IRIX64 minerva 6.5 11051212 IP27 Entering Gaussian System, Link 0=/usr/local/g94/rung94 Input=h2ovib.com Output=h2ovib.log Initial command: /usr/local/g94/l1.exe /usr/people/balint/gaussian/h2ovib/g94-122913.inp -scrdir=/usr/people/balint/gaussian/h2ovib/ Entering Link 1 = /usr/local/g94/l1.exe PID= 122901. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 94, Revision E.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ************************************** Gaussian 94: SGI-G94RevE.2 3-Mar-1997 8-Dec-1998 ************************************** %chk=h2o.chk ------------------------------ # rhf/sto-3g pop=full opt freq ------------------------------ 1/18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 6/7=3,28=1/1; 7//1,2,3,16; 1//3(1); 99//99; 2/9=110/2; 3/11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 7//1,2,3,16; 1//3(-5); 2/9=110/2; 3/11=1,25=1,30=1,39=1/1,3; 6/7=3,28=1/1; 99/9=1/99; ------------- h2o 3-21G SCF ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 0.96 H 1 0.96 2 109.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.96 estimate D2E/DX2 ! ! R2 R(3,1) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 0.960000 3 1 0.904936 0.000000 -0.320455 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567952 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.110812 2 1 0.000000 0.783976 -0.443248 3 1 0.000000 -0.783976 -0.443248 ---------------------------------------------------------- Rotational constants (GHZ): 919.6760804 407.9403819 282.5914126 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571166847 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.449D-01 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 418988. SCF Done: E(RHF) = -74.9607025019 A.U. after 8 cycles Convg = 0.2625D-10 -V/T = 2.0050 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.23449 -1.26075 -0.62397 -0.44044 -0.38694 Alpha virt. eigenvalues -- 0.59290 0.75419 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.23449 -1.26075 -0.62397 -0.44044 -0.38694 1 1 O 1S 0.99412 -0.23325 0.00000 -0.09978 0.00000 2 2S 0.02656 0.83540 0.00000 0.52057 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.59969 0.00000 0.00000 5 2PZ -0.00415 -0.12325 0.00000 0.79176 0.00000 6 2 H 1S -0.00597 0.15955 0.44236 -0.27316 0.00000 7 3 H 1S -0.00597 0.15955 -0.44236 -0.27316 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.59290 0.75419 1 1 O 1S -0.13421 0.00000 2 2S 0.89088 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 1.00304 5 2PZ -0.71401 0.00000 6 2 H 1S -0.80003 -0.83328 7 3 H 1S -0.80003 0.83328 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10530 2 2S -0.44079 1.93917 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.71927 5 2PZ -0.10877 0.61820 0.00000 0.00000 1.28420 6 2 H 1S -0.03179 -0.01813 0.00000 0.53056 -0.47183 7 3 H 1S -0.03179 -0.01813 0.00000 -0.53056 -0.47183 6 7 6 2 H 1S 0.59157 7 3 H 1S -0.19115 0.59157 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10530 2 2S -0.10434 1.93917 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.71927 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.28420 6 2 H 1S -0.00170 -0.00858 0.00000 0.17005 0.10688 7 3 H 1S -0.00170 -0.00858 0.00000 0.17005 0.10688 6 7 6 2 H 1S 0.59157 7 3 H 1S -0.04449 0.59157 Gross orbital populations: 1 1 1 O 1S 1.99755 2 2S 1.81767 3 2PX 2.00000 4 2PY 1.05937 5 2PZ 1.49795 6 2 H 1S 0.81373 7 3 H 1S 0.81373 Condensed to atoms (all electrons): 1 2 3 1 O 7.839248 0.266646 0.266646 2 H 0.266646 0.591575 -0.044492 3 H 0.266646 -0.044492 0.591575 Total atomic charges: 1 1 O -0.372541 2 H 0.186270 3 H 0.186270 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 Electronic spatial extent (au): = 17.8523 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.6888 Tot= 1.6888 Quadrupole moment (Debye-Ang): XX= -6.0921 YY= -4.1956 ZZ= -5.4609 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1755 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0059 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5891 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.2294 YYYY= -6.5601 ZZZZ= -4.7119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8140 XXZZ= -1.3520 YYZZ= -1.7003 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157116684687D+00 E-N=-1.969265234400D+02 KE= 7.458408259696D+01 Symmetry A1 KE= 6.662745237865D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 5.057462452019D+00 Symmetry B2 KE= 2.899167766286D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.059602012 0.000000000 -0.042122538 2 1 0.022823042 0.000000000 0.030934860 3 1 0.036778970 0.000000000 0.011187678 ------------------------------------------------------------------- Cartesian Forces: Max 0.059602012 RMS 0.030335937 Internal Forces: Max 0.041404124 RMS 0.034776585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55473 R2 0.00000 0.55473 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.55473 0.55473 RFO step: Lambda=-1.32637792D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11827555 RMS(Int)= 0.01122437 Iteration 2 RMS(Cart)= 0.01178935 RMS(Int)= 0.00105547 Iteration 3 RMS(Cart)= 0.00069987 RMS(Int)= 0.00014260 Iteration 4 RMS(Cart)= 0.00015881 RMS(Int)= 0.00001656 Iteration 5 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000181 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000025 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.03093 0.00000 0.05446 0.05446 1.86860 R2 1.81414 0.03093 0.00000 0.05446 0.05446 1.86860 A1 1.91114 -0.04140 0.00000 -0.23897 -0.23897 1.67217 Item Value Threshold Converged? Maximum Force 0.041404 0.000450 NO RMS Force 0.034777 0.000300 NO Maximum Displacement 0.117104 0.001800 NO RMS Displacement 0.124129 0.001200 NO Predicted change in Energy=-6.213855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -0.149738 0.000000 -0.105824 2 1 -0.031872 0.000000 0.875947 3 1 0.815065 0.000000 -0.322440 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.988821 0.000000 3 H 0.988821 1.467458 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.132576 2 1 0.000000 0.733729 -0.530303 3 1 0.000000 -0.733729 -0.530303 ---------------------------------------------------------- Rotational constants (GHZ): 642.5090191 465.7264044 270.0088888 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9231672927 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.632D-01 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 418988. SCF Done: E(RHF) = -74.9650717166 A.U. after 7 cycles Convg = 0.5590D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010737724 0.000000000 0.007588673 2 1 -0.011611419 0.000000000 0.005038678 3 1 0.000873695 0.000000000 -0.012627351 ------------------------------------------------------------------- Cartesian Forces: Max 0.012627351 RMS 0.007403553 Internal Forces: Max 0.022664699 RMS 0.013414897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 7.03D-01 RLast= 2.51D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.52209 R2 -0.03264 0.52209 A1 -0.00276 -0.00276 0.26685 Eigenvalues --- 0.26678 0.48952 0.55473 RFO step: Lambda=-5.86058932D-04. Quartic linear search produced a step of -0.25890. Iteration 1 RMS(Cart)= 0.05221451 RMS(Int)= 0.00126607 Iteration 2 RMS(Cart)= 0.00094384 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00004508 RMS(Int)= 0.00000204 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000007 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86860 0.00362 -0.01410 0.02243 0.00833 1.87693 R2 1.86860 0.00362 -0.01410 0.02243 0.00833 1.87693 A1 1.67217 0.02266 0.06187 0.01911 0.08098 1.75315 Item Value Threshold Converged? Maximum Force 0.022665 0.000450 NO RMS Force 0.013415 0.000300 NO Maximum Displacement 0.055677 0.001800 NO RMS Displacement 0.051819 0.001200 NO Predicted change in Energy=-9.051559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -0.093337 0.000000 -0.065964 2 1 -0.014959 0.000000 0.924167 3 1 0.866165 0.000000 -0.322595 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.993229 0.000000 3 H 0.993229 1.526695 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.127091 2 1 0.000000 0.763347 -0.508365 3 1 0.000000 -0.763347 -0.508365 ---------------------------------------------------------- Rotational constants (GHZ): 699.1587712 430.2865141 266.3595965 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8711706983 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.657D-01 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 418988. SCF Done: E(RHF) = -74.9658570190 A.U. after 7 cycles Convg = 0.3485D-09 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003123853 0.000000000 0.002207721 2 1 0.001066154 0.000000000 -0.004822509 3 1 -0.004190008 0.000000000 0.002614788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004822509 RMS 0.002654536 Internal Forces: Max 0.004723338 RMS 0.004161700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 8.68D-01 RLast= 8.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.57317 R2 0.01843 0.57317 A1 0.04215 0.04215 0.30467 Eigenvalues --- 0.29278 0.55473 0.60349 RFO step: Lambda=-4.81271671D-05. Quartic linear search produced a step of -0.14030. Iteration 1 RMS(Cart)= 0.00823480 RMS(Int)= 0.00001941 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87693 -0.00472 -0.00117 -0.00632 -0.00749 1.86944 R2 1.87693 -0.00472 -0.00117 -0.00632 -0.00749 1.86944 A1 1.75315 -0.00271 -0.01136 0.00416 -0.00720 1.74594 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.004162 0.000300 NO Maximum Displacement 0.008300 0.001800 NO RMS Displacement 0.008228 0.001200 NO Predicted change in Energy=-4.565131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -0.103896 0.000000 -0.073427 2 1 -0.022279 0.000000 0.912466 3 1 0.852692 0.000000 -0.325589 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.989265 0.000000 3 H 0.989265 1.516032 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.127131 2 1 0.000000 0.758016 -0.508524 3 1 0.000000 -0.758016 -0.508524 ---------------------------------------------------------- Rotational constants (GHZ): 698.7214022 436.3605122 268.6100669 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9077648956 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.631D-01 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 418988. SCF Done: E(RHF) = -74.9659011708 A.U. after 7 cycles Convg = 0.1164D-12 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000187243 0.000000000 -0.000132331 2 1 0.000025309 0.000000000 0.000162826 3 1 0.000161935 0.000000000 -0.000030495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187243 RMS 0.000108974 Internal Forces: Max 0.000164359 RMS 0.000134800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 9.67D-01 RLast= 1.28D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.58776 R2 0.03302 0.58776 A1 0.03300 0.03300 0.30434 Eigenvalues --- 0.29760 0.55473 0.62752 RFO step: Lambda=-3.51876201D-08. Quartic linear search produced a step of -0.02462. Iteration 1 RMS(Cart)= 0.00016376 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86944 0.00016 0.00018 0.00009 0.00027 1.86971 R2 1.86944 0.00016 0.00018 0.00009 0.00027 1.86971 A1 1.74594 -0.00002 0.00018 -0.00031 -0.00013 1.74581 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000155 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-4.566394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.9893 -DE/DX = 0.0002 ! ! R2 R(3,1) 0.9893 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 100.0351 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -0.103821 0.000000 -0.073373 2 1 -0.022203 0.000000 0.912520 3 1 0.852767 0.000000 -0.325535 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.989265 0.000000 3 H 0.989265 1.516032 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.127131 2 1 0.000000 0.758016 -0.508524 3 1 0.000000 -0.758016 -0.508524 ---------------------------------------------------------- Rotational constants (GHZ): 698.7214022 436.3605122 268.6100669 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9077648956 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.25155 -1.25761 -0.59394 -0.45973 -0.39262 Alpha virt. eigenvalues -- 0.58192 0.69286 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.25155 -1.25761 -0.59394 -0.45973 -0.39262 1 1 O 1S 0.99422 -0.23376 0.00000 -0.10404 0.00000 2 2S 0.02585 0.84440 0.00000 0.53820 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.61268 0.00000 0.00000 5 2PZ -0.00417 -0.12288 0.00000 0.75593 0.00000 6 2 H 1S -0.00559 0.15561 0.44921 -0.29504 0.00000 7 3 H 1S -0.00559 0.15561 -0.44921 -0.29504 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.58192 0.69286 1 1 O 1S -0.12584 0.00000 2 2S 0.82040 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.95990 5 2PZ -0.76352 0.00000 6 2 H 1S -0.76927 -0.81476 7 3 H 1S -0.76927 0.81476 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10787 2 2S -0.45536 2.00667 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75076 5 2PZ -0.10813 0.60595 0.00000 0.00000 1.17310 6 2 H 1S -0.02246 -0.05508 0.00000 0.55045 -0.48426 7 3 H 1S -0.02246 -0.05508 0.00000 -0.55045 -0.48426 6 7 6 2 H 1S 0.62617 7 3 H 1S -0.18099 0.62617 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10787 2 2S -0.10779 2.00667 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75076 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.17310 6 2 H 1S -0.00112 -0.02501 0.00000 0.16116 0.11889 7 3 H 1S -0.00112 -0.02501 0.00000 0.16116 0.11889 6 7 6 2 H 1S 0.62617 7 3 H 1S -0.04542 0.62617 Gross orbital populations: 1 1 1 O 1S 1.99783 2 2S 1.84887 3 2PX 2.00000 4 2PY 1.07308 5 2PZ 1.41088 6 2 H 1S 0.83467 7 3 H 1S 0.83467 Condensed to atoms (all electrons): 1 2 3 1 O 7.822830 0.253918 0.253918 2 H 0.253918 0.626169 -0.045420 3 H 0.253918 -0.045420 0.626169 Total atomic charges: 1 1 O -0.330666 2 H 0.165333 3 H 0.165333 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 Electronic spatial extent (au): = 18.2666 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7094 Tot= 1.7094 Quadrupole moment (Debye-Ang): XX= -6.1256 YY= -4.4854 ZZ= -5.3334 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1746 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5314 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.2652 YYYY= -6.7323 ZZZZ= -5.2185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8082 XXZZ= -1.4595 YYZZ= -1.7388 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.907764895614D+00 E-N=-1.963553493534D+02 KE= 7.451890824405D+01 Symmetry A1 KE= 6.651725016864D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 5.057462452019D+00 Symmetry B2 KE= 2.944195623393D+00 1\1\ UBRISTOL-MINERVA\FOpt\RHF\STO-3G\H2O1\BALINT\08-Dec-1998\0\\# RHF /STO-3G POP=FULL OPT FREQ\\h2o 3-21G SCF\\0,1\O,-0.1038205218,0.,-0.07 33730905\H,-0.0222031643,0.,0.912519675\H,0.8527673386,0.,-0.325534950 6\\Version=SGI-G94RevE.2\State=1-A1\HF=-74.9659012\RMSD=1.164e-13\RMSF =1.090e-04\Dipole=0.5492043,0.,0.3881392\PG=C02V [C2(O1),SGV(H2)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 25.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94 Link1: Proceeding to internal job step number 2. ------------------------------------------- #N Geom=AllCheck Guess=Read RHF/STO-3G Freq ------------------------------------------- 1/10=4,29=7,30=1,38=1/1,3; 2/12=2/2; 3/11=1,25=1,30=1/1,2,3; 4/5=1,7=1/1; 5/5=2/2; 8/6=4,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=3,18=1,28=1/1; 99//99; ------------- h2o 3-21G SCF ------------- Redundant internal coordinates taken from checkpointfile: h2o.chk Charge = 0 Multiplicity = 1 O,0,-0.1038205218,0.,-0.0733730905 H,0,-0.0222031643,0.,0.912519675 H,0,0.8527673386,0.,-0.3255349506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.9893 calculate D2E/DX2 analyticall! ! R2 R(3,1) 0.9893 calculate D2E/DX2 analyticall! ! A1 A(2,1,3) 100.0351 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 -0.103821 0.000000 -0.073373 2 1 -0.022203 0.000000 0.912520 3 1 0.852767 0.000000 -0.325535 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.989265 0.000000 3 H 0.989265 1.516032 0.000000 Interatomic angles: H2-O1-H3=100.0351 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 Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.127131 2 1 0.000000 0.758016 -0.508524 3 1 0.000000 -0.758016 -0.508524 ---------------------------------------------------------- Rotational constants (GHZ): 698.7214022 436.3605122 268.6100669 Isotopes: O-16,H-1,H-1 Standard basis: STO-3G (5D, 7F) There are 4 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 1 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.296. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 7 basis functions 21 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9077648956 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.631D-01 Initial guess read from the checkpoint file: h2o.chk Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 418988. SCF Done: E(RHF) = -74.9659011708 A.U. after 1 cycles Convg = 0.2998D-13 -V/T = 2.0060 S**2 = 0.0000 Range of M.O.s used for correlation: 1 7 NBasis= 7 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 7 NOA= 5 NOB= 5 NVA= 2 NVB= 2 Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 401716. 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. 2 vectors were produced by pass 1. 2 vectors were produced by pass 2. 2 vectors were produced by pass 3. Inv2: IOpt= 1 Iter= 1 AM= 3.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 9 with in-core refinement. G2DrvN: can do 3 atoms at a time, so will make 1 passes doing MaxLOS=1. FoFDir used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 401731. There are 9 degrees of freedom in the 1st order CPHF. 8 vectors were produced by pass 0. AX will form 8 AO Fock derivatives at one time. 2 vectors were produced by pass 1. Inv2: IOpt= 1 Iter= 1 AM= 6.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -53.0819 -49.1616 -46.5459 0.0007 0.0007 0.0009 Low frequencies --- 2169.7549 4141.6089 4392.7894 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 2169.7549 4141.6089 4392.7894 Red. masses -- 1.0785 1.0491 1.0774 Frc consts -- 2.9915 10.6023 12.2489 IR Inten -- 7.2491 44.2745 29.9431 Raman Activ -- 9.2627 47.7938 21.5398 Depolar -- 0.7246 0.1791 0.7500 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 -0.45 -0.54 0.00 0.57 -0.42 0.00 -0.54 0.45 3 1 0.00 0.45 -0.54 0.00 -0.57 -0.42 0.00 -0.54 -0.45 ------------------- - 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 -- 2.58292 4.13589 6.71881 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) 33.53315 20.94188 12.89118 ROTATIONAL CONSTANTS (GHZ) 698.72140 436.36051 268.61007 Zero-point vibrational energy 64025.1 (Joules/Mol) 15.30236 (Kcal/Mol) VIBRATIONAL TEMPERATURES: 3121.78 5958.82 6320.21 (KELVIN) Zero-point correction= 0.024386 (Hartree/Particle) Thermal correction to Energy= 0.027219 Thermal correction to Enthalpy= 0.028163 Thermal correction to Gibbs Free Energy= 0.006648 Sum of electronic and zero-point Energies= -74.941515 Sum of electronic and thermal Energies= -74.938682 Sum of electronic and thermal Enthalpies= -74.937738 Sum of electronic and thermal Free Energies= -74.959253 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 17.080 5.968 45.281 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 34.609 ROTATIONAL 0.889 2.981 10.672 VIBRATIONAL 15.303 0.006 0.001 Q LOG10(Q) LN(Q) TOTAL BOT 0.874842D-03 -3.058070 -7.041496 TOTAL V=0 0.144069D+09 8.158570 18.785772 VIB (BOT) 0.607257D-11 -11.216628 -25.827240 VIB (V=0) 0.100003D+01 0.000012 0.000028 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.300436D+07 6.477751 14.915574 ROTATIONAL 0.479519D+02 1.680806 3.870199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000187243 0.000000000 -0.000132331 2 1 0.000025309 0.000000000 0.000162826 3 1 0.000161935 0.000000000 -0.000030495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187243 RMS 0.000108974 Internal Forces: Max 0.000164359 RMS 0.000134800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.65460 R2 -0.03066 0.65460 A1 0.03772 0.03772 0.29687 Eigenvalues --- 0.28839 0.63242 0.68526 Angle between quadratic step and forces= 15.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016462 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86944 0.00016 0.00000 0.00027 0.00027 1.86971 R2 1.86944 0.00016 0.00000 0.00027 0.00027 1.86971 A1 1.74594 -0.00002 0.00000 -0.00014 -0.00014 1.74580 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-4.630030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 0.9893 -DE/DX = 0.0002 ! ! R2 R(3,1) 0.9893 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 100.0351 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.25155 -1.25761 -0.59394 -0.45973 -0.39262 Alpha virt. eigenvalues -- 0.58192 0.69286 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O EIGENVALUES -- -20.25155 -1.25761 -0.59394 -0.45973 -0.39262 1 1 O 1S 0.99422 -0.23376 0.00000 -0.10404 0.00000 2 2S 0.02585 0.84440 0.00000 0.53820 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 1.00000 4 2PY 0.00000 0.00000 0.61268 0.00000 0.00000 5 2PZ -0.00417 -0.12288 0.00000 0.75593 0.00000 6 2 H 1S -0.00559 0.15561 0.44921 -0.29504 0.00000 7 3 H 1S -0.00559 0.15561 -0.44921 -0.29504 0.00000 6 7 (A1)--V (B2)--V EIGENVALUES -- 0.58192 0.69286 1 1 O 1S -0.12584 0.00000 2 2S 0.82040 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.95990 5 2PZ -0.76352 0.00000 6 2 H 1S -0.76927 -0.81476 7 3 H 1S -0.76927 0.81476 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 2.10787 2 2S -0.45536 2.00667 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75076 5 2PZ -0.10813 0.60595 0.00000 0.00000 1.17310 6 2 H 1S -0.02246 -0.05508 0.00000 0.55045 -0.48426 7 3 H 1S -0.02246 -0.05508 0.00000 -0.55045 -0.48426 6 7 6 2 H 1S 0.62617 7 3 H 1S -0.18099 0.62617 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.10787 2 2S -0.10779 2.00667 3 2PX 0.00000 0.00000 2.00000 4 2PY 0.00000 0.00000 0.00000 0.75076 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.17310 6 2 H 1S -0.00112 -0.02501 0.00000 0.16116 0.11889 7 3 H 1S -0.00112 -0.02501 0.00000 0.16116 0.11889 6 7 6 2 H 1S 0.62617 7 3 H 1S -0.04542 0.62617 Gross orbital populations: 1 1 1 O 1S 1.99783 2 2S 1.84887 3 2PX 2.00000 4 2PY 1.07308 5 2PZ 1.41088 6 2 H 1S 0.83467 7 3 H 1S 0.83467 Condensed to atoms (all electrons): 1 2 3 1 O 7.822830 0.253918 0.253918 2 H 0.253918 0.626169 -0.045420 3 H 0.253918 -0.045420 0.626169 Total atomic charges: 1 1 O -0.330666 2 H 0.165333 3 H 0.165333 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 Electronic spatial extent (au): = 18.2666 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.7094 Tot= 1.7094 Quadrupole moment (Debye-Ang): XX= -6.1256 YY= -4.4854 ZZ= -5.3334 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1746 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5314 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -3.2652 YYYY= -6.7323 ZZZZ= -5.2185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8082 XXZZ= -1.4595 YYZZ= -1.7388 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.907764895614D+00 E-N=-1.963553493534D+02 KE= 7.451890824405D+01 Symmetry A1 KE= 6.651725016864D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 5.057462452019D+00 Symmetry B2 KE= 2.944195623393D+00 Exact polarizability: 0.040 0.000 5.506 0.000 0.000 2.565 Approx polarizability: 0.020 0.000 3.937 0.000 0.000 2.605 1\1\ UBRISTOL-MINERVA\Freq\RHF\STO-3G\H2O1\BALINT\08-Dec-1998\0\\#N GE OM=ALLCHECK GUESS=READ RHF/STO-3G FREQ\\h2o 3-21G SCF\\0,1\O,-0.103820 5218,0.,-0.0733730905\H,-0.0222031643,0.,0.912519675\H,0.8527673386,0. ,-0.3255349506\\Version=SGI-G94RevE.2\State=1-A1\HF=-74.9659012\RMSD=2 .998e-14\RMSF=1.090e-04\Dipole=0.5492043,0.,0.3881392\DipoleDeriv=0.04 52218,0.,0.0540523,0.,-0.5598631,0.,0.0540523,0.,0.00694,0.1558846,0., -0.1225153,0.,0.2799316,0.,-0.0579541,0.,-0.1819655,-0.2011064,0.,0.06 8463,0.,0.2799316,0.,0.0039018,0.,0.1750255\Polar=3.5443429,0.,0.04005 82,-1.3864295,0.,4.5262638\PolarDeriv=-5.0587649,0.,0.0148423,-0.11553 65,0.,-1.4808114,0.,-1.7162409,0.,0.,-1.2129191,0.,-0.2795879,0.,0.010 4895,-1.2486841,0.,-4.3421277,-0.1167387,0.,-0.0254724,1.8155415,0.,0. 7025998,0.,-0.2430397,0.,0.,2.1645651,0.,0.2517491,0.,0.0202972,-0.576 6131,0.,5.8567777,5.1755036,0.,0.0106301,-1.700005,0.,0.7782116,0.,1.9 592806,0.,0.,-0.951646,0.,0.0278388,0.,-0.0307867,1.8252972,0.,-1.5146 5\HyperPolar=7.95971,0.,-0.0622048,0.,-2.4657757,0.,-0.043962,1.122585 9,0.,8.8845078\PG=C02V [C2(O1),SGV(H2)]\NImag=0\\0.69158895,0.,-0.0001 9088,-0.07985985,0.,0.74814866,-0.08468484,0.,-0.11297092,0.08542008,0 .,0.00009544,0.,0.,-0.00008903,0.00790322,0.,-0.63518397,0.02694949,0. ,0.65403900,-0.60690412,0.,0.19283077,-0.00073524,0.,-0.03485271,0.607 63935,0.,0.00009544,0.,0.,-0.00000640,0.,0.,-0.00008903,0.07195663,0., -0.11296469,0.08602143,0.,-0.01885503,-0.15797805,0.,0.13181972\\0.000 18724,0.,0.00013233,-0.00002531,0.,-0.00016283,-0.00016193,0.,0.000030 50\\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 94