Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110063/Gau-7827.inp" -scrdir="/scratch/webmo-13362/110063/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, 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, T. Keith, 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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- H2O Water C2v optimization -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 1.05 B2 1.05 A1 109.47122 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(1,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 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 1.050000 3 1 0 0.989949 0.000000 -0.350000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.714643 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 0.121244 2 1 0 0.000000 0.857321 -0.484974 3 1 0 0.000000 -0.857321 -0.484974 --------------------------------------------------------------------- Rotational constants (GHZ): 768.2279737 341.1259186 236.2298226 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.3722751177 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.86D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -76.3972996910 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14820 -0.96223 -0.49686 -0.35550 -0.28406 Alpha virt. eigenvalues -- 0.03780 0.12024 0.75895 0.76734 0.89286 Alpha virt. eigenvalues -- 0.89462 1.06255 1.15711 1.75991 1.76202 Alpha virt. eigenvalues -- 1.79767 2.19639 2.44017 3.52078 Condensed to atoms (all electrons): 1 2 3 1 O 8.310527 0.223037 0.223037 2 H 0.223037 0.413793 -0.015130 3 H 0.223037 -0.015130 0.413793 Mulliken charges: 1 1 O -0.756600 2 H 0.378300 3 H 0.378300 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 20.2993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0157 Tot= 2.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3574 YY= -3.8871 ZZ= -6.1738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5513 YY= 1.9190 ZZ= -0.3677 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9919 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2460 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4298 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3976 YYYY= -6.6396 ZZZZ= -6.7194 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.3912 XXZZ= -2.0705 YYZZ= -1.8868 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.372275117694D+00 E-N=-1.972281638778D+02 KE= 7.556853291236D+01 Symmetry A1 KE= 6.759319946448D+01 Symmetry A2 KE= 5.831149746126D-35 Symmetry B1 KE= 4.614306177264D+00 Symmetry B2 KE= 3.361027270618D+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 0.040875249 0.000000000 0.028903166 2 1 0.012648776 0.000000000 -0.061242820 3 1 -0.053524025 0.000000000 0.032339654 ------------------------------------------------------------------- Cartesian Forces: Max 0.061242820 RMS 0.033874815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061242820 RMS 0.052061721 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 0.39877 R2 0.00000 0.39877 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.39877 0.39877 RFO step: Lambda=-2.13300637D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16204934 RMS(Int)= 0.00743077 Iteration 2 RMS(Cart)= 0.00530345 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.02D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.06124 0.00000 -0.14578 -0.14578 1.83843 R2 1.98421 -0.06124 0.00000 -0.14578 -0.14578 1.83843 A1 1.91063 -0.02510 0.00000 -0.13841 -0.13841 1.77222 Item Value Threshold Converged? Maximum Force 0.061243 0.000450 NO RMS Force 0.052062 0.000300 NO Maximum Displacement 0.163339 0.001800 NO RMS Displacement 0.160253 0.001200 NO Predicted change in Energy=-1.132266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004923 0.000000 -0.003481 2 1 0 0.062350 0.000000 0.967045 3 1 0 0.932522 0.000000 -0.263565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.972855 0.000000 3 H 0.972855 1.507183 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 0.123052 2 1 0 0.000000 0.753592 -0.492209 3 1 0 0.000000 -0.753592 -0.492209 --------------------------------------------------------------------- Rotational constants (GHZ): 745.8094542 441.4991725 277.3282780 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0541823467 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.26D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110063/Gau-7828.chk" 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) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -76.4088188739 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0079 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 0.007071057 0.000000000 0.004999992 2 1 -0.003538483 0.000000000 -0.002495818 3 1 -0.003532574 0.000000000 -0.002504174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071057 RMS 0.003535529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172395 RMS 0.004205304 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= -1.15D-02 DEPred=-1.13D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4496D-01 Trust test= 1.02D+00 RLast= 2.48D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.38998 R2 -0.00879 0.38998 A1 0.02122 0.02122 0.18122 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17681 0.38560 0.39877 RFO step: Lambda=-2.72411942D-04 EMin= 1.76809546D-01 Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.01861821 RMS(Int)= 0.00026479 Iteration 2 RMS(Cart)= 0.00026901 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83843 -0.00273 0.00031 -0.00955 -0.00925 1.82918 R2 1.83843 -0.00273 0.00031 -0.00955 -0.00925 1.82918 A1 1.77222 0.00617 0.00029 0.03573 0.03603 1.80825 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.004205 0.000300 NO Maximum Displacement 0.017178 0.001800 NO RMS Displacement 0.018489 0.001200 NO Predicted change in Energy=-1.368868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004167 0.000000 0.002947 2 1 0 0.053697 0.000000 0.969642 3 1 0 0.932086 0.000000 -0.272588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.967963 0.000000 3 H 0.967963 1.521415 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 0.119712 2 1 0 0.000000 0.760707 -0.478850 3 1 0 0.000000 -0.760707 -0.478850 --------------------------------------------------------------------- Rotational constants (GHZ): 788.0053374 433.2782533 279.5628949 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0948856341 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110063/Gau-7828.chk" 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) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. SCF Done: E(RB3LYP) = -76.4089520989 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0077 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 -0.000618961 0.000000000 -0.000437672 2 1 -0.000088737 0.000000000 0.000782001 3 1 0.000707699 0.000000000 -0.000344329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782001 RMS 0.000448884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000776436 RMS 0.000648349 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.33D-04 DEPred=-1.37D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 8.4853D-01 1.1498D-01 Trust test= 9.73D-01 RLast= 3.83D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.40805 R2 0.00928 0.40805 A1 0.00964 0.00964 0.16974 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16899 0.39877 0.41807 RFO step: Lambda=-2.99805209D-06 EMin= 1.68989913D-01 Quartic linear search produced a step of -0.02122. Iteration 1 RMS(Cart)= 0.00172370 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82918 0.00078 0.00020 0.00164 0.00183 1.83102 R2 1.82918 0.00078 0.00020 0.00164 0.00183 1.83102 A1 1.80825 0.00024 -0.00076 0.00194 0.00117 1.80942 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.001724 0.001200 NO Predicted change in Energy=-1.562034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004084 0.000000 0.002888 2 1 0 0.053095 0.000000 0.970581 3 1 0 0.932771 0.000000 -0.273468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6009169 432.0122433 278.9845584 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0856158179 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110063/Gau-7828.chk" 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) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. SCF Done: E(RB3LYP) = -76.4089532558 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0078 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 0.000132846 0.000000000 0.000093937 2 1 0.000037629 0.000000000 -0.000194120 3 1 -0.000170475 0.000000000 0.000100184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194120 RMS 0.000107842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191968 RMS 0.000164556 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-06 DEPred=-1.56D-06 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-03 DXNew= 8.4853D-01 8.5390D-03 Trust test= 7.41D-01 RLast= 2.85D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.45367 R2 0.05490 0.45367 A1 0.03044 0.03044 0.17947 ITU= 1 1 1 0 Eigenvalues --- 0.17393 0.39877 0.51411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.15952118D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79492 0.20508 Iteration 1 RMS(Cart)= 0.00039647 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.00D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83102 -0.00019 -0.00038 0.00002 -0.00036 1.83066 R2 1.83102 -0.00019 -0.00038 0.00002 -0.00036 1.83066 A1 1.80942 -0.00009 -0.00024 -0.00012 -0.00036 1.80906 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-8.403948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.6723 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004084 0.000000 0.002888 2 1 0 0.053095 0.000000 0.970581 3 1 0 0.932771 0.000000 -0.273468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6009169 432.0122433 278.9845584 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13819 -0.99777 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06254 0.14805 0.77244 0.86067 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06575 1.19333 1.72921 1.74641 Alpha virt. eigenvalues -- 1.77986 2.28033 2.57678 3.55184 Condensed to atoms (all electrons): 1 2 3 1 O 8.289258 0.242524 0.242524 2 H 0.242524 0.393703 -0.023381 3 H 0.242524 -0.023381 0.393703 Mulliken charges: 1 1 O -0.774307 2 H 0.387154 3 H 0.387154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0623 ZZZZ= -6.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1180 XXZZ= -1.9683 YYZZ= -1.7419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085615817861D+00 E-N=-1.987512486558D+02 KE= 7.581877192680D+01 Symmetry A1 KE= 6.765900931091D+01 Symmetry A2 KE= 6.037801591349D-35 Symmetry B1 KE= 4.599954495588D+00 Symmetry B2 KE= 3.559808120300D+00 B after Tr= -0.005402 0.000000 -0.003820 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.96893336 B2=0.96893336 A1=103.67234706 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\H2O1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2O Water C2v optimiz ation\\0,1\O,0.0040836337,0.,0.0028875652\H,0.0530953086,0.,0.97058054 67\H,0.9327705512,0.,-0.2734681118\\Version=EM64L-G09RevD.01\State=1-A 1\HF=-76.4089533\RMSD=4.115e-09\RMSF=1.078e-04\Dipole=0.6730219,0.,0.4 758984\Quadrupole=0.3008322,-1.0242132,0.723381,0.,-0.5975742,0.\PG=C0 2V [C2(O1),SGV(H2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 0 minutes 50.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 10:58:02 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/110063/Gau-7828.chk" -------------------------- H2O Water C2v optimization -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.0040836338,0.,0.0028875651 H,0,0.0530953087,0.,0.9705805467 H,0,0.9327705512,0.,-0.2734681118 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.6723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004084 0.000000 0.002888 2 1 0 0.053095 0.000000 0.970581 3 1 0 0.932771 0.000000 -0.273468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968933 0.000000 3 H 0.968933 1.523642 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 0.119743 2 1 0 0.000000 0.761821 -0.478973 3 1 0 0.000000 -0.761821 -0.478973 --------------------------------------------------------------------- Rotational constants (GHZ): 787.6009169 432.0122433 278.9845584 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 3 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 10 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 3 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0856158179 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 4.23D-02 NBF= 10 1 3 5 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 3 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110063/Gau-7828.chk" 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) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=898683. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -76.4089532558 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 19 NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=877757. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.78D-16 1.11D-08 XBig12= 3.33D+00 1.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.78D-16 1.11D-08 XBig12= 3.39D-01 2.91D-01. 9 vectors produced by pass 2 Test12= 7.78D-16 1.11D-08 XBig12= 2.95D-03 2.76D-02. 9 vectors produced by pass 3 Test12= 7.78D-16 1.11D-08 XBig12= 2.73D-06 8.51D-04. 7 vectors produced by pass 4 Test12= 7.78D-16 1.11D-08 XBig12= 1.05D-09 1.64D-05. 2 vectors produced by pass 5 Test12= 7.78D-16 1.11D-08 XBig12= 2.76D-13 1.96D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 5.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13819 -0.99777 -0.51709 -0.37216 -0.29117 Alpha virt. eigenvalues -- 0.06254 0.14805 0.77244 0.86067 0.89079 Alpha virt. eigenvalues -- 0.89505 1.06575 1.19333 1.72921 1.74641 Alpha virt. eigenvalues -- 1.77986 2.28033 2.57678 3.55184 Condensed to atoms (all electrons): 1 2 3 1 O 8.289258 0.242524 0.242524 2 H 0.242524 0.393703 -0.023381 3 H 0.242524 -0.023381 0.393703 Mulliken charges: 1 1 O -0.774307 2 H 0.387154 3 H 0.387154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.491100 2 H 0.245550 3 H 0.245550 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.1892 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0951 Tot= 2.0951 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2043 YY= -4.2854 ZZ= -5.9904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3776 YY= 1.5413 ZZ= -0.1637 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2165 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2134 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.2147 YYYY= -6.0623 ZZZZ= -6.2957 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1180 XXZZ= -1.9683 YYZZ= -1.7419 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.085615817861D+00 E-N=-1.987512486558D+02 KE= 7.581877192680D+01 Symmetry A1 KE= 6.765900931091D+01 Symmetry A2 KE= 9.285285840525D-35 Symmetry B1 KE= 4.599954495588D+00 Symmetry B2 KE= 3.559808120300D+00 Exact polarizability: 2.830 0.000 7.400 0.000 0.000 5.424 Approx polarizability: 3.082 0.000 8.978 0.000 0.000 6.757 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0023 -0.0020 -0.0005 14.1862 29.8630 54.0028 Low frequencies --- 1713.2813 3724.7740 3846.9457 Diagonal vibrational polarizability: 0.0000000 0.0352500 0.6980344 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1713.2813 3724.7740 3846.9456 Red. masses -- 1.0825 1.0453 1.0810 Frc consts -- 1.8721 8.5449 9.4258 IR Inten -- 75.7813 1.6856 19.3847 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.29144 4.17752 6.46896 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 37.79884 20.73329 13.38913 Rotational constants (GHZ): 787.60092 432.01224 278.98456 Zero-point vibrational energy 55536.6 (Joules/Mol) 13.27358 (Kcal/Mol) Vibrational temperatures: 2465.03 5359.11 5534.89 (Kelvin) Zero-point correction= 0.021153 (Hartree/Particle) Thermal correction to Energy= 0.023987 Thermal correction to Enthalpy= 0.024932 Thermal correction to Gibbs Free Energy= 0.003485 Sum of electronic and zero-point Energies= -76.387800 Sum of electronic and thermal Energies= -76.384966 Sum of electronic and thermal Enthalpies= -76.384022 Sum of electronic and thermal Free Energies= -76.405468 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.052 5.997 45.138 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.525 Vibrational 13.275 0.035 0.005 Q Log10(Q) Ln(Q) Total Bot 0.249470D-01 -1.602981 -3.691001 Total V=0 0.133846D+09 8.126605 18.712200 Vib (Bot) 0.186434D-09 -9.729475 -22.402944 Vib (V=0) 0.100026D+01 0.000111 0.000257 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.445397D+02 1.648748 3.796382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000132846 0.000000000 0.000093937 2 1 0.000037629 0.000000000 -0.000194120 3 1 -0.000170475 0.000000000 0.000100184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194120 RMS 0.000107842 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191969 RMS 0.000164556 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.51503 R2 -0.00856 0.51503 A1 0.03091 0.03091 0.17772 ITU= 0 Eigenvalues --- 0.17200 0.51219 0.52359 Angle between quadratic step and forces= 18.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039778 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83102 -0.00019 0.00000 -0.00036 -0.00036 1.83066 R2 1.83102 -0.00019 0.00000 -0.00036 -0.00036 1.83066 A1 1.80942 -0.00009 0.00000 -0.00036 -0.00036 1.80906 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-8.430115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9689 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 103.6723 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\H2O1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\H2O Water C2v optimization\\0,1\O,0.0040836338,0.,0.0028875651\H,0. 0530953087,0.,0.9705805467\H,0.9327705512,0.,-0.2734681118\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-76.4089533\RMSD=0.000e+00\RMSF=1.078e-04 \ZeroPoint=0.0211528\Thermal=0.0239874\Dipole=0.6730219,0.,0.4758984\D ipoleDeriv=-0.3599488,0.,0.0351536,0.,-0.7285466,0.,0.0351536,0.,-0.38 48061,0.2823271,0.,-0.0704925,0.,0.3642733,0.,-0.0370354,0.,0.0900503, 0.0776216,0.,0.0353389,0.,0.3642733,0.,0.0018818,0.,0.2947558\Polar=6. 0827343,0.,2.8298605,-0.9312607,0.,6.7412351\PG=C02V [C2(O1),SGV(H2)]\ NImag=0\\0.51737826,0.,0.00001363,-0.09188904,0.,0.58235363,-0.0508462 3,0.,-0.06146092,0.05259622,0.,-0.00000682,0.,0.,0.00002041,0.00638284 ,0.,-0.49901972,0.00659870,0.,0.51557677,-0.46653203,0.,0.15334997,-0. 00174999,0.,-0.01298154,0.46828202,0.,-0.00000682,0.,0.,-0.00001360,0. ,0.,0.00002041,0.08550620,0.,-0.08333391,0.05486223,0.,-0.01655705,-0. 14036843,0.,0.09989096\\-0.00013285,0.,-0.00009394,-0.00003763,0.,0.00 019412,0.00017048,0.,-0.00010018\\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 10:58:04 2017.