-2010|0||# B3LYP/6 -31G* POP=FULL GFPRINT FREQ=RAMAN||Water H2O||0,1|O,-0.0947352333,0.,- 0.073351865|H,-0.0871398047,0.,0.8953590423|H,0.845021721,0.,-0.308544 083||Version=x86-Win32-G03RevB.04|State=1-A1|HF=-76.4089533|RMSD=5.701 e-009|RMSF=5.317e-005|Dipole=0.6520688,0.,0.5048857|DipoleDeriv=-0.362 8823,0.,0.0361592,0.,-0.7284754,0.,0.0361592,0.,-0.3815851,0.2866201,0 .,-0.0620947,0.,0.3642377,0.,-0.0284666,0.,0.0856137,0.0762623,0.,0.02 59356,0.,0.3642377,0.,-0.0076925,0.,0.2959714|Polar=6.1636493,0.,2.829 9694,-0.9521185,0.,6.6561182|PolarDeriv=-7.2771663,0.,0.2636485,0.3852 695,0.,-1.6317485,0.,-1.8135762,0.,0.,-1.4042209,0.,0.0239407,0.,0.204 1385,-1.1650858,0.,-6.9219604,0.2182912,0.,-0.0276228,1.4904737,0.,0.6 114783,0.,-0.0641404,0.,0.,1.9560817,0.,0.4491021,0.,-0.2366473,-0.568 0545,0.,7.6812564,7.0588751,0.,-0.2360257,-1.8757432,0.,1.0202702,0.,1 .8777165,0.,0.,-0.5518608,0.,-0.4730428,0.,0.0325088,1.7331403,0.,-0.7 59296|HyperPolar=26.689078,0.,0.5944284,0.,-7.0476285,0.,0.4602557,1.7 100841,0.,29.0366123|PG=C02V [C2(O1),SGV(H2)]|NImag=0||0.52608381,0.,- 0.00004715,-0.09406308,0.,0.57473651,-0.04920814,0.,-0.04221360,0.0528 4710,0.,0.00002357,0.,0.,-0.00008434,0.02567440,0.,-0.50120202,-0.0132 9517,0.,0.51599504,-0.47687567,0.,0.13627668,-0.00363896,0.,-0.0123792 2,0.48051463,0.,0.00002357,0.,0.,0.00006077,0.,0.,-0.00008434,0.068388 68,0.,-0.07353449,0.05550877,0.,-0.01479302,-0.12389746,0.,0.08832750| |-0.00007547,0.,-0.00005843,0.00008472,0.,-0.00003147,-0.00000926,0.,0 .00008991|||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:16:50 2010.