Entering Gaussian System, Link 0=g09 Input=water.com Output=water.log Initial command: /applic/Applications/G09/g09/l1.exe /gpfs3/x981jsh/Gau-259380.inp -scrdir=/gpfs3/x981jsh/ Entering Link 1 = /applic/Applications/G09/g09/l1.exe PID= 553640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IBM64-G09RevA.02 11-Jun-2009 21-Aug-2014 ****************************************** %chk=water ------------ # B3LYP/ opt ------------ 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/11=2,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/11=2,16=1,25=1,30=1,71=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=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- comment ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 r2 H 1 r3 2 a3 Variables: r2 0.9802 r3 0.9802 a3 104.51 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9802 estimate D2E/DX2 ! ! R2 R(1,3) 0.9802 estimate D2E/DX2 ! ! A1 A(2,1,3) 104.51 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 0.980200 3 1 0 0.948935 0.000000 -0.245588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.980200 0.000000 3 H 0.980200 1.550173 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.120006 2 1 0 0.000000 0.775086 -0.480022 3 1 0 0.000000 -0.775086 -0.480022 --------------------------------------------------------------------- Rotational constants (GHZ): 784.1602098 417.3514746 272.3822200 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9792317100 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1=000000000000 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) 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 ints in memory in canonical form, NReq=889858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -75.3173013980 A.U. after 9 cycles Convg = 0.2832D-10 -V/T = 2.0103 ********************************************************************** 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 -- -18.83798 -0.92507 -0.43471 -0.23195 -0.14312 Alpha virt. eigenvalues -- 0.33513 0.44781 Condensed to atoms (all electrons): 1 2 3 1 O 7.849995 0.248658 0.248658 2 H 0.248658 0.619202 -0.041515 3 H 0.248658 -0.041515 0.619202 Mulliken atomic charges: 1 1 O -0.347311 2 H 0.173656 3 H 0.173656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 18.1552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6408 Tot= 1.6408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1186 YY= -4.3694 ZZ= -5.3933 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8248 YY= 0.9244 ZZ= -0.0996 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1197 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0191 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5403 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.2577 YYYY= -6.7589 ZZZZ= -5.0140 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8297 XXZZ= -1.4155 YYZZ= -1.7436 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.979231710033D+00 E-N=-1.965344490802D+02 KE= 7.454974345231D+01 Symmetry A1 KE= 6.657305199913D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 5.057462452019D+00 Symmetry B2 KE= 2.919229001161D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.060453680 0.000000000 -0.046799802 2 1 0.014973453 0.000000000 0.043103475 3 1 0.045480226 0.000000000 0.003696328 ------------------------------------------------------------------- Cartesian Forces: Max 0.060453680 RMS 0.033348491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043103475 RMS 0.038665555 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51346 R2 0.00000 0.51346 A1 0.00000 0.00000 0.16000 Eigenvalues --- 0.16000 0.51346 0.51346 RFO step: Lambda=-1.15613231D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08244588 RMS(Int)= 0.00628099 Iteration 2 RMS(Cart)= 0.00733752 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85231 0.04310 0.00000 0.08210 0.08210 1.93441 R2 1.85231 0.04310 0.00000 0.08210 0.08210 1.93441 A1 1.82404 -0.02774 0.00000 -0.16167 -0.16167 1.66238 Item Value Threshold Converged? Maximum Force 0.043103 0.000450 NO RMS Force 0.038666 0.000300 NO Maximum Displacement 0.089564 0.001800 NO RMS Displacement 0.085227 0.001200 NO Predicted change in Energy=-6.009667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.047395 0.000000 -0.036691 2 1 0 0.035258 0.000000 0.983612 3 1 0 0.961072 0.000000 -0.212309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.023645 0.000000 3 H 1.023645 1.512401 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.137987 2 1 0 0.000000 0.756201 -0.551947 3 1 0 0.000000 -0.756201 -0.551947 --------------------------------------------------------------------- Rotational constants (GHZ): 593.1058228 438.4580493 252.0949299 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6211560332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1=000000000000 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=889858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -75.3225759011 A.U. after 9 cycles Convg = 0.1886D-08 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001401262 0.000000000 0.001084777 2 1 -0.004818489 0.000000000 0.004776858 3 1 0.003417227 0.000000000 -0.005861635 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861635 RMS 0.003252566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010036602 RMS 0.006806015 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.27D-03 DEPred=-6.01D-03 R= 8.78D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9711D-01 Trust test= 8.78D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.47376 R2 -0.03970 0.47376 A1 -0.01915 -0.01915 0.21419 Use linear search instead of GDIIS. Eigenvalues --- 0.21090 0.43734 0.51346 RFO step: Lambda=-5.35918397D-04 EMin= 2.10903215D-01 Quartic linear search produced a step of -0.07435. Iteration 1 RMS(Cart)= 0.03592873 RMS(Int)= 0.00051174 Iteration 2 RMS(Cart)= 0.00035039 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.13D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93441 0.00437 -0.00610 0.01823 0.01212 1.94653 R2 1.93441 0.00437 -0.00610 0.01823 0.01212 1.94653 A1 1.66238 0.01004 0.01202 0.03734 0.04935 1.71173 Item Value Threshold Converged? Maximum Force 0.010037 0.000450 NO RMS Force 0.006806 0.000300 NO Maximum Displacement 0.037988 0.001800 NO RMS Displacement 0.035851 0.001200 NO Predicted change in Energy=-2.996174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.039665 0.000000 -0.030706 2 1 0 0.018148 0.000000 0.997730 3 1 0 0.970453 0.000000 -0.232411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.030060 0.000000 3 H 1.030060 1.555677 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.135054 2 1 0 0.000000 0.777839 -0.540216 3 1 0 0.000000 -0.777839 -0.540216 --------------------------------------------------------------------- Rotational constants (GHZ): 619.1444920 414.4032139 248.2473386 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5599108924 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1=000000000000 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=889858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -75.3227210894 A.U. after 9 cycles Convg = 0.3242D-08 -V/T = 2.0115 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000359454 0.000000000 0.000278269 2 1 0.002197325 0.000000000 -0.003209693 3 1 -0.002556779 0.000000000 0.002931424 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209693 RMS 0.001839909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004621078 RMS 0.003667118 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-04 DEPred=-3.00D-04 R= 4.85D-01 Trust test= 4.85D-01 RLast= 5.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50855 R2 -0.00491 0.50855 A1 0.02731 0.02731 0.28357 Use linear search instead of GDIIS. Eigenvalues --- 0.27699 0.51022 0.51346 RFO step: Lambda=-1.67247212D-06 EMin= 2.76986300D-01 Quartic linear search produced a step of -0.34099. Iteration 1 RMS(Cart)= 0.01202329 RMS(Int)= 0.00005444 Iteration 2 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94653 -0.00308 -0.00413 -0.00119 -0.00532 1.94121 R2 1.94653 -0.00308 -0.00413 -0.00119 -0.00532 1.94121 A1 1.71173 -0.00462 -0.01683 0.00121 -0.01562 1.69611 Item Value Threshold Converged? Maximum Force 0.004621 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.012690 0.001800 NO RMS Displacement 0.012028 0.001200 NO Predicted change in Energy=-5.157912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041876 0.000000 -0.032418 2 1 0 0.023789 0.000000 0.992726 3 1 0 0.967022 0.000000 -0.225696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.027245 0.000000 3 H 1.027245 1.540857 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.135893 2 1 0 0.000000 0.770429 -0.543571 3 1 0 0.000000 -0.770429 -0.543571 --------------------------------------------------------------------- Rotational constants (GHZ): 611.5253135 422.4129055 249.8371563 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. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 7 basis functions, 21 primitive gaussians, 7 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5857068526 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 7 RedAO= T NBF= 4 0 1 2 NBsUse= 7 1.00D-06 NBFU= 4 0 1 2 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=889858. SCF Done: E(RB3LYP) = -75.3227738625 A.U. after 6 cycles Convg = 0.6506D-12 -V/T = 2.0114 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000101970 0.000000000 0.000078939 2 1 -0.000023976 0.000000000 -0.000074358 3 1 -0.000077993 0.000000000 -0.000004581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101970 RMS 0.000056605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000075738 RMS 0.000065468 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.28D-05 DEPred=-5.16D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.2021D-02 Trust test= 1.02D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50674 R2 -0.00672 0.50674 A1 0.02213 0.02213 0.28309 Use linear search instead of GDIIS. Eigenvalues --- 0.27867 0.50444 0.51346 RFO step: Lambda=-2.93475903D-08 EMin= 2.78666319D-01 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00010418 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94121 -0.00008 -0.00001 -0.00015 -0.00016 1.94105 R2 1.94121 -0.00008 -0.00001 -0.00015 -0.00016 1.94105 A1 1.69611 0.00004 -0.00003 0.00019 0.00016 1.69627 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.490362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0272 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0272 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 97.1799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041876 0.000000 -0.032418 2 1 0 0.023789 0.000000 0.992726 3 1 0 0.967022 0.000000 -0.225696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.027245 0.000000 3 H 1.027245 1.540857 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.135893 2 1 0 0.000000 0.770429 -0.543571 3 1 0 0.000000 -0.770429 -0.543571 --------------------------------------------------------------------- Rotational constants (GHZ): 611.5253135 422.4129055 249.8371563 ********************************************************************** 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 -- -18.85230 -0.91215 -0.40443 -0.25487 -0.14608 Alpha virt. eigenvalues -- 0.30414 0.38663 Condensed to atoms (all electrons): 1 2 3 1 O 7.833140 0.232493 0.232493 2 H 0.232493 0.656076 -0.037633 3 H 0.232493 -0.037633 0.656076 Mulliken atomic charges: 1 1 O -0.298126 2 H 0.149063 3 H 0.149063 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 18.7981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5935 Tot= 1.5935 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1631 YY= -4.5852 ZZ= -5.2858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8184 YY= 0.7595 ZZ= 0.0589 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0664 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0571 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4953 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3.3068 YYYY= -7.0774 ZZZZ= -5.5909 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.8697 XXZZ= -1.5379 YYZZ= -1.8270 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.585706852607D+00 E-N=-1.957057788796D+02 KE= 7.447158734080D+01 Symmetry A1 KE= 6.646908323080D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 5.057462452019D+00 Symmetry B2 KE= 2.945041657986D+00 B after Tr= 0.179323 0.000000 0.138822 Rot= -0.311389 0.634852 -0.634852 -0.311389 Ang= 216.29 deg. Final structure in terms of initial Z-matrix: O H,1,r2 H,1,r3,2,a3 Variables: r2=1.02724476 r3=1.02724476 a3=97.17993036 1\1\GINC-GAIA17\FOpt\RB3LYP\STO-3G\H2O1\X981JSH\21-Aug-2014\0\\# B3LYP / opt\\comment\\0,1\O,-0.0418758259,0.,-0.0324178839\H,0.0237890602,0. ,0.9927259703\H,0.967022234,0.,-0.2256961906\\Version=IBM64-G09RevA.02 \State=1-A1\HF=-75.3227739\RMSD=6.506e-13\RMSF=5.660e-05\Dipole=0.4957 456,0.,0.3837781\Quadrupole=0.238968,-0.6084354,0.3694674,0.,-0.252120 3,0.\PG=C02V [C2(O1),SGV(H2)]\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Aug 21 14:19:55 2014.