Entering Link 1 = C:\G03W\l1.exe PID= 4708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 04-Feb-2009 ****************************************** %chk=chinyau_h2o_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; ---------------- H2O optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.96 B2 0.96 A1 109.5 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 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-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 0.960000 3 1 0 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 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 0.110812 2 1 0 0.000000 0.783976 -0.443248 3 1 0 0.000000 -0.783976 -0.443248 --------------------------------------------------------------------- Rotational constants (GHZ): 919.6759604 407.9403277 282.5913753 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571159803 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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) 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= 1701161. 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) = -75.9715018647 A.U. after 9 cycles Convg = 0.5017D-08 -V/T = 2.0056 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.99134 -0.98433 -0.51396 -0.31443 -0.25548 Alpha virt. eigenvalues -- 0.10040 0.19500 0.95468 0.98613 1.44157 Alpha virt. eigenvalues -- 1.50778 1.65801 2.74514 Condensed to atoms (all electrons): 1 2 3 1 O 8.159921 0.253262 0.253262 2 H 0.253262 0.454807 -0.041291 3 H 0.253262 -0.041291 0.454807 Mulliken atomic charges: 1 1 O -0.666444 2 H 0.333222 3 H 0.333222 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): = 18.5762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1902 Tot= 2.1902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7744 YY= -4.0304 ZZ= -5.9174 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2003 YY= 1.5437 ZZ= -0.3434 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9652 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2560 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.1622 YYYY= -5.7180 ZZZZ= -5.2808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8892 XXZZ= -1.6096 YYZZ= -1.6037 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157115980271D+00 E-N=-1.982527040766D+02 KE= 7.554600596660D+01 Symmetry A1 KE= 6.742227162230D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.725011829372D+00 Symmetry B2 KE= 3.398722514927D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.035311949 0.000000000 -0.024956018 2 1 0.006226331 0.000000000 0.028650580 3 1 0.029085617 0.000000000 -0.003694562 ------------------------------------------------------------------- Cartesian Forces: Max 0.035311949 RMS 0.019969372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028650580 RMS 0.024285098 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=-3.71905342D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03834120 RMS(Int)= 0.00140226 Iteration 2 RMS(Cart)= 0.00161209 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.02865 0.00000 0.05130 0.05130 1.86544 R2 1.81414 0.02865 0.00000 0.05130 0.05130 1.86544 A1 1.91114 -0.01130 0.00000 -0.06899 -0.06899 1.84214 Item Value Threshold Converged? Maximum Force 0.028651 0.000450 NO RMS Force 0.024285 0.000300 NO Maximum Displacement 0.044376 0.001800 NO RMS Displacement 0.038553 0.001200 NO Predicted change in Energy=-1.878165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023483 0.000000 -0.016596 2 1 0 0.010563 0.000000 0.969965 3 1 0 0.917856 0.000000 -0.313824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.987149 0.000000 3 H 0.987149 1.572035 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 0.119439 2 1 0 0.000000 0.786017 -0.477754 3 1 0 0.000000 -0.786017 -0.477754 --------------------------------------------------------------------- Rotational constants (GHZ): 791.6230741 405.8240717 268.2871643 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9136816685 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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 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= 1701161. 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) = -75.9737962748 A.U. after 9 cycles Convg = 0.8596D-08 -V/T = 2.0067 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009073839 0.000000000 -0.006412756 2 1 0.002209656 0.000000000 0.006499380 3 1 0.006864183 0.000000000 -0.000086624 ------------------------------------------------------------------- Cartesian Forces: Max 0.009073839 RMS 0.004918299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006571723 RMS 0.005775674 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= 1.22D+00 RLast= 1.00D-01 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.50950 R2 -0.04523 0.50950 A1 0.02522 0.02522 0.14758 Eigenvalues --- 0.14361 0.46824 0.55473 RFO step: Lambda=-1.85819226D-05. Quartic linear search produced a step of 0.36477. Iteration 1 RMS(Cart)= 0.01783696 RMS(Int)= 0.00029577 Iteration 2 RMS(Cart)= 0.00033488 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86544 0.00657 0.01871 -0.00169 0.01702 1.88246 R2 1.86544 0.00657 0.01871 -0.00169 0.01702 1.88246 A1 1.84214 -0.00370 -0.02517 -0.00983 -0.03499 1.80715 Item Value Threshold Converged? Maximum Force 0.006572 0.000450 NO RMS Force 0.005776 0.000300 NO Maximum Displacement 0.019789 0.001800 NO RMS Displacement 0.017962 0.001200 NO Predicted change in Energy=-1.584153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033955 0.000000 -0.023997 2 1 0 0.017815 0.000000 0.970814 3 1 0 0.921076 0.000000 -0.307272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.996157 0.000000 3 H 0.996157 1.565051 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 0.123286 2 1 0 0.000000 0.782525 -0.493142 3 1 0 0.000000 -0.782525 -0.493142 --------------------------------------------------------------------- Rotational constants (GHZ): 742.9906088 409.4539985 263.9783931 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8376190979 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1701161. SCF Done: E(RB+HF-LYP) = -75.9739602085 A.U. after 7 cycles Convg = 0.3101D-08 -V/T = 2.0071 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000240665 0.000000000 0.000170085 2 1 -0.000685080 0.000000000 0.000714057 3 1 0.000444416 0.000000000 -0.000884142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884142 RMS 0.000476710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001357753 RMS 0.000959423 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= 1.03D+00 RLast= 4.25D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.47371 R2 -0.08102 0.47371 A1 0.02260 0.02260 0.16656 Eigenvalues --- 0.16213 0.39712 0.55473 RFO step: Lambda=-1.07665958D-05. Quartic linear search produced a step of -0.06518. Iteration 1 RMS(Cart)= 0.00511292 RMS(Int)= 0.00001216 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 3 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 1.88246 0.00068 -0.00111 0.00238 0.00127 1.88373 R2 1.88246 0.00068 -0.00111 0.00238 0.00127 1.88373 A1 1.80715 0.00136 0.00228 0.00555 0.00783 1.81498 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.005496 0.001800 NO RMS Displacement 0.005110 0.001200 NO Predicted change in Energy=-6.163304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032511 0.000000 -0.022976 2 1 0 0.015398 0.000000 0.972701 3 1 0 0.922049 0.000000 -0.310180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.996830 0.000000 3 H 0.996830 1.570923 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 0.122755 2 1 0 0.000000 0.785462 -0.491020 3 1 0 0.000000 -0.785462 -0.491020 --------------------------------------------------------------------- Rotational constants (GHZ): 749.4276738 406.3985783 263.5052981 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 13 basis functions, 21 primitive gaussians, 13 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8306222884 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 13 RedAO= T NBF= 7 0 2 4 NBsUse= 13 1.00D-06 NBFU= 7 0 2 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1701161. SCF Done: E(RB+HF-LYP) = -75.9739651523 A.U. after 6 cycles Convg = 0.5875D-08 -V/T = 2.0071 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000044067 0.000000000 0.000031143 2 1 0.000119298 0.000000000 -0.000215551 3 1 -0.000163365 0.000000000 0.000184408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215551 RMS 0.000117521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243981 RMS 0.000221634 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 D2CorX and points 1 2 3 4 Trust test= 8.02D-01 RLast= 8.03D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.49264 R2 -0.06209 0.49264 A1 0.04344 0.04344 0.19054 Eigenvalues --- 0.17573 0.44537 0.55473 RFO step: Lambda=-2.43255659D-08. Quartic linear search produced a step of -0.16564. Iteration 1 RMS(Cart)= 0.00081859 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88373 -0.00021 -0.00021 -0.00016 -0.00037 1.88336 R2 1.88373 -0.00021 -0.00021 -0.00016 -0.00037 1.88336 A1 1.81498 -0.00024 -0.00130 0.00018 -0.00111 1.81386 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000222 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-2.138966D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9968 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9968 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.9905 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.032511 0.000000 -0.022976 2 1 0 0.015398 0.000000 0.972701 3 1 0 0.922049 0.000000 -0.310180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.996830 0.000000 3 H 0.996830 1.570923 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 0.122755 2 1 0 0.000000 0.785462 -0.491020 3 1 0 0.000000 -0.785462 -0.491020 --------------------------------------------------------------------- Rotational constants (GHZ): 749.4276738 406.3985783 263.5052981 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.00323 -0.97569 -0.49248 -0.32682 -0.25682 Alpha virt. eigenvalues -- 0.08719 0.17662 0.91326 0.97459 1.43857 Alpha virt. eigenvalues -- 1.52764 1.64455 2.73013 Condensed to atoms (all electrons): 1 2 3 1 O 8.159163 0.239589 0.239589 2 H 0.239589 0.482843 -0.041603 3 H 0.239589 -0.041603 0.482843 Mulliken atomic charges: 1 1 O -0.638341 2 H 0.319170 3 H 0.319170 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): = 19.1430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2381 Tot= 2.2381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8552 YY= -4.2454 ZZ= -5.8256 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2131 YY= 1.3967 ZZ= -0.1835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9528 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0622 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.2544 YYYY= -6.2673 ZZZZ= -5.6823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9860 XXZZ= -1.7077 YYZZ= -1.6747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.830622288448D+00 E-N=-1.975250860108D+02 KE= 7.543831106577D+01 Symmetry A1 KE= 6.735567018772D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.745502365419D+00 Symmetry B2 KE= 3.337138512629D+00 Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.9968295 B2=0.9968295 A1=103.99051505 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|H2O1|PCUSER|04-Feb-2009|0||# opt b3lyp/ 3-21g geom=connectivity||H2O optimisation||0,1|O,-0.0325105848,0.,-0.0 229762097|H,0.0153978438,0.,0.9727013666|H,0.9220485722,0.,-0.31017974 27||Version=IA32W-G03RevE.01|State=1-A1|HF=-75.9739652|RMSD=5.875e-009 |RMSF=1.175e-004|Thermal=0.|Dipole=0.7190751,0.,0.508192|PG=C02V [C2(O 1),SGV(H2)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 04 01:30:08 2009.