Entering Link 1 = C:\G03W\l1.exe PID= 5932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 03-Feb-2009 ****************************************** %chk=gabriele_uliana_H20_optimised_6311Gdp %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------- # opt b3lyp/6-311g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96526 B2 0.96526 A1 103.69555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9653 estimate D2E/DX2 ! ! R2 R(1,3) 0.9653 estimate D2E/DX2 ! ! A1 A(2,1,3) 103.6955 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.965263 3 1 0 0.937818 0.000000 -0.228538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965263 0.000000 3 H 0.965263 1.518112 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119259 2 1 0 0.000000 0.759056 -0.477035 3 1 0 0.000000 -0.759056 -0.477035 --------------------------------------------------------------------- Rotational constants (GHZ): 794.0111175 435.1654665 281.1038079 Standard basis: 6-311G(d,p) (5D, 7F) There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 9 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. 30 basis functions, 48 primitive gaussians, 31 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1201084551 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 14 2 5 9 NBsUse= 30 1.00D-06 NBFU= 14 2 5 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (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= 1843921. 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) = -76.4474282088 A.U. after 9 cycles Convg = 0.7703D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10327 -1.00132 -0.52015 -0.37649 -0.29921 Alpha virt. eigenvalues -- 0.02796 0.10323 0.37649 0.42231 0.76024 Alpha virt. eigenvalues -- 0.76426 0.86169 1.06703 1.23919 1.26809 Alpha virt. eigenvalues -- 1.45771 1.65671 1.91630 2.04756 2.28717 Alpha virt. eigenvalues -- 2.48042 3.11012 3.15096 3.31548 3.58637 Alpha virt. eigenvalues -- 3.81917 4.76404 5.18383 5.59441 49.83803 Condensed to atoms (all electrons): 1 2 3 1 O 7.855154 0.309225 0.309225 2 H 0.309225 0.491184 -0.037210 3 H 0.309225 -0.037210 0.491184 Mulliken atomic charges: 1 1 O -0.473603 2 H 0.236801 3 H 0.236801 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): = 19.2270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0729 Tot= 2.0729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2073 YY= -4.3286 ZZ= -6.0575 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3428 YY= 1.5359 ZZ= -0.1930 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1829 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3105 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2210 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3194 YYYY= -6.2258 ZZZZ= -6.4303 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1985 XXZZ= -2.0146 YYZZ= -1.7709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.120108455076D+00 E-N=-1.994053504803D+02 KE= 7.630846414531D+01 Symmetry A1 KE= 6.802577746553D+01 Symmetry A2 KE= 3.315250313320D-35 Symmetry B1 KE= 4.668935380141D+00 Symmetry B2 KE= 3.613751299638D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003055661 0.000000000 0.002400445 2 1 0.000034568 0.000000000 -0.003189087 3 1 -0.003090229 0.000000000 0.000788642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189087 RMS 0.001984443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003189087 RMS 0.002604133 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 0.54357 R2 0.00000 0.54357 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.54357 0.54357 RFO step: Lambda=-3.74453940D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00425064 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82408 -0.00319 0.00000 -0.00587 -0.00587 1.81822 R2 1.82408 -0.00319 0.00000 -0.00587 -0.00587 1.81822 A1 1.80983 -0.00006 0.00000 -0.00039 -0.00039 1.80943 Item Value Threshold Converged? Maximum Force 0.003189 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.004250 0.001200 NO Predicted change in Energy=-1.872270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000927 0.000000 0.000728 2 1 0 0.001117 0.000000 0.962887 3 1 0 0.935774 0.000000 -0.226891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962158 0.000000 3 H 0.962158 1.512995 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118905 2 1 0 0.000000 0.756498 -0.475620 3 1 0 0.000000 -0.756498 -0.475620 --------------------------------------------------------------------- Rotational constants (GHZ): 798.7425903 438.1137733 282.9270564 Standard basis: 6-311G(d,p) (5D, 7F) There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 9 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. 30 basis functions, 48 primitive gaussians, 31 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1495890738 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 14 2 5 9 NBsUse= 30 1.00D-06 NBFU= 14 2 5 9 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1843921. SCF Done: E(RB+HF-LYP) = -76.4474475383 A.U. after 7 cycles Convg = 0.1038D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000348422 0.000000000 0.000273711 2 1 -0.000199595 0.000000000 -0.000104542 3 1 -0.000148826 0.000000000 -0.000169169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348422 RMS 0.000181919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000362870 RMS 0.000226237 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 D2CorX and points 1 2 Trust test= 1.03D+00 RLast= 8.31D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.53364 R2 -0.00993 0.53364 A1 0.03076 0.03076 0.16488 Eigenvalues --- 0.15968 0.52891 0.54357 RFO step: Lambda=-8.81824819D-07. Quartic linear search produced a step of 0.02949. Iteration 1 RMS(Cart)= 0.00122576 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81822 -0.00010 -0.00017 -0.00016 -0.00033 1.81788 R2 1.81822 -0.00010 -0.00017 -0.00016 -0.00033 1.81788 A1 1.80943 0.00036 -0.00001 0.00234 0.00233 1.81176 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000226 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-4.572424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001446 0.000000 0.001136 2 1 0 0.000517 0.000000 0.963117 3 1 0 0.935856 0.000000 -0.227528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961982 0.000000 3 H 0.961982 1.514099 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118707 2 1 0 0.000000 0.757049 -0.474829 3 1 0 0.000000 -0.757049 -0.474829 --------------------------------------------------------------------- Rotational constants (GHZ): 801.4076433 437.4755016 282.9937692 Standard basis: 6-311G(d,p) (5D, 7F) There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 9 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. 30 basis functions, 48 primitive gaussians, 31 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1509527870 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 14 2 5 9 NBsUse= 30 1.00D-06 NBFU= 14 2 5 9 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1843921. SCF Done: E(RB+HF-LYP) = -76.4474480062 A.U. after 6 cycles Convg = 0.1706D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006191 0.000000000 0.000004863 2 1 -0.000005311 0.000000000 0.000000389 3 1 -0.000000880 0.000000000 -0.000005252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000003631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009654 RMS 0.000005583 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 D2CorX and points 1 2 3 Trust test= 1.02D+00 RLast= 2.37D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.53484 R2 -0.00872 0.53484 A1 0.03050 0.03050 0.16063 Eigenvalues --- 0.15561 0.53114 0.54357 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.02491. Iteration 1 RMS(Cart)= 0.00003389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81788 0.00000 -0.00001 0.00001 0.00000 1.81788 R2 1.81788 0.00000 -0.00001 0.00001 0.00000 1.81788 A1 1.81176 0.00001 0.00006 0.00000 0.00006 1.81182 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000035 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-2.941210D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.962 -DE/DX = 0.0 ! ! R2 R(1,3) 0.962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.8062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001446 0.000000 0.001136 2 1 0 0.000517 0.000000 0.963117 3 1 0 0.935856 0.000000 -0.227528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961982 0.000000 3 H 0.961982 1.514099 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118707 2 1 0 0.000000 0.757049 -0.474829 3 1 0 0.000000 -0.757049 -0.474829 --------------------------------------------------------------------- Rotational constants (GHZ): 801.4076433 437.4755016 282.9937692 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.10268 -1.00264 -0.52157 -0.37650 -0.29942 Alpha virt. eigenvalues -- 0.02862 0.10392 0.37821 0.42396 0.75996 Alpha virt. eigenvalues -- 0.76423 0.86215 1.06656 1.23967 1.26840 Alpha virt. eigenvalues -- 1.45891 1.65882 1.92085 2.05068 2.28826 Alpha virt. eigenvalues -- 2.47959 3.11248 3.15456 3.31975 3.58939 Alpha virt. eigenvalues -- 3.82251 4.76465 5.18706 5.60558 49.84217 Condensed to atoms (all electrons): 1 2 3 1 O 7.852824 0.310335 0.310335 2 H 0.310335 0.490230 -0.037311 3 H 0.310335 -0.037311 0.490230 Mulliken atomic charges: 1 1 O -0.473493 2 H 0.236747 3 H 0.236747 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): = 19.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0701 Tot= 2.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2001 YY= -4.3289 ZZ= -6.0588 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3375 YY= 1.5337 ZZ= -0.1962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1856 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3128 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2141 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3102 YYYY= -6.1928 ZZZZ= -6.4052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1890 XXZZ= -2.0079 YYZZ= -1.7666 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.150952786978D+00 E-N=-1.994718157574D+02 KE= 7.631968147890D+01 Symmetry A1 KE= 6.803045829517D+01 Symmetry A2 KE= 2.417181786144D-35 Symmetry B1 KE= 4.668100361595D+00 Symmetry B2 KE= 3.621122822140D+00 Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96198155 B2=0.96198155 A1=103.80624076 1|1|UNPC-UNK|FOpt|RB3LYP|6-311G(d,p)|H2O1|PCUSER|03-Feb-2009|0||# opt b3lyp/6-311g(d,p) geom=connectivity||Title Card Required||0,1|O,0.0014 459298,0.,0.0011358836|H,0.0005166818,0.,0.9631169825|H,0.9358555074,0 .,-0.2275281484||Version=IA32W-G03RevE.01|State=1-A1|HF=-76.447448|RMS D=1.706e-009|RMSF=3.631e-006|Thermal=0.|Dipole=0.640459,0.,0.5031274|P G=C02V [C2(O1),SGV(H2)]||@ WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 03 12:24:56 2009.