Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395524/Gau-308536.inp" -scrdir="/scratch/webmo-1704971/395524/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 308537. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- H2O water --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H O 1 B1 H 2 B2 1 A1 Variables: B1 0.96319 B2 0.96319 A1 45. The following ModRedundant input section has been read: A 1 2 3 S 200 0.6500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9632 estimate D2E/DX2 ! ! R2 R(1,3) 0.7372 estimate D2E/DX2 ! ! R3 R(2,3) 0.9632 estimate D2E/DX2 ! ! A1 A(1,2,3) 45.0 Scan ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 201 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 1 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 0.963191 3 1 0 0.681079 0.000000 0.282112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.963191 0.000000 3 H 0.737195 0.963191 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 1845.4309180 356.5265077 298.8000734 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.5082257863 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.00D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3328431968 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.9990 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.15347 -1.10507 -0.53286 -0.40145 -0.33649 Alpha virt. eigenvalues -- -0.01952 0.11322 0.14840 0.14992 0.17962 Alpha virt. eigenvalues -- 0.18160 0.37389 0.48609 0.91403 0.95668 Alpha virt. eigenvalues -- 0.98921 1.06344 1.19864 1.31746 1.33463 Alpha virt. eigenvalues -- 1.55226 1.57529 1.83150 1.99331 2.00972 Alpha virt. eigenvalues -- 2.02184 2.63296 2.70370 2.73908 3.41637 Alpha virt. eigenvalues -- 4.90728 5.15042 5.76504 6.70803 6.72438 Alpha virt. eigenvalues -- 6.78121 6.90143 7.02278 49.82589 Condensed to atoms (all electrons): 1 2 3 1 H 0.621901 0.120213 0.040290 2 O 0.120213 8.194767 0.120213 3 H 0.040290 0.120213 0.621901 Mulliken charges: 1 1 H 0.217596 2 O -0.435192 3 H 0.217596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O 0.000000 Electronic spatial extent (au): = 45.6321 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0126 Y= 0.0000 Z= -2.4447 Tot= 2.6461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4076 YY= -7.7130 ZZ= -8.9969 XY= -0.0000 XZ= -0.0847 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2982 YY= -0.0071 ZZ= -1.2911 XY= -0.0000 XZ= -0.0847 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5519 YYY= 0.0000 ZZZ= -18.9099 XYY= -0.3155 XXY= 0.0000 XXZ= -5.8725 XZZ= -0.7921 YZZ= -0.0000 YYZ= -6.6674 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1418 YYYY= -7.3671 ZZZZ= -38.4512 XXXY= -0.0000 XXXZ= -0.5585 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -1.2228 ZZZY= -0.0000 XXYY= -2.4833 XXZZ= -7.7148 YYZZ= -8.4199 XXYZ= -0.0000 YYXZ= -0.1797 ZZXY= -0.0000 N-N= 9.508225786279D+00 E-N=-1.996012830149D+02 KE= 7.640856644778D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.186735951 -0.000000000 -0.088818883 2 8 -0.008111096 0.000000000 0.019581498 3 1 0.194847047 -0.000000000 0.069237385 ------------------------------------------------------------------- Cartesian Forces: Max 0.194847047 RMS 0.097734062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155202009 RMS 0.089505210 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 201 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 R3 A1 R1 0.54793 R2 0.00000 0.39521 R3 0.00000 0.00000 0.54793 A1 0.00000 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.51333 0.547931000.000001000.00000 RFO step: Lambda=-2.27635695D-02 EMin= 5.13329751D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05948526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.82017 0.02943 0.00000 0.12815 0.12815 1.94831 R2 1.39310 0.15520 0.00000 0.09808 0.09808 1.49117 R3 1.82017 0.02943 0.00000 0.12815 0.12815 1.94831 A1 0.78540 0.07890 0.00000 0.00000 -0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.068698 0.000450 NO RMS Force 0.063779 0.000300 NO Maximum Displacement 0.072919 0.001800 NO RMS Displacement 0.059485 0.001200 NO Predicted change in Energy=-1.186508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015983 0.000000 -0.029224 2 8 0 -0.015984 0.000000 1.001778 3 1 0 0.713046 0.000000 0.272749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.031003 0.000000 3 H 0.789095 1.031003 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1610.6567985 311.1695149 260.7869874 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8828452236 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.18D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.021143 0.000000 0.051043 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3468724292 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.143943823 0.000000000 -0.025125093 2 8 0.024394327 -0.000000000 -0.058892527 3 1 0.119549495 -0.000000000 0.084017620 ------------------------------------------------------------------- Cartesian Forces: Max 0.143943823 RMS 0.072084480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115607050 RMS 0.069517870 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.40D-02 DEPred=-1.19D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D-01 6.1819D-01 Trust test= 1.18D+00 RLast= 2.06D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.46609 R2 -0.00712 0.42232 R3 -0.08184 -0.00712 0.46609 A1 0.01947 0.01588 0.01947 0.16263 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.38444 0.547931000.000001000.00000 RFO step: Lambda=-1.52885688D-08 EMin= 3.84444471D-01 Quartic linear search produced a step of 0.56749. Iteration 1 RMS(Cart)= 0.03375743 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94831 -0.01912 0.07272 0.00000 0.07272 2.02103 R2 1.49117 0.11561 0.05566 -0.00000 0.05566 1.54683 R3 1.94831 -0.01912 0.07272 -0.00000 0.07272 2.02103 A1 0.78540 0.07235 -0.00000 0.00000 -0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.019433 0.000450 NO RMS Force 0.018042 0.000300 NO Maximum Displacement 0.041382 0.001800 NO RMS Displacement 0.033757 0.001200 NO Predicted change in Energy=-1.025561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.025054 0.000000 -0.045809 2 8 0 -0.025054 0.000000 1.023677 3 1 0 0.731187 0.000000 0.267436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.069486 0.000000 3 H 0.818548 1.069486 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1496.8327197 289.1790425 242.3571120 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5632186332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 6.00D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.011999 0.000000 0.028967 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. ExpMin= 8.45D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3485763723 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.123291143 0.000000000 0.000646127 2 8 0.036567959 -0.000000000 -0.088282924 3 1 0.086723184 -0.000000000 0.087636797 ------------------------------------------------------------------- Cartesian Forces: Max 0.123291143 RMS 0.066276636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097245275 RMS 0.064986918 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 201 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= -1.70D-03 DEPred=-1.03D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.5082D-01 Trust test= 1.66D+00 RLast= 1.17D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.41548 R2 -0.03304 0.41623 R3 -0.13244 -0.03304 0.41548 A1 0.02377 0.02329 0.02377 0.16603 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27410 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.74098123D-01 Quartic linear search produced a step of -0.02839. Iteration 1 RMS(Cart)= 0.00095846 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02103 -0.03786 -0.00206 -0.00000 -0.00206 2.01897 R2 1.54683 0.09725 -0.00158 0.00000 -0.00158 1.54525 R3 2.02103 -0.03786 -0.00206 0.00000 -0.00206 2.01897 A1 0.78540 0.06760 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-1.194150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.024796 0.000000 -0.045338 2 8 0 -0.024796 -0.000000 1.023055 3 1 0 0.730672 0.000000 0.267587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.068393 0.000000 3 H 0.817712 1.068393 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1499.8954163 289.7708579 242.8530882 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5719762458 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.97D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.000341 0.000000 -0.000823 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3485777405 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.123845475 -0.000000000 -0.000002037 2 8 0.036272007 -0.000000000 -0.087568404 3 1 0.087573468 0.000000000 0.087570441 ------------------------------------------------------------------- Cartesian Forces: Max 0.123845475 RMS 0.066382126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097786760 RMS 0.065090705 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 201 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= -1.37D-06 DEPred=-1.19D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-03 DXNew= 8.4853D-01 9.9606D-03 Trust test= 1.15D+00 RLast= 3.32D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 1 1 1 0 Eigenvalues --- 0.24281 0.547931000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.69472269D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99681 0.00319 Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002894 Iteration 1 RMS(Cart)= 0.00000836 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00002297 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00002647 Iteration 4 RMS(Cart)= 0.00000324 RMS(Int)= 0.00002976 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00003242 Iteration 6 RMS(Cart)= 0.00000172 RMS(Int)= 0.00003447 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00003601 Iteration 8 RMS(Cart)= 0.00000092 RMS(Int)= 0.00003716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01897 -0.03742 0.00001 -0.00004 0.00000 2.01897 R2 1.54525 0.09779 0.00001 0.00010 0.00001 1.54526 R3 2.01897 -0.03742 0.00001 -0.00004 0.00000 2.01897 A1 0.78540 0.06771 -0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.043598D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0684 -DE/DX = -0.0374 ! ! R2 R(1,3) 0.8177 -DE/DX = 0.0978 ! ! R3 R(2,3) 1.0684 -DE/DX = -0.0374 ! ! A1 A(1,2,3) 45.0 -DE/DX = 0.0677 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00192952 RMS(Int)= 0.00484195 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00484195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00484195 Iteration 1 RMS(Cart)= 0.00140712 RMS(Int)= 0.00352310 Iteration 2 RMS(Cart)= 0.00102565 RMS(Int)= 0.00385537 Iteration 3 RMS(Cart)= 0.00074669 RMS(Int)= 0.00444335 Iteration 4 RMS(Cart)= 0.00054313 RMS(Int)= 0.00499307 Iteration 5 RMS(Cart)= 0.00039481 RMS(Int)= 0.00543760 Iteration 6 RMS(Cart)= 0.00028686 RMS(Int)= 0.00577873 Iteration 7 RMS(Cart)= 0.00020836 RMS(Int)= 0.00603441 Iteration 8 RMS(Cart)= 0.00015130 RMS(Int)= 0.00622371 Iteration 9 RMS(Cart)= 0.00010984 RMS(Int)= 0.00636289 Iteration 10 RMS(Cart)= 0.00007974 RMS(Int)= 0.00646478 Iteration 11 RMS(Cart)= 0.00005788 RMS(Int)= 0.00653917 Iteration 12 RMS(Cart)= 0.00004201 RMS(Int)= 0.00659338 Iteration 13 RMS(Cart)= 0.00003049 RMS(Int)= 0.00663283 Iteration 14 RMS(Cart)= 0.00002213 RMS(Int)= 0.00666153 Iteration 15 RMS(Cart)= 0.00001606 RMS(Int)= 0.00668238 Iteration 16 RMS(Cart)= 0.00001165 RMS(Int)= 0.00669753 Iteration 17 RMS(Cart)= 0.00000846 RMS(Int)= 0.00670853 Iteration 18 RMS(Cart)= 0.00000614 RMS(Int)= 0.00671652 Iteration 19 RMS(Cart)= 0.00000445 RMS(Int)= 0.00672232 Iteration 20 RMS(Cart)= 0.00000323 RMS(Int)= 0.00672653 Iteration 21 RMS(Cart)= 0.00000235 RMS(Int)= 0.00672958 Iteration 22 RMS(Cart)= 0.00000170 RMS(Int)= 0.00673180 Iteration 23 RMS(Cart)= 0.00000124 RMS(Int)= 0.00673341 Iteration 24 RMS(Cart)= 0.00000090 RMS(Int)= 0.00673458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.029461 0.000000 -0.045327 2 8 0 -0.023422 -0.000000 1.019737 3 1 0 0.733962 0.000000 0.270893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.065081 0.000000 3 H 0.826324 1.065081 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1468.7953419 292.9597549 244.2438930 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5898744266 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.85D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001818 0.000000 -0.004389 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3513827007 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.121362897 0.000000000 0.001036462 2 8 0.036279169 -0.000000000 -0.087585704 3 1 0.085083728 -0.000000000 0.086549243 ------------------------------------------------------------------- Cartesian Forces: Max 0.121362897 RMS 0.065360091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095498211 RMS 0.064072523 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24343 0.547931000.000001000.00000 RFO step: Lambda=-7.65578114D-07 EMin= 2.43431882D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01271 -0.03739 0.00000 -0.00110 -0.00110 2.01161 R2 1.56153 0.09550 0.00000 -0.00085 -0.00085 1.56067 R3 2.01271 -0.03739 0.00000 -0.00110 -0.00110 2.01161 A1 0.79674 0.06712 0.00000 0.00000 0.00000 0.79674 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000249 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-6.381733D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0651 -DE/DX = -0.0374 ! ! R2 R(1,3) 0.8263 -DE/DX = 0.0955 ! ! R3 R(2,3) 1.0651 -DE/DX = -0.0374 ! ! A1 A(1,2,3) 45.6498 -DE/DX = 0.0671 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00194274 RMS(Int)= 0.00483137 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00483137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00483137 Iteration 1 RMS(Cart)= 0.00141025 RMS(Int)= 0.00349909 Iteration 2 RMS(Cart)= 0.00102278 RMS(Int)= 0.00383170 Iteration 3 RMS(Cart)= 0.00074085 RMS(Int)= 0.00441637 Iteration 4 RMS(Cart)= 0.00053616 RMS(Int)= 0.00495941 Iteration 5 RMS(Cart)= 0.00038776 RMS(Int)= 0.00539592 Iteration 6 RMS(Cart)= 0.00028031 RMS(Int)= 0.00572902 Iteration 7 RMS(Cart)= 0.00020256 RMS(Int)= 0.00597731 Iteration 8 RMS(Cart)= 0.00014634 RMS(Int)= 0.00616016 Iteration 9 RMS(Cart)= 0.00010571 RMS(Int)= 0.00629389 Iteration 10 RMS(Cart)= 0.00007635 RMS(Int)= 0.00639127 Iteration 11 RMS(Cart)= 0.00005514 RMS(Int)= 0.00646200 Iteration 12 RMS(Cart)= 0.00003981 RMS(Int)= 0.00651328 Iteration 13 RMS(Cart)= 0.00002875 RMS(Int)= 0.00655041 Iteration 14 RMS(Cart)= 0.00002076 RMS(Int)= 0.00657727 Iteration 15 RMS(Cart)= 0.00001499 RMS(Int)= 0.00659669 Iteration 16 RMS(Cart)= 0.00001082 RMS(Int)= 0.00661072 Iteration 17 RMS(Cart)= 0.00000781 RMS(Int)= 0.00662087 Iteration 18 RMS(Cart)= 0.00000564 RMS(Int)= 0.00662819 Iteration 19 RMS(Cart)= 0.00000407 RMS(Int)= 0.00663348 Iteration 20 RMS(Cart)= 0.00000294 RMS(Int)= 0.00663731 Iteration 21 RMS(Cart)= 0.00000212 RMS(Int)= 0.00664007 Iteration 22 RMS(Cart)= 0.00000153 RMS(Int)= 0.00664206 Iteration 23 RMS(Cart)= 0.00000111 RMS(Int)= 0.00664350 Iteration 24 RMS(Cart)= 0.00000080 RMS(Int)= 0.00664454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033941 0.000000 -0.045037 2 8 0 -0.021905 -0.000000 1.016074 3 1 0 0.736925 0.000000 0.274266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.061178 0.000000 3 H 0.834380 1.061179 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1440.5710488 296.5421095 245.9194875 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6129246451 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.72D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.002007 0.000000 -0.004846 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3541299792 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.119328114 0.000000000 0.001581532 2 8 0.036068630 0.000000000 -0.087077328 3 1 0.083259484 -0.000000000 0.085495796 ------------------------------------------------------------------- Cartesian Forces: Max 0.119328114 RMS 0.064434963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093668936 RMS 0.063157152 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24406 0.547931000.000001000.00000 RFO step: Lambda=-3.24875638D-07 EMin= 2.44062194D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00534 -0.03705 0.00000 -0.00071 -0.00071 2.00462 R2 1.57675 0.09367 0.00000 -0.00056 -0.00056 1.57619 R3 2.00534 -0.03705 0.00000 -0.00071 -0.00071 2.00462 A1 0.80808 0.06660 0.00000 0.00000 0.00000 0.80809 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-3.856977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0612 -DE/DX = -0.0371 ! ! R2 R(1,3) 0.8344 -DE/DX = 0.0937 ! ! R3 R(2,3) 1.0612 -DE/DX = -0.0371 ! ! A1 A(1,2,3) 46.2998 -DE/DX = 0.0666 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00195521 RMS(Int)= 0.00481911 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00481910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00481910 Iteration 1 RMS(Cart)= 0.00141226 RMS(Int)= 0.00347273 Iteration 2 RMS(Cart)= 0.00101910 RMS(Int)= 0.00380539 Iteration 3 RMS(Cart)= 0.00073447 RMS(Int)= 0.00438622 Iteration 4 RMS(Cart)= 0.00052884 RMS(Int)= 0.00492217 Iteration 5 RMS(Cart)= 0.00038054 RMS(Int)= 0.00535043 Iteration 6 RMS(Cart)= 0.00027369 RMS(Int)= 0.00567539 Iteration 7 RMS(Cart)= 0.00019677 RMS(Int)= 0.00591631 Iteration 8 RMS(Cart)= 0.00014144 RMS(Int)= 0.00609278 Iteration 9 RMS(Cart)= 0.00010165 RMS(Int)= 0.00622115 Iteration 10 RMS(Cart)= 0.00007304 RMS(Int)= 0.00631415 Iteration 11 RMS(Cart)= 0.00005248 RMS(Int)= 0.00638134 Iteration 12 RMS(Cart)= 0.00003770 RMS(Int)= 0.00642980 Iteration 13 RMS(Cart)= 0.00002709 RMS(Int)= 0.00646471 Iteration 14 RMS(Cart)= 0.00001946 RMS(Int)= 0.00648984 Iteration 15 RMS(Cart)= 0.00001398 RMS(Int)= 0.00650791 Iteration 16 RMS(Cart)= 0.00001004 RMS(Int)= 0.00652090 Iteration 17 RMS(Cart)= 0.00000721 RMS(Int)= 0.00653025 Iteration 18 RMS(Cart)= 0.00000518 RMS(Int)= 0.00653696 Iteration 19 RMS(Cart)= 0.00000372 RMS(Int)= 0.00654178 Iteration 20 RMS(Cart)= 0.00000267 RMS(Int)= 0.00654525 Iteration 21 RMS(Cart)= 0.00000192 RMS(Int)= 0.00654774 Iteration 22 RMS(Cart)= 0.00000138 RMS(Int)= 0.00654953 Iteration 23 RMS(Cart)= 0.00000099 RMS(Int)= 0.00655082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.038423 0.000000 -0.044809 2 8 0 -0.020431 -0.000000 1.012516 3 1 0 0.739933 0.000000 0.277596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.057477 0.000000 3 H 0.842486 1.057478 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1412.9820242 300.0848790 247.5177933 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6347476168 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.59D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001950 -0.000000 -0.004707 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3568197280 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.117333691 -0.000000000 0.002111217 2 8 0.035859065 0.000000000 -0.086571262 3 1 0.081474627 -0.000000000 0.084460045 ------------------------------------------------------------------- Cartesian Forces: Max 0.117333691 RMS 0.063529278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091885609 RMS 0.062263483 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24470 0.547931000.000001000.00000 RFO step: Lambda=-8.13163796D-08 EMin= 2.44698905D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99834 -0.03672 0.00000 -0.00036 -0.00036 1.99799 R2 1.59207 0.09189 0.00000 -0.00028 -0.00028 1.59179 R3 1.99834 -0.03672 0.00000 -0.00035 -0.00036 1.99799 A1 0.81943 0.06609 0.00000 0.00000 0.00000 0.81943 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.121858D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0575 -DE/DX = -0.0367 ! ! R2 R(1,3) 0.8425 -DE/DX = 0.0919 ! ! R3 R(2,3) 1.0575 -DE/DX = -0.0367 ! ! A1 A(1,2,3) 46.9498 -DE/DX = 0.0661 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00196782 RMS(Int)= 0.00480738 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00480738 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480738 Iteration 1 RMS(Cart)= 0.00141424 RMS(Int)= 0.00344678 Iteration 2 RMS(Cart)= 0.00101542 RMS(Int)= 0.00377943 Iteration 3 RMS(Cart)= 0.00072812 RMS(Int)= 0.00435637 Iteration 4 RMS(Cart)= 0.00052162 RMS(Int)= 0.00488526 Iteration 5 RMS(Cart)= 0.00037343 RMS(Int)= 0.00530538 Iteration 6 RMS(Cart)= 0.00026722 RMS(Int)= 0.00562238 Iteration 7 RMS(Cart)= 0.00019114 RMS(Int)= 0.00585611 Iteration 8 RMS(Cart)= 0.00013669 RMS(Int)= 0.00602640 Iteration 9 RMS(Cart)= 0.00009774 RMS(Int)= 0.00614963 Iteration 10 RMS(Cart)= 0.00006988 RMS(Int)= 0.00623843 Iteration 11 RMS(Cart)= 0.00004995 RMS(Int)= 0.00630225 Iteration 12 RMS(Cart)= 0.00003571 RMS(Int)= 0.00634805 Iteration 13 RMS(Cart)= 0.00002552 RMS(Int)= 0.00638086 Iteration 14 RMS(Cart)= 0.00001824 RMS(Int)= 0.00640436 Iteration 15 RMS(Cart)= 0.00001304 RMS(Int)= 0.00642118 Iteration 16 RMS(Cart)= 0.00000932 RMS(Int)= 0.00643321 Iteration 17 RMS(Cart)= 0.00000666 RMS(Int)= 0.00644181 Iteration 18 RMS(Cart)= 0.00000476 RMS(Int)= 0.00644797 Iteration 19 RMS(Cart)= 0.00000340 RMS(Int)= 0.00645236 Iteration 20 RMS(Cart)= 0.00000243 RMS(Int)= 0.00645551 Iteration 21 RMS(Cart)= 0.00000174 RMS(Int)= 0.00645776 Iteration 22 RMS(Cart)= 0.00000124 RMS(Int)= 0.00645936 Iteration 23 RMS(Cart)= 0.00000089 RMS(Int)= 0.00646051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.042906 0.000000 -0.044637 2 8 0 -0.018997 -0.000000 1.009053 3 1 0 0.742982 0.000000 0.280888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.053962 0.000000 3 H 0.850639 1.053963 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1386.0250110 303.5937823 249.0434985 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6554329170 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.47D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001897 0.000000 -0.004580 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3594545642 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.115379232 0.000000000 0.002625516 2 8 0.035650342 -0.000000000 -0.086067234 3 1 0.079728890 0.000000000 0.083441718 ------------------------------------------------------------------- Cartesian Forces: Max 0.115379232 RMS 0.062642719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090146995 RMS 0.061390979 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24534 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.45341769D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99170 -0.03639 0.00000 -0.00002 -0.00002 1.99168 R2 1.60748 0.09015 0.00000 -0.00002 -0.00002 1.60746 R3 1.99170 -0.03639 0.00000 -0.00002 -0.00002 1.99168 A1 0.83077 0.06558 0.00000 0.00000 0.00000 0.83077 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.386003D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.054 -DE/DX = -0.0364 ! ! R2 R(1,3) 0.8506 -DE/DX = 0.0901 ! ! R3 R(2,3) 1.054 -DE/DX = -0.0364 ! ! A1 A(1,2,3) 47.5998 -DE/DX = 0.0656 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00198016 RMS(Int)= 0.00479515 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00479515 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00479515 Iteration 1 RMS(Cart)= 0.00141603 RMS(Int)= 0.00342076 Iteration 2 RMS(Cart)= 0.00101160 RMS(Int)= 0.00375330 Iteration 3 RMS(Cart)= 0.00072172 RMS(Int)= 0.00432622 Iteration 4 RMS(Cart)= 0.00051441 RMS(Int)= 0.00484802 Iteration 5 RMS(Cart)= 0.00036640 RMS(Int)= 0.00526005 Iteration 6 RMS(Cart)= 0.00026085 RMS(Int)= 0.00556920 Iteration 7 RMS(Cart)= 0.00018564 RMS(Int)= 0.00579590 Iteration 8 RMS(Cart)= 0.00013208 RMS(Int)= 0.00596019 Iteration 9 RMS(Cart)= 0.00009396 RMS(Int)= 0.00607845 Iteration 10 RMS(Cart)= 0.00006683 RMS(Int)= 0.00616322 Iteration 11 RMS(Cart)= 0.00004753 RMS(Int)= 0.00622383 Iteration 12 RMS(Cart)= 0.00003380 RMS(Int)= 0.00626709 Iteration 13 RMS(Cart)= 0.00002404 RMS(Int)= 0.00629793 Iteration 14 RMS(Cart)= 0.00001710 RMS(Int)= 0.00631990 Iteration 15 RMS(Cart)= 0.00001216 RMS(Int)= 0.00633555 Iteration 16 RMS(Cart)= 0.00000864 RMS(Int)= 0.00634668 Iteration 17 RMS(Cart)= 0.00000615 RMS(Int)= 0.00635460 Iteration 18 RMS(Cart)= 0.00000437 RMS(Int)= 0.00636024 Iteration 19 RMS(Cart)= 0.00000311 RMS(Int)= 0.00636425 Iteration 20 RMS(Cart)= 0.00000221 RMS(Int)= 0.00636710 Iteration 21 RMS(Cart)= 0.00000157 RMS(Int)= 0.00636913 Iteration 22 RMS(Cart)= 0.00000112 RMS(Int)= 0.00637057 Iteration 23 RMS(Cart)= 0.00000079 RMS(Int)= 0.00637159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047391 0.000000 -0.044518 2 8 0 -0.017599 -0.000000 1.005679 3 1 0 0.746069 0.000000 0.284143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.050619 0.000000 3 H 0.858834 1.050620 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1359.7020212 307.0729485 250.5003473 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6750538612 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001849 0.000000 -0.004464 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3620361038 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.113464370 0.000000000 0.003124494 2 8 0.035442386 -0.000000000 -0.085565094 3 1 0.078021985 -0.000000000 0.082440599 ------------------------------------------------------------------- Cartesian Forces: Max 0.113464370 RMS 0.061775000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088452002 RMS 0.060539155 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24599 0.547931000.000001000.00000 RFO step: Lambda=-5.40866515D-08 EMin= 2.45990337D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98538 -0.03606 0.00000 0.00029 0.00029 1.98567 R2 1.62296 0.08845 0.00000 0.00023 0.00024 1.62320 R3 1.98538 -0.03606 0.00000 0.00029 0.00029 1.98567 A1 0.84212 0.06508 0.00000 0.00000 0.00000 0.84212 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.363818D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0506 -DE/DX = -0.0361 ! ! R2 R(1,3) 0.8588 -DE/DX = 0.0885 ! ! R3 R(2,3) 1.0506 -DE/DX = -0.0361 ! ! A1 A(1,2,3) 48.2498 -DE/DX = 0.0651 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00199245 RMS(Int)= 0.00478295 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00478294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00478294 Iteration 1 RMS(Cart)= 0.00141772 RMS(Int)= 0.00339490 Iteration 2 RMS(Cart)= 0.00100771 RMS(Int)= 0.00372726 Iteration 3 RMS(Cart)= 0.00071530 RMS(Int)= 0.00429607 Iteration 4 RMS(Cart)= 0.00050725 RMS(Int)= 0.00481077 Iteration 5 RMS(Cart)= 0.00035946 RMS(Int)= 0.00521478 Iteration 6 RMS(Cart)= 0.00025460 RMS(Int)= 0.00551622 Iteration 7 RMS(Cart)= 0.00018027 RMS(Int)= 0.00573607 Iteration 8 RMS(Cart)= 0.00012761 RMS(Int)= 0.00589453 Iteration 9 RMS(Cart)= 0.00009032 RMS(Int)= 0.00600799 Iteration 10 RMS(Cart)= 0.00006391 RMS(Int)= 0.00608890 Iteration 11 RMS(Cart)= 0.00004522 RMS(Int)= 0.00614645 Iteration 12 RMS(Cart)= 0.00003200 RMS(Int)= 0.00618731 Iteration 13 RMS(Cart)= 0.00002264 RMS(Int)= 0.00621629 Iteration 14 RMS(Cart)= 0.00001602 RMS(Int)= 0.00623683 Iteration 15 RMS(Cart)= 0.00001133 RMS(Int)= 0.00625138 Iteration 16 RMS(Cart)= 0.00000802 RMS(Int)= 0.00626168 Iteration 17 RMS(Cart)= 0.00000567 RMS(Int)= 0.00626897 Iteration 18 RMS(Cart)= 0.00000401 RMS(Int)= 0.00627413 Iteration 19 RMS(Cart)= 0.00000284 RMS(Int)= 0.00627778 Iteration 20 RMS(Cart)= 0.00000201 RMS(Int)= 0.00628037 Iteration 21 RMS(Cart)= 0.00000142 RMS(Int)= 0.00628219 Iteration 22 RMS(Cart)= 0.00000101 RMS(Int)= 0.00628349 Iteration 23 RMS(Cart)= 0.00000071 RMS(Int)= 0.00628440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.051875 0.000000 -0.044446 2 8 0 -0.016235 -0.000000 1.002385 3 1 0 0.749189 0.000000 0.287364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.047438 0.000000 3 H 0.867065 1.047439 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1334.0091473 310.5266071 251.8919600 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6936794049 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.25D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001805 -0.000000 -0.004356 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3645661573 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.111588085 -0.000000000 0.003608387 2 8 0.035235049 -0.000000000 -0.085064514 3 1 0.076353036 0.000000000 0.081456127 ------------------------------------------------------------------- Cartesian Forces: Max 0.111588085 RMS 0.060925536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086799046 RMS 0.059707252 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24664 0.547931000.000001000.00000 RFO step: Lambda=-2.19329454D-07 EMin= 2.46644242D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97937 -0.03574 0.00000 0.00058 0.00058 1.97995 R2 1.63852 0.08680 0.00000 0.00048 0.00048 1.63899 R3 1.97937 -0.03574 0.00000 0.00058 0.00057 1.97995 A1 0.85346 0.06459 0.00000 0.00000 0.00000 0.85346 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-2.934220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0474 -DE/DX = -0.0357 ! ! R2 R(1,3) 0.8671 -DE/DX = 0.0868 ! ! R3 R(2,3) 1.0474 -DE/DX = -0.0357 ! ! A1 A(1,2,3) 48.8998 -DE/DX = 0.0646 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00200472 RMS(Int)= 0.00477076 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00477076 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00477076 Iteration 1 RMS(Cart)= 0.00141931 RMS(Int)= 0.00336917 Iteration 2 RMS(Cart)= 0.00100375 RMS(Int)= 0.00370128 Iteration 3 RMS(Cart)= 0.00070887 RMS(Int)= 0.00426590 Iteration 4 RMS(Cart)= 0.00050013 RMS(Int)= 0.00477349 Iteration 5 RMS(Cart)= 0.00035260 RMS(Int)= 0.00516957 Iteration 6 RMS(Cart)= 0.00024847 RMS(Int)= 0.00546343 Iteration 7 RMS(Cart)= 0.00017503 RMS(Int)= 0.00567658 Iteration 8 RMS(Cart)= 0.00012327 RMS(Int)= 0.00582940 Iteration 9 RMS(Cart)= 0.00008680 RMS(Int)= 0.00593823 Iteration 10 RMS(Cart)= 0.00006111 RMS(Int)= 0.00601543 Iteration 11 RMS(Cart)= 0.00004302 RMS(Int)= 0.00607005 Iteration 12 RMS(Cart)= 0.00003028 RMS(Int)= 0.00610863 Iteration 13 RMS(Cart)= 0.00002132 RMS(Int)= 0.00613586 Iteration 14 RMS(Cart)= 0.00001500 RMS(Int)= 0.00615505 Iteration 15 RMS(Cart)= 0.00001056 RMS(Int)= 0.00616857 Iteration 16 RMS(Cart)= 0.00000743 RMS(Int)= 0.00617810 Iteration 17 RMS(Cart)= 0.00000523 RMS(Int)= 0.00618481 Iteration 18 RMS(Cart)= 0.00000368 RMS(Int)= 0.00618954 Iteration 19 RMS(Cart)= 0.00000259 RMS(Int)= 0.00619286 Iteration 20 RMS(Cart)= 0.00000182 RMS(Int)= 0.00619520 Iteration 21 RMS(Cart)= 0.00000128 RMS(Int)= 0.00619685 Iteration 22 RMS(Cart)= 0.00000090 RMS(Int)= 0.00619801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056358 0.000000 -0.044418 2 8 0 -0.014902 -0.000000 0.999167 3 1 0 0.752339 0.000000 0.290555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.044408 0.000000 3 H 0.875328 1.044409 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1308.9428100 313.9584574 253.2216061 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7113716000 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.15D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001764 0.000000 -0.004258 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3670461946 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.109749254 -0.000000000 0.004077406 2 8 0.035028141 -0.000000000 -0.084565046 3 1 0.074721113 0.000000000 0.080487639 ------------------------------------------------------------------- Cartesian Forces: Max 0.109749254 RMS 0.060093674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085186532 RMS 0.058894459 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24730 0.547931000.000001000.00000 RFO step: Lambda=-4.76378992D-07 EMin= 2.47303062D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97364 -0.03542 0.00000 0.00084 0.00084 1.97449 R2 1.65413 0.08519 0.00000 0.00071 0.00071 1.65484 R3 1.97365 -0.03542 0.00000 0.00084 0.00084 1.97449 A1 0.86481 0.06410 0.00000 0.00000 0.00000 0.86481 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000198 0.000300 YES Maximum Displacement 0.000472 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-4.673005D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0444 -DE/DX = -0.0354 ! ! R2 R(1,3) 0.8753 -DE/DX = 0.0852 ! ! R3 R(2,3) 1.0444 -DE/DX = -0.0354 ! ! A1 A(1,2,3) 49.5498 -DE/DX = 0.0641 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00201714 RMS(Int)= 0.00475903 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00475902 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00475902 Iteration 1 RMS(Cart)= 0.00142088 RMS(Int)= 0.00334374 Iteration 2 RMS(Cart)= 0.00099978 RMS(Int)= 0.00367556 Iteration 3 RMS(Cart)= 0.00070247 RMS(Int)= 0.00423593 Iteration 4 RMS(Cart)= 0.00049307 RMS(Int)= 0.00473644 Iteration 5 RMS(Cart)= 0.00034585 RMS(Int)= 0.00512468 Iteration 6 RMS(Cart)= 0.00024246 RMS(Int)= 0.00541110 Iteration 7 RMS(Cart)= 0.00016992 RMS(Int)= 0.00561772 Iteration 8 RMS(Cart)= 0.00011905 RMS(Int)= 0.00576506 Iteration 9 RMS(Cart)= 0.00008340 RMS(Int)= 0.00586943 Iteration 10 RMS(Cart)= 0.00005842 RMS(Int)= 0.00594307 Iteration 11 RMS(Cart)= 0.00004091 RMS(Int)= 0.00599491 Iteration 12 RMS(Cart)= 0.00002865 RMS(Int)= 0.00603133 Iteration 13 RMS(Cart)= 0.00002007 RMS(Int)= 0.00605689 Iteration 14 RMS(Cart)= 0.00001405 RMS(Int)= 0.00607483 Iteration 15 RMS(Cart)= 0.00000984 RMS(Int)= 0.00608740 Iteration 16 RMS(Cart)= 0.00000689 RMS(Int)= 0.00609621 Iteration 17 RMS(Cart)= 0.00000483 RMS(Int)= 0.00610238 Iteration 18 RMS(Cart)= 0.00000338 RMS(Int)= 0.00610670 Iteration 19 RMS(Cart)= 0.00000237 RMS(Int)= 0.00610973 Iteration 20 RMS(Cart)= 0.00000166 RMS(Int)= 0.00611185 Iteration 21 RMS(Cart)= 0.00000116 RMS(Int)= 0.00611334 Iteration 22 RMS(Cart)= 0.00000081 RMS(Int)= 0.00611438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060841 0.000000 -0.044430 2 8 0 -0.013597 -0.000000 0.996016 3 1 0 0.755517 0.000000 0.293717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.041518 0.000000 3 H 0.883620 1.041519 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1284.4909487 317.3730907 254.4927986 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7281940308 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 5.06D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001726 -0.000000 -0.004167 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3694782941 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.107946092 0.000000000 0.004531803 2 8 0.034821312 0.000000000 -0.084065834 3 1 0.073124780 -0.000000000 0.079534031 ------------------------------------------------------------------- Cartesian Forces: Max 0.107946092 RMS 0.059278420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083612354 RMS 0.058099644 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24797 0.547931000.000001000.00000 RFO step: Lambda=-8.09056118D-07 EMin= 2.47966573D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96818 -0.03510 0.00000 0.00110 0.00109 1.96928 R2 1.66980 0.08361 0.00000 0.00093 0.00093 1.67073 R3 1.96819 -0.03510 0.00000 0.00110 0.00109 1.96928 A1 0.87615 0.06362 0.00000 0.00000 0.00000 0.87615 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000259 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-6.065588D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0415 -DE/DX = -0.0351 ! ! R2 R(1,3) 0.8836 -DE/DX = 0.0836 ! ! R3 R(2,3) 1.0415 -DE/DX = -0.0351 ! ! A1 A(1,2,3) 50.1998 -DE/DX = 0.0636 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00202934 RMS(Int)= 0.00474680 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00474680 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00474680 Iteration 1 RMS(Cart)= 0.00142228 RMS(Int)= 0.00331821 Iteration 2 RMS(Cart)= 0.00099567 RMS(Int)= 0.00364964 Iteration 3 RMS(Cart)= 0.00069600 RMS(Int)= 0.00420566 Iteration 4 RMS(Cart)= 0.00048603 RMS(Int)= 0.00469905 Iteration 5 RMS(Cart)= 0.00033915 RMS(Int)= 0.00507950 Iteration 6 RMS(Cart)= 0.00023654 RMS(Int)= 0.00535859 Iteration 7 RMS(Cart)= 0.00016492 RMS(Int)= 0.00555882 Iteration 8 RMS(Cart)= 0.00011496 RMS(Int)= 0.00570082 Iteration 9 RMS(Cart)= 0.00008011 RMS(Int)= 0.00580088 Iteration 10 RMS(Cart)= 0.00005583 RMS(Int)= 0.00587111 Iteration 11 RMS(Cart)= 0.00003890 RMS(Int)= 0.00592028 Iteration 12 RMS(Cart)= 0.00002710 RMS(Int)= 0.00595465 Iteration 13 RMS(Cart)= 0.00001888 RMS(Int)= 0.00597864 Iteration 14 RMS(Cart)= 0.00001315 RMS(Int)= 0.00599539 Iteration 15 RMS(Cart)= 0.00000916 RMS(Int)= 0.00600707 Iteration 16 RMS(Cart)= 0.00000638 RMS(Int)= 0.00601521 Iteration 17 RMS(Cart)= 0.00000445 RMS(Int)= 0.00602088 Iteration 18 RMS(Cart)= 0.00000310 RMS(Int)= 0.00602484 Iteration 19 RMS(Cart)= 0.00000216 RMS(Int)= 0.00602759 Iteration 20 RMS(Cart)= 0.00000150 RMS(Int)= 0.00602951 Iteration 21 RMS(Cart)= 0.00000105 RMS(Int)= 0.00603085 Iteration 22 RMS(Cart)= 0.00000073 RMS(Int)= 0.00603178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065323 0.000000 -0.044477 2 8 0 -0.012318 -0.000000 0.992929 3 1 0 0.758720 0.000000 0.296852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.038759 0.000000 3 H 0.891937 1.038760 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1260.6471120 320.7737533 255.7083409 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7441986271 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.96D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001692 -0.000000 -0.004084 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3718636863 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.106177119 0.000000000 0.004971835 2 8 0.034614310 -0.000000000 -0.083566254 3 1 0.071562809 -0.000000000 0.078594419 ------------------------------------------------------------------- Cartesian Forces: Max 0.106177119 RMS 0.058478949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082074736 RMS 0.057321853 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 201 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 R3 A1 R1 0.39436 R2 -0.03565 0.43586 R3 -0.15355 -0.03564 0.39439 A1 0.01800 0.02211 0.01800 0.16446 ITU= 0 Eigenvalues --- 0.24863 0.547931000.000001000.00000 RFO step: Lambda=-1.20311428D-06 EMin= 2.48634364D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96297 -0.03478 0.00000 0.00133 0.00133 1.96430 R2 1.68552 0.08207 0.00000 0.00114 0.00114 1.68666 R3 1.96297 -0.03478 0.00000 0.00133 0.00133 1.96430 A1 0.88750 0.06314 0.00000 0.00000 0.00000 0.88750 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000316 0.000300 NO Maximum Displacement 0.000739 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-7.796232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.065521 0.000000 -0.044789 2 8 0 -0.012480 -0.000000 0.993320 3 1 0 0.759080 0.000000 0.296772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.039463 0.000000 3 H 0.892542 1.039463 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1258.9394557 320.3399447 255.3624112 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7382815670 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.98D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000214 -0.000000 0.000517 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3718644220 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.105868094 -0.000000000 0.005442003 2 8 0.034856144 -0.000000000 -0.084150290 3 1 0.071011950 0.000000000 0.078708288 ------------------------------------------------------------------- Cartesian Forces: Max 0.105868094 RMS 0.058472769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081796419 RMS 0.057327746 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.36D-07 DEPred=-7.80D-07 R= 9.44D-01 Trust test= 9.44D-01 RLast= 2.20D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.43320 R2 -0.05039 0.36072 R3 -0.11472 -0.05036 0.43322 A1 0.00738 0.00242 0.00739 0.16040 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26666 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.66664157D-01 Quartic linear search produced a step of 0.07079. Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96430 -0.03515 0.00009 0.00000 0.00009 1.96439 R2 1.68666 0.08180 0.00008 0.00000 0.00008 1.68674 R3 1.96430 -0.03515 0.00009 -0.00000 0.00009 1.96439 A1 0.88750 0.06312 0.00000 0.00000 0.00000 0.88750 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000052 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.238208D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0395 -DE/DX = -0.0352 ! ! R2 R(1,3) 0.8925 -DE/DX = 0.0818 ! ! R3 R(2,3) 1.0395 -DE/DX = -0.0352 ! ! A1 A(1,2,3) 50.8499 -DE/DX = 0.0631 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00204134 RMS(Int)= 0.00473428 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00473428 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00473428 Iteration 1 RMS(Cart)= 0.00142352 RMS(Int)= 0.00329275 Iteration 2 RMS(Cart)= 0.00099148 RMS(Int)= 0.00362372 Iteration 3 RMS(Cart)= 0.00068953 RMS(Int)= 0.00417530 Iteration 4 RMS(Cart)= 0.00047904 RMS(Int)= 0.00466158 Iteration 5 RMS(Cart)= 0.00033256 RMS(Int)= 0.00503434 Iteration 6 RMS(Cart)= 0.00023075 RMS(Int)= 0.00530625 Iteration 7 RMS(Cart)= 0.00016005 RMS(Int)= 0.00550025 Iteration 8 RMS(Cart)= 0.00011099 RMS(Int)= 0.00563710 Iteration 9 RMS(Cart)= 0.00007695 RMS(Int)= 0.00573302 Iteration 10 RMS(Cart)= 0.00005335 RMS(Int)= 0.00579998 Iteration 11 RMS(Cart)= 0.00003698 RMS(Int)= 0.00584662 Iteration 12 RMS(Cart)= 0.00002563 RMS(Int)= 0.00587905 Iteration 13 RMS(Cart)= 0.00001777 RMS(Int)= 0.00590157 Iteration 14 RMS(Cart)= 0.00001231 RMS(Int)= 0.00591721 Iteration 15 RMS(Cart)= 0.00000854 RMS(Int)= 0.00592806 Iteration 16 RMS(Cart)= 0.00000592 RMS(Int)= 0.00593558 Iteration 17 RMS(Cart)= 0.00000410 RMS(Int)= 0.00594080 Iteration 18 RMS(Cart)= 0.00000284 RMS(Int)= 0.00594441 Iteration 19 RMS(Cart)= 0.00000197 RMS(Int)= 0.00594692 Iteration 20 RMS(Cart)= 0.00000137 RMS(Int)= 0.00594866 Iteration 21 RMS(Cart)= 0.00000095 RMS(Int)= 0.00594986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.069816 0.000000 -0.044580 2 8 0 -0.011075 -0.000000 0.989927 3 1 0 0.761970 0.000000 0.299956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.036174 0.000000 3 H 0.900318 1.036174 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1237.2850668 324.1325522 256.8463182 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7590148971 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001859 0.000000 -0.004488 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3742036322 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.104419234 0.000000000 0.005431318 2 8 0.034424263 -0.000000000 -0.083107666 3 1 0.069994971 0.000000000 0.077676348 ------------------------------------------------------------------- Cartesian Forces: Max 0.104419234 RMS 0.057694310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080552435 RMS 0.056560884 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 201 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 R3 A1 R1 0.43320 R2 -0.05039 0.36072 R3 -0.11472 -0.05036 0.43322 A1 0.00738 0.00242 0.00739 0.16040 ITU= 0 Eigenvalues --- 0.26652 0.547931000.000001000.00000 RFO step: Lambda=-1.34526911D-06 EMin= 2.66519319D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95808 -0.03450 0.00000 0.00135 0.00135 1.95944 R2 1.70136 0.08055 0.00000 0.00118 0.00118 1.70253 R3 1.95809 -0.03450 0.00000 0.00135 0.00135 1.95944 A1 0.89884 0.06267 0.00000 0.00000 0.00000 0.89884 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000346 0.000300 NO Maximum Displacement 0.000750 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-8.995196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.070022 0.000000 -0.044898 2 8 0 -0.011239 -0.000000 0.990324 3 1 0 0.762340 0.000000 0.299877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.036890 0.000000 3 H 0.900942 1.036890 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1235.5741748 323.6852671 256.4917332 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7529663108 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.89D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000218 -0.000000 0.000525 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3742045263 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.104108654 0.000000000 0.005915059 2 8 0.034675261 0.000000000 -0.083713791 3 1 0.069433393 -0.000000000 0.077798732 ------------------------------------------------------------------- Cartesian Forces: Max 0.104108654 RMS 0.057694224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080272057 RMS 0.056573014 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.94D-07 DEPred=-9.00D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 2.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.43640 R2 -0.05170 0.35689 R3 -0.11152 -0.05167 0.43641 A1 0.00540 0.00073 0.00541 0.16018 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26844 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.68443937D-01 Quartic linear search produced a step of 0.16079. Iteration 1 RMS(Cart)= 0.00010428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95944 -0.03488 0.00022 -0.00000 0.00022 1.95966 R2 1.70253 0.08027 0.00019 -0.00000 0.00019 1.70272 R3 1.95944 -0.03488 0.00022 -0.00000 0.00022 1.95966 A1 0.89884 0.06265 0.00000 0.00000 0.00000 0.89884 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.640061D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0369 -DE/DX = -0.0349 ! ! R2 R(1,3) 0.9009 -DE/DX = 0.0803 ! ! R3 R(2,3) 1.0369 -DE/DX = -0.0349 ! ! A1 A(1,2,3) 51.4999 -DE/DX = 0.0627 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00205367 RMS(Int)= 0.00472242 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00472241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00472241 Iteration 1 RMS(Cart)= 0.00142478 RMS(Int)= 0.00326752 Iteration 2 RMS(Cart)= 0.00098727 RMS(Int)= 0.00359800 Iteration 3 RMS(Cart)= 0.00068306 RMS(Int)= 0.00414508 Iteration 4 RMS(Cart)= 0.00047208 RMS(Int)= 0.00462427 Iteration 5 RMS(Cart)= 0.00032603 RMS(Int)= 0.00498940 Iteration 6 RMS(Cart)= 0.00022505 RMS(Int)= 0.00525423 Iteration 7 RMS(Cart)= 0.00015529 RMS(Int)= 0.00544214 Iteration 8 RMS(Cart)= 0.00010713 RMS(Int)= 0.00557398 Iteration 9 RMS(Cart)= 0.00007389 RMS(Int)= 0.00566588 Iteration 10 RMS(Cart)= 0.00005096 RMS(Int)= 0.00572970 Iteration 11 RMS(Cart)= 0.00003514 RMS(Int)= 0.00577391 Iteration 12 RMS(Cart)= 0.00002423 RMS(Int)= 0.00580449 Iteration 13 RMS(Cart)= 0.00001671 RMS(Int)= 0.00582562 Iteration 14 RMS(Cart)= 0.00001152 RMS(Int)= 0.00584021 Iteration 15 RMS(Cart)= 0.00000794 RMS(Int)= 0.00585028 Iteration 16 RMS(Cart)= 0.00000548 RMS(Int)= 0.00585723 Iteration 17 RMS(Cart)= 0.00000378 RMS(Int)= 0.00586202 Iteration 18 RMS(Cart)= 0.00000260 RMS(Int)= 0.00586532 Iteration 19 RMS(Cart)= 0.00000180 RMS(Int)= 0.00586760 Iteration 20 RMS(Cart)= 0.00000124 RMS(Int)= 0.00586918 Iteration 21 RMS(Cart)= 0.00000085 RMS(Int)= 0.00587026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074297 0.000000 -0.044697 2 8 0 -0.009844 -0.000000 0.986957 3 1 0 0.765220 0.000000 0.303043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.033665 0.000000 3 H 0.908687 1.033666 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1214.6008843 327.5078733 257.9528522 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7734316489 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001845 0.000000 -0.004454 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3764997574 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.102708656 -0.000000000 0.005851638 2 8 0.034220394 0.000000000 -0.082615646 3 1 0.068488262 -0.000000000 0.076764008 ------------------------------------------------------------------- Cartesian Forces: Max 0.102708656 RMS 0.056923970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079077790 RMS 0.055814573 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 201 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 R3 A1 R1 0.43640 R2 -0.05170 0.35689 R3 -0.11152 -0.05167 0.43641 A1 0.00540 0.00073 0.00541 0.16018 ITU= 0 Eigenvalues --- 0.26825 0.547931000.000001000.00000 RFO step: Lambda=-1.70998234D-06 EMin= 2.68252003D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95334 -0.03419 0.00000 0.00152 0.00152 1.95486 R2 1.71717 0.07908 0.00000 0.00133 0.00133 1.71850 R3 1.95335 -0.03419 0.00000 0.00152 0.00152 1.95486 A1 0.91019 0.06220 0.00000 0.00000 0.00000 0.91019 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000391 0.000300 NO Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-1.055918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.074531 0.000000 -0.045054 2 8 0 -0.010028 -0.000000 0.987401 3 1 0 0.765638 0.000000 0.302956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.034468 0.000000 3 H 0.909393 1.034468 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1212.7156981 327.0003773 257.5529977 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7666287497 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.81D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000243 -0.000000 0.000587 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3765008068 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.102365025 0.000000000 0.006399024 2 8 0.034506745 -0.000000000 -0.083307072 3 1 0.067858280 0.000000000 0.076908048 ------------------------------------------------------------------- Cartesian Forces: Max 0.102365025 RMS 0.056930683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078766872 RMS 0.055834888 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-06 DEPred=-1.06D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-03 DXNew= 8.4853D-01 7.5743D-03 Trust test= 9.94D-01 RLast= 2.52D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.43947 R2 -0.05297 0.35336 R3 -0.10846 -0.05294 0.43946 A1 0.00343 -0.00084 0.00344 0.16006 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27008 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.70075043D-01 Quartic linear search produced a step of 0.11036. Iteration 1 RMS(Cart)= 0.00008043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95486 -0.03463 0.00017 -0.00000 0.00017 1.95503 R2 1.71850 0.07877 0.00015 -0.00000 0.00015 1.71865 R3 1.95486 -0.03463 0.00017 0.00000 0.00017 1.95503 A1 0.91019 0.06219 0.00000 0.00000 0.00000 0.91019 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.425768D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0345 -DE/DX = -0.0346 ! ! R2 R(1,3) 0.9094 -DE/DX = 0.0788 ! ! R3 R(2,3) 1.0345 -DE/DX = -0.0346 ! ! A1 A(1,2,3) 52.1499 -DE/DX = 0.0622 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00206588 RMS(Int)= 0.00471010 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00471009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00471009 Iteration 1 RMS(Cart)= 0.00142589 RMS(Int)= 0.00324213 Iteration 2 RMS(Cart)= 0.00098291 RMS(Int)= 0.00357202 Iteration 3 RMS(Cart)= 0.00067650 RMS(Int)= 0.00411450 Iteration 4 RMS(Cart)= 0.00046510 RMS(Int)= 0.00458653 Iteration 5 RMS(Cart)= 0.00031952 RMS(Int)= 0.00494405 Iteration 6 RMS(Cart)= 0.00021940 RMS(Int)= 0.00520188 Iteration 7 RMS(Cart)= 0.00015060 RMS(Int)= 0.00538380 Iteration 8 RMS(Cart)= 0.00010335 RMS(Int)= 0.00551073 Iteration 9 RMS(Cart)= 0.00007091 RMS(Int)= 0.00559873 Iteration 10 RMS(Cart)= 0.00004865 RMS(Int)= 0.00565951 Iteration 11 RMS(Cart)= 0.00003337 RMS(Int)= 0.00570139 Iteration 12 RMS(Cart)= 0.00002289 RMS(Int)= 0.00573021 Iteration 13 RMS(Cart)= 0.00001570 RMS(Int)= 0.00575001 Iteration 14 RMS(Cart)= 0.00001077 RMS(Int)= 0.00576361 Iteration 15 RMS(Cart)= 0.00000739 RMS(Int)= 0.00577295 Iteration 16 RMS(Cart)= 0.00000507 RMS(Int)= 0.00577936 Iteration 17 RMS(Cart)= 0.00000348 RMS(Int)= 0.00578376 Iteration 18 RMS(Cart)= 0.00000238 RMS(Int)= 0.00578678 Iteration 19 RMS(Cart)= 0.00000163 RMS(Int)= 0.00578885 Iteration 20 RMS(Cart)= 0.00000112 RMS(Int)= 0.00579026 Iteration 21 RMS(Cart)= 0.00000077 RMS(Int)= 0.00579124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.078760 0.000000 -0.044819 2 8 0 -0.008623 -0.000000 0.984010 3 1 0 0.768463 0.000000 0.306112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.031217 0.000000 3 H 0.917028 1.031217 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1192.6064173 330.9104597 259.0361444 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7875874311 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001858 0.000000 -0.004486 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3787529593 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.101047769 0.000000000 0.006224623 2 8 0.033997628 -0.000000000 -0.082077924 3 1 0.067050140 -0.000000000 0.075853301 ------------------------------------------------------------------- Cartesian Forces: Max 0.101047769 RMS 0.056165892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077652795 RMS 0.055080604 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 201 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 R3 A1 R1 0.43947 R2 -0.05297 0.35336 R3 -0.10846 -0.05294 0.43946 A1 0.00343 -0.00084 0.00344 0.16006 ITU= 0 Eigenvalues --- 0.26984 0.547931000.000001000.00000 RFO step: Lambda=-2.33038872D-06 EMin= 2.69839734D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94872 -0.03386 0.00000 0.00176 0.00176 1.95048 R2 1.73293 0.07765 0.00000 0.00156 0.00157 1.73450 R3 1.94872 -0.03386 0.00000 0.00176 0.00176 1.95048 A1 0.92153 0.06174 0.00000 0.00000 0.00000 0.92153 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000848 0.001200 YES Predicted change in Energy=-1.342907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.079037 0.000000 -0.045234 2 8 0 -0.008836 -0.000000 0.984523 3 1 0 0.768952 0.000000 0.306014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.032147 0.000000 3 H 0.917856 1.032147 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1190.4546397 330.3141588 258.5692337 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7796637482 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000281 0.000000 0.000679 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3787542934 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.100653660 -0.000000000 0.006866012 2 8 0.034335700 0.000000000 -0.082894161 3 1 0.066317960 -0.000000000 0.076028149 ------------------------------------------------------------------- Cartesian Forces: Max 0.100653660 RMS 0.056181289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077295426 RMS 0.055111715 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-06 DEPred=-1.34D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-03 DXNew= 8.4853D-01 8.8161D-03 Trust test= 9.93D-01 RLast= 2.94D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.44247 R2 -0.05420 0.35004 R3 -0.10547 -0.05418 0.44244 A1 0.00146 -0.00229 0.00148 0.16001 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27161 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.71610659D-01 Quartic linear search produced a step of 0.06954. Iteration 1 RMS(Cart)= 0.00005899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95048 -0.03437 0.00012 -0.00000 0.00012 1.95060 R2 1.73450 0.07730 0.00011 -0.00000 0.00011 1.73461 R3 1.95048 -0.03437 0.00012 0.00000 0.00012 1.95060 A1 0.92153 0.06174 0.00000 0.00000 0.00000 0.92153 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.240841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0321 -DE/DX = -0.0344 ! ! R2 R(1,3) 0.9179 -DE/DX = 0.0773 ! ! R3 R(2,3) 1.0321 -DE/DX = -0.0344 ! ! A1 A(1,2,3) 52.7999 -DE/DX = 0.0617 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00207809 RMS(Int)= 0.00469776 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00469775 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00469775 Iteration 1 RMS(Cart)= 0.00142690 RMS(Int)= 0.00321678 Iteration 2 RMS(Cart)= 0.00097848 RMS(Int)= 0.00354604 Iteration 3 RMS(Cart)= 0.00066991 RMS(Int)= 0.00408383 Iteration 4 RMS(Cart)= 0.00045815 RMS(Int)= 0.00454871 Iteration 5 RMS(Cart)= 0.00031309 RMS(Int)= 0.00489869 Iteration 6 RMS(Cart)= 0.00021385 RMS(Int)= 0.00514962 Iteration 7 RMS(Cart)= 0.00014601 RMS(Int)= 0.00532569 Iteration 8 RMS(Cart)= 0.00009967 RMS(Int)= 0.00544785 Iteration 9 RMS(Cart)= 0.00006802 RMS(Int)= 0.00553209 Iteration 10 RMS(Cart)= 0.00004642 RMS(Int)= 0.00558996 Iteration 11 RMS(Cart)= 0.00003168 RMS(Int)= 0.00562961 Iteration 12 RMS(Cart)= 0.00002161 RMS(Int)= 0.00565675 Iteration 13 RMS(Cart)= 0.00001475 RMS(Int)= 0.00567531 Iteration 14 RMS(Cart)= 0.00001006 RMS(Int)= 0.00568798 Iteration 15 RMS(Cart)= 0.00000687 RMS(Int)= 0.00569664 Iteration 16 RMS(Cart)= 0.00000468 RMS(Int)= 0.00570255 Iteration 17 RMS(Cart)= 0.00000320 RMS(Int)= 0.00570658 Iteration 18 RMS(Cart)= 0.00000218 RMS(Int)= 0.00570933 Iteration 19 RMS(Cart)= 0.00000149 RMS(Int)= 0.00571121 Iteration 20 RMS(Cart)= 0.00000101 RMS(Int)= 0.00571249 Iteration 21 RMS(Cart)= 0.00000069 RMS(Int)= 0.00571337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083221 0.000000 -0.044967 2 8 0 -0.007422 -0.000000 0.981109 3 1 0 0.771722 0.000000 0.309161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.028873 0.000000 3 H 0.925384 1.028873 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1171.1653680 334.3106346 260.0725862 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8010807139 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.64D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001870 -0.000000 -0.004516 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3809644630 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.099412184 0.000000000 0.006585924 2 8 0.033774027 -0.000000000 -0.081538115 3 1 0.065638157 0.000000000 0.074952191 ------------------------------------------------------------------- Cartesian Forces: Max 0.099412184 RMS 0.055419115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076255175 RMS 0.054358835 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 201 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 R3 A1 R1 0.44247 R2 -0.05420 0.35004 R3 -0.10547 -0.05418 0.44244 A1 0.00146 -0.00229 0.00148 0.16001 ITU= 0 Eigenvalues --- 0.27133 0.547931000.000001000.00000 RFO step: Lambda=-2.99824043D-06 EMin= 2.71334404D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94429 -0.03354 0.00000 0.00198 0.00198 1.94627 R2 1.74872 0.07626 0.00000 0.00178 0.00178 1.75051 R3 1.94429 -0.03354 0.00000 0.00198 0.00198 1.94627 A1 0.93288 0.06128 0.00000 0.00000 0.00000 0.93288 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-1.656202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.083538 0.000000 -0.045437 2 8 0 -0.007661 -0.000000 0.981686 3 1 0 0.772278 0.000000 0.309054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.029922 0.000000 3 H 0.926328 1.029922 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1168.7782585 333.6299068 259.5429061 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7921134463 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000316 -0.000000 0.000763 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3809661082 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.098972597 0.000000000 0.007315989 2 8 0.034161520 -0.000000000 -0.082473606 3 1 0.064811077 0.000000000 0.075157617 ------------------------------------------------------------------- Cartesian Forces: Max 0.098972597 RMS 0.055444814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075855745 RMS 0.054402181 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.65D-06 DEPred=-1.66D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-03 DXNew= 8.4853D-01 9.9723D-03 Trust test= 9.93D-01 RLast= 3.32D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.44538 R2 -0.05541 0.34689 R3 -0.10257 -0.05540 0.44534 A1 -0.00050 -0.00365 -0.00049 0.16003 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27301 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.73011602D-01 Quartic linear search produced a step of 0.04616. Iteration 1 RMS(Cart)= 0.00004429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94627 -0.03412 0.00009 -0.00000 0.00009 1.94636 R2 1.75051 0.07586 0.00008 0.00000 0.00008 1.75059 R3 1.94627 -0.03412 0.00009 0.00000 0.00009 1.94636 A1 0.93288 0.06129 0.00000 0.00000 0.00000 0.93288 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000050 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.084459D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0299 -DE/DX = -0.0341 ! ! R2 R(1,3) 0.9263 -DE/DX = 0.0759 ! ! R3 R(2,3) 1.0299 -DE/DX = -0.0341 ! ! A1 A(1,2,3) 53.4499 -DE/DX = 0.0613 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00209030 RMS(Int)= 0.00468539 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00468538 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00468538 Iteration 1 RMS(Cart)= 0.00142782 RMS(Int)= 0.00319149 Iteration 2 RMS(Cart)= 0.00097398 RMS(Int)= 0.00352005 Iteration 3 RMS(Cart)= 0.00066331 RMS(Int)= 0.00405308 Iteration 4 RMS(Cart)= 0.00045123 RMS(Int)= 0.00451081 Iteration 5 RMS(Cart)= 0.00030672 RMS(Int)= 0.00485332 Iteration 6 RMS(Cart)= 0.00020839 RMS(Int)= 0.00509748 Iteration 7 RMS(Cart)= 0.00014153 RMS(Int)= 0.00526783 Iteration 8 RMS(Cart)= 0.00009610 RMS(Int)= 0.00538537 Iteration 9 RMS(Cart)= 0.00006524 RMS(Int)= 0.00546597 Iteration 10 RMS(Cart)= 0.00004428 RMS(Int)= 0.00552104 Iteration 11 RMS(Cart)= 0.00003006 RMS(Int)= 0.00555858 Iteration 12 RMS(Cart)= 0.00002040 RMS(Int)= 0.00558413 Iteration 13 RMS(Cart)= 0.00001385 RMS(Int)= 0.00560150 Iteration 14 RMS(Cart)= 0.00000940 RMS(Int)= 0.00561331 Iteration 15 RMS(Cart)= 0.00000638 RMS(Int)= 0.00562133 Iteration 16 RMS(Cart)= 0.00000433 RMS(Int)= 0.00562677 Iteration 17 RMS(Cart)= 0.00000294 RMS(Int)= 0.00563047 Iteration 18 RMS(Cart)= 0.00000199 RMS(Int)= 0.00563298 Iteration 19 RMS(Cart)= 0.00000135 RMS(Int)= 0.00563468 Iteration 20 RMS(Cart)= 0.00000092 RMS(Int)= 0.00563584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.087680 0.000000 -0.045142 2 8 0 -0.006240 -0.000000 0.978255 3 1 0 0.774998 0.000000 0.312191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.026632 0.000000 3 H 0.933756 1.026633 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1150.2582525 337.7081791 261.0620856 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8139111933 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.56D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001880 0.000000 -0.004539 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3831351279 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.097798584 0.000000000 0.006938765 2 8 0.033550900 -0.000000000 -0.080999387 3 1 0.064247684 0.000000000 0.074060622 ------------------------------------------------------------------- Cartesian Forces: Max 0.097798584 RMS 0.054682938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074881697 RMS 0.053648556 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 201 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 R3 A1 R1 0.44538 R2 -0.05541 0.34689 R3 -0.10257 -0.05540 0.44534 A1 -0.00050 -0.00365 -0.00049 0.16003 ITU= 0 Eigenvalues --- 0.27270 0.547931000.000001000.00000 RFO step: Lambda=-3.67122651D-06 EMin= 2.72696798D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94005 -0.03321 0.00000 0.00218 0.00218 1.94224 R2 1.76454 0.07488 0.00000 0.00198 0.00199 1.76653 R3 1.94005 -0.03321 0.00000 0.00218 0.00218 1.94224 A1 0.94422 0.06082 0.00000 0.00000 0.00000 0.94422 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.001059 0.001200 YES Predicted change in Energy=-2.040075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.088034 0.000000 -0.045660 2 8 0 -0.006502 -0.000000 0.978888 3 1 0 0.775615 0.000000 0.312075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.027787 0.000000 3 H 0.934807 1.027787 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1147.6733446 336.9501645 260.4759523 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8040108302 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.58D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000347 0.000000 0.000837 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3831371550 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.097319746 0.000000000 0.007749333 2 8 0.033983855 0.000000000 -0.082044579 3 1 0.063335891 -0.000000000 0.074295246 ------------------------------------------------------------------- Cartesian Forces: Max 0.097319746 RMS 0.054720115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074445764 RMS 0.053705073 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-06 DEPred=-2.04D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-03 DXNew= 8.4853D-01 1.1007D-02 Trust test= 9.94D-01 RLast= 3.67D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.44822 R2 -0.05662 0.34388 R3 -0.09972 -0.05661 0.44818 A1 -0.00246 -0.00493 -0.00245 0.16012 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27428 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.74279764D-01 Quartic linear search produced a step of 0.04989. Iteration 1 RMS(Cart)= 0.00005284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94224 -0.03386 0.00011 -0.00000 0.00011 1.94234 R2 1.76653 0.07445 0.00010 -0.00000 0.00010 1.76663 R3 1.94224 -0.03386 0.00011 0.00000 0.00011 1.94234 A1 0.94422 0.06084 0.00000 0.00000 0.00000 0.94422 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.405624D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0278 -DE/DX = -0.0339 ! ! R2 R(1,3) 0.9348 -DE/DX = 0.0744 ! ! R3 R(2,3) 1.0278 -DE/DX = -0.0339 ! ! A1 A(1,2,3) 54.0999 -DE/DX = 0.0608 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00210264 RMS(Int)= 0.00467332 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00467331 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00467331 Iteration 1 RMS(Cart)= 0.00142870 RMS(Int)= 0.00316641 Iteration 2 RMS(Cart)= 0.00096944 RMS(Int)= 0.00349422 Iteration 3 RMS(Cart)= 0.00065672 RMS(Int)= 0.00402245 Iteration 4 RMS(Cart)= 0.00044437 RMS(Int)= 0.00447306 Iteration 5 RMS(Cart)= 0.00030046 RMS(Int)= 0.00480820 Iteration 6 RMS(Cart)= 0.00020304 RMS(Int)= 0.00504572 Iteration 7 RMS(Cart)= 0.00013716 RMS(Int)= 0.00521050 Iteration 8 RMS(Cart)= 0.00009264 RMS(Int)= 0.00532357 Iteration 9 RMS(Cart)= 0.00006256 RMS(Int)= 0.00540068 Iteration 10 RMS(Cart)= 0.00004224 RMS(Int)= 0.00545307 Iteration 11 RMS(Cart)= 0.00002852 RMS(Int)= 0.00548859 Iteration 12 RMS(Cart)= 0.00001925 RMS(Int)= 0.00551263 Iteration 13 RMS(Cart)= 0.00001300 RMS(Int)= 0.00552890 Iteration 14 RMS(Cart)= 0.00000877 RMS(Int)= 0.00553989 Iteration 15 RMS(Cart)= 0.00000592 RMS(Int)= 0.00554731 Iteration 16 RMS(Cart)= 0.00000400 RMS(Int)= 0.00555233 Iteration 17 RMS(Cart)= 0.00000270 RMS(Int)= 0.00555572 Iteration 18 RMS(Cart)= 0.00000182 RMS(Int)= 0.00555800 Iteration 19 RMS(Cart)= 0.00000123 RMS(Int)= 0.00555955 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00556059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092142 0.000000 -0.045349 2 8 0 -0.005079 -0.000000 0.975452 3 1 0 0.778300 0.000000 0.315200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.024507 0.000000 3 H 0.942160 1.024508 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1129.8301228 341.0946874 261.9977921 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8259634570 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.49D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001882 0.000000 -0.004545 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3852664271 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.096197738 -0.000000000 0.007296117 2 8 0.033334718 0.000000000 -0.080477373 3 1 0.062863020 -0.000000000 0.073181255 ------------------------------------------------------------------- Cartesian Forces: Max 0.096197738 RMS 0.053957086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073523779 RMS 0.052949730 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 201 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 R3 A1 R1 0.44822 R2 -0.05662 0.34388 R3 -0.09972 -0.05661 0.44818 A1 -0.00246 -0.00493 -0.00245 0.16012 ITU= 0 Eigenvalues --- 0.27393 0.547931000.000001000.00000 RFO step: Lambda=-4.20495262D-06 EMin= 2.73928256D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00113101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93604 -0.03290 0.00000 0.00232 0.00232 1.93836 R2 1.78042 0.07352 0.00000 0.00214 0.00214 1.78256 R3 1.93604 -0.03290 0.00000 0.00232 0.00232 1.93836 A1 0.95556 0.06036 0.00000 0.00000 0.00000 0.95557 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.001270 0.001800 YES RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-2.283978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.092525 0.000000 -0.045901 2 8 0 -0.005357 -0.000000 0.976124 3 1 0 0.778962 0.000000 0.315080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.025736 0.000000 3 H 0.943290 1.025736 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1127.1227492 340.2781464 261.3704551 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8153902086 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000368 0.000000 0.000889 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3852686969 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.095692834 0.000000000 0.008166376 2 8 0.033802270 -0.000000000 -0.081606051 3 1 0.061890564 -0.000000000 0.073439676 ------------------------------------------------------------------- Cartesian Forces: Max 0.095692834 RMS 0.054005943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073063293 RMS 0.053019082 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-06 DEPred=-2.28D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-03 DXNew= 8.4853D-01 1.1754D-02 Trust test= 9.94D-01 RLast= 3.92D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.45095 R2 -0.05780 0.34107 R3 -0.09700 -0.05779 0.45091 A1 -0.00439 -0.00611 -0.00438 0.16027 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27541 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.75405012D-01 Quartic linear search produced a step of 0.03782. Iteration 1 RMS(Cart)= 0.00004277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93836 -0.03360 0.00009 -0.00000 0.00009 1.93845 R2 1.78256 0.07306 0.00008 0.00000 0.00008 1.78264 R3 1.93836 -0.03360 0.00009 0.00000 0.00009 1.93845 A1 0.95557 0.06040 0.00000 0.00000 0.00000 0.95557 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.237557D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0257 -DE/DX = -0.0336 ! ! R2 R(1,3) 0.9433 -DE/DX = 0.0731 ! ! R3 R(2,3) 1.0257 -DE/DX = -0.0336 ! ! A1 A(1,2,3) 54.7499 -DE/DX = 0.0604 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00211486 RMS(Int)= 0.00466084 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00466083 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00466083 Iteration 1 RMS(Cart)= 0.00142943 RMS(Int)= 0.00314117 Iteration 2 RMS(Cart)= 0.00096478 RMS(Int)= 0.00346816 Iteration 3 RMS(Cart)= 0.00065006 RMS(Int)= 0.00399148 Iteration 4 RMS(Cart)= 0.00043751 RMS(Int)= 0.00443495 Iteration 5 RMS(Cart)= 0.00029422 RMS(Int)= 0.00476275 Iteration 6 RMS(Cart)= 0.00019776 RMS(Int)= 0.00499372 Iteration 7 RMS(Cart)= 0.00013288 RMS(Int)= 0.00515304 Iteration 8 RMS(Cart)= 0.00008926 RMS(Int)= 0.00526174 Iteration 9 RMS(Cart)= 0.00005995 RMS(Int)= 0.00533547 Iteration 10 RMS(Cart)= 0.00004026 RMS(Int)= 0.00538528 Iteration 11 RMS(Cart)= 0.00002704 RMS(Int)= 0.00541887 Iteration 12 RMS(Cart)= 0.00001815 RMS(Int)= 0.00544149 Iteration 13 RMS(Cart)= 0.00001219 RMS(Int)= 0.00545670 Iteration 14 RMS(Cart)= 0.00000819 RMS(Int)= 0.00546692 Iteration 15 RMS(Cart)= 0.00000550 RMS(Int)= 0.00547379 Iteration 16 RMS(Cart)= 0.00000369 RMS(Int)= 0.00547841 Iteration 17 RMS(Cart)= 0.00000248 RMS(Int)= 0.00548151 Iteration 18 RMS(Cart)= 0.00000166 RMS(Int)= 0.00548359 Iteration 19 RMS(Cart)= 0.00000112 RMS(Int)= 0.00548499 Iteration 20 RMS(Cart)= 0.00000075 RMS(Int)= 0.00548593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.096594 0.000000 -0.045565 2 8 0 -0.003928 -0.000000 0.972674 3 1 0 0.781601 0.000000 0.318194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.022447 0.000000 3 H 0.950550 1.022447 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1109.9715031 344.5025374 262.9046574 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8376586452 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.42D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001891 0.000000 -0.004564 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3873588844 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.094626922 0.000000000 0.007626045 2 8 0.033107955 -0.000000000 -0.079929784 3 1 0.061518967 0.000000000 0.072303739 ------------------------------------------------------------------- Cartesian Forces: Max 0.094626922 RMS 0.053239221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072197028 RMS 0.052259157 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 201 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 R3 A1 R1 0.45095 R2 -0.05780 0.34107 R3 -0.09700 -0.05779 0.45091 A1 -0.00439 -0.00611 -0.00438 0.16027 ITU= 0 Eigenvalues --- 0.27502 0.547931000.000001000.00000 RFO step: Lambda=-4.89192838D-06 EMin= 2.75019655D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93214 -0.03258 0.00000 0.00249 0.00249 1.93464 R2 1.79628 0.07220 0.00000 0.00232 0.00232 1.79860 R3 1.93215 -0.03258 0.00000 0.00249 0.00249 1.93464 A1 0.96691 0.05991 0.00000 0.00000 0.00000 0.96691 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.001358 0.001800 YES RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-2.606901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.097011 0.000000 -0.046159 2 8 0 -0.004226 -0.000000 0.973393 3 1 0 0.782316 0.000000 0.318070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.023765 0.000000 3 H 0.951777 1.023766 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1107.1125951 343.6159516 262.2279328 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8262768459 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.44D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000394 0.000000 0.000951 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3873614752 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.094089813 -0.000000000 0.008567696 2 8 0.033616568 0.000000000 -0.081157576 3 1 0.060473245 -0.000000000 0.072589880 ------------------------------------------------------------------- Cartesian Forces: Max 0.094089813 RMS 0.053301270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071706353 RMS 0.052343124 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-06 DEPred=-2.61D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-03 DXNew= 8.4853D-01 1.2652D-02 Trust test= 9.94D-01 RLast= 4.22D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.45360 R2 -0.05894 0.33841 R3 -0.09435 -0.05893 0.45356 A1 -0.00632 -0.00722 -0.00631 0.16047 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27643 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.76433239D-01 Quartic linear search produced a step of 0.02782. Iteration 1 RMS(Cart)= 0.00003387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93464 -0.03334 0.00007 -0.00000 0.00007 1.93470 R2 1.79860 0.07171 0.00006 0.00000 0.00007 1.79866 R3 1.93464 -0.03334 0.00007 0.00000 0.00007 1.93471 A1 0.96691 0.05996 0.00000 0.00000 0.00000 0.96691 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-1.088799D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0238 -DE/DX = -0.0333 ! ! R2 R(1,3) 0.9518 -DE/DX = 0.0717 ! ! R3 R(2,3) 1.0238 -DE/DX = -0.0333 ! ! A1 A(1,2,3) 55.3999 -DE/DX = 0.06 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00212709 RMS(Int)= 0.00464831 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00464830 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00464830 Iteration 1 RMS(Cart)= 0.00143005 RMS(Int)= 0.00311595 Iteration 2 RMS(Cart)= 0.00096003 RMS(Int)= 0.00344205 Iteration 3 RMS(Cart)= 0.00064338 RMS(Int)= 0.00396041 Iteration 4 RMS(Cart)= 0.00043067 RMS(Int)= 0.00439673 Iteration 5 RMS(Cart)= 0.00028805 RMS(Int)= 0.00471727 Iteration 6 RMS(Cart)= 0.00019257 RMS(Int)= 0.00494179 Iteration 7 RMS(Cart)= 0.00012869 RMS(Int)= 0.00509577 Iteration 8 RMS(Cart)= 0.00008598 RMS(Int)= 0.00520024 Iteration 9 RMS(Cart)= 0.00005743 RMS(Int)= 0.00527070 Iteration 10 RMS(Cart)= 0.00003836 RMS(Int)= 0.00531804 Iteration 11 RMS(Cart)= 0.00002562 RMS(Int)= 0.00534979 Iteration 12 RMS(Cart)= 0.00001711 RMS(Int)= 0.00537104 Iteration 13 RMS(Cart)= 0.00001143 RMS(Int)= 0.00538526 Iteration 14 RMS(Cart)= 0.00000763 RMS(Int)= 0.00539477 Iteration 15 RMS(Cart)= 0.00000510 RMS(Int)= 0.00540112 Iteration 16 RMS(Cart)= 0.00000340 RMS(Int)= 0.00540536 Iteration 17 RMS(Cart)= 0.00000227 RMS(Int)= 0.00540820 Iteration 18 RMS(Cart)= 0.00000152 RMS(Int)= 0.00541009 Iteration 19 RMS(Cart)= 0.00000101 RMS(Int)= 0.00541136 Iteration 20 RMS(Cart)= 0.00000068 RMS(Int)= 0.00541220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101040 0.000000 -0.045799 2 8 0 -0.002791 -0.000000 0.969929 3 1 0 0.784910 0.000000 0.321173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.020468 0.000000 3 H 0.958946 1.020469 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1090.6205065 347.9199324 263.7733376 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8488386074 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.35D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001898 0.000000 -0.004582 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3894134059 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.093075427 -0.000000000 0.007944195 2 8 0.032878537 -0.000000000 -0.079375779 3 1 0.060196890 0.000000000 0.071431584 ------------------------------------------------------------------- Cartesian Forces: Max 0.093075427 RMS 0.052529140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070891567 RMS 0.051576953 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 201 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 R3 A1 R1 0.45360 R2 -0.05894 0.33841 R3 -0.09435 -0.05893 0.45356 A1 -0.00632 -0.00722 -0.00631 0.16047 ITU= 0 Eigenvalues --- 0.27602 0.547931000.000001000.00000 RFO step: Lambda=-5.58345514D-06 EMin= 2.76016196D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00129833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92841 -0.03225 0.00000 0.00265 0.00265 1.93105 R2 1.81215 0.07089 0.00000 0.00249 0.00249 1.81464 R3 1.92841 -0.03225 0.00000 0.00265 0.00265 1.93106 A1 0.97825 0.05945 0.00000 0.00000 0.00000 0.97826 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-2.934307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101491 0.000000 -0.046432 2 8 0 -0.003107 -0.000000 0.970691 3 1 0 0.785677 0.000000 0.321045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.021870 0.000000 3 H 0.960264 1.021871 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1087.6294585 346.9664199 263.0503162 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8367024048 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.38D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000417 -0.000000 0.001008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3894163225 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.092508979 0.000000000 0.008953263 2 8 0.033426221 0.000000000 -0.080697907 3 1 0.059082758 -0.000000000 0.071744644 ------------------------------------------------------------------- Cartesian Forces: Max 0.092508979 RMS 0.052605030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070373297 RMS 0.051676072 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.93D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-03 DXNew= 8.4853D-01 1.3493D-02 Trust test= 9.94D-01 RLast= 4.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.45617 R2 -0.06006 0.33589 R3 -0.09178 -0.06005 0.45613 A1 -0.00823 -0.00826 -0.00822 0.16073 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27735 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.77350493D-01 Quartic linear search produced a step of 0.02078. Iteration 1 RMS(Cart)= 0.00002698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93105 -0.03307 0.00006 -0.00000 0.00005 1.93111 R2 1.81464 0.07037 0.00005 0.00000 0.00005 1.81469 R3 1.93106 -0.03307 0.00006 0.00000 0.00005 1.93111 A1 0.97826 0.05951 0.00000 0.00000 0.00000 0.97826 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-9.578470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0219 -DE/DX = -0.0331 ! ! R2 R(1,3) 0.9603 -DE/DX = 0.0704 ! ! R3 R(2,3) 1.0219 -DE/DX = -0.0331 ! ! A1 A(1,2,3) 56.0499 -DE/DX = 0.0595 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00213935 RMS(Int)= 0.00463573 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00463572 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00463572 Iteration 1 RMS(Cart)= 0.00143059 RMS(Int)= 0.00309075 Iteration 2 RMS(Cart)= 0.00095520 RMS(Int)= 0.00341590 Iteration 3 RMS(Cart)= 0.00063666 RMS(Int)= 0.00392922 Iteration 4 RMS(Cart)= 0.00042385 RMS(Int)= 0.00435839 Iteration 5 RMS(Cart)= 0.00028195 RMS(Int)= 0.00467174 Iteration 6 RMS(Cart)= 0.00018746 RMS(Int)= 0.00488992 Iteration 7 RMS(Cart)= 0.00012459 RMS(Int)= 0.00503869 Iteration 8 RMS(Cart)= 0.00008278 RMS(Int)= 0.00513905 Iteration 9 RMS(Cart)= 0.00005500 RMS(Int)= 0.00520635 Iteration 10 RMS(Cart)= 0.00003654 RMS(Int)= 0.00525132 Iteration 11 RMS(Cart)= 0.00002427 RMS(Int)= 0.00528131 Iteration 12 RMS(Cart)= 0.00001612 RMS(Int)= 0.00530128 Iteration 13 RMS(Cart)= 0.00001071 RMS(Int)= 0.00531456 Iteration 14 RMS(Cart)= 0.00000711 RMS(Int)= 0.00532339 Iteration 15 RMS(Cart)= 0.00000472 RMS(Int)= 0.00532927 Iteration 16 RMS(Cart)= 0.00000314 RMS(Int)= 0.00533317 Iteration 17 RMS(Cart)= 0.00000208 RMS(Int)= 0.00533576 Iteration 18 RMS(Cart)= 0.00000138 RMS(Int)= 0.00533748 Iteration 19 RMS(Cart)= 0.00000092 RMS(Int)= 0.00533862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.105482 0.000000 -0.046049 2 8 0 -0.001667 -0.000000 0.967215 3 1 0 0.788228 0.000000 0.324137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.018568 0.000000 3 H 0.967345 1.018569 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1071.7649085 351.3486965 264.6051603 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8595254003 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.29D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001904 0.000000 -0.004598 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3914305792 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.091541645 0.000000000 0.008251142 2 8 0.032646393 -0.000000000 -0.078815206 3 1 0.058895252 -0.000000000 0.070564064 ------------------------------------------------------------------- Cartesian Forces: Max 0.091541645 RMS 0.051826115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069605813 RMS 0.050902336 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 201 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 R3 A1 R1 0.45617 R2 -0.06006 0.33589 R3 -0.09178 -0.06005 0.45613 A1 -0.00823 -0.00826 -0.00822 0.16073 ITU= 0 Eigenvalues --- 0.27690 0.547931000.000001000.00000 RFO step: Lambda=-6.26687970D-06 EMin= 2.76903918D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00137329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92481 -0.03193 0.00000 0.00279 0.00279 1.92761 R2 1.82802 0.06961 0.00000 0.00265 0.00265 1.83067 R3 1.92482 -0.03193 0.00000 0.00279 0.00279 1.92761 A1 0.98960 0.05899 0.00000 0.00000 0.00000 0.98960 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-3.323454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.105965 0.000000 -0.046718 2 8 0 -0.001999 -0.000000 0.968016 3 1 0 0.789043 0.000000 0.324006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.020045 0.000000 3 H 0.968749 1.020047 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1068.6602886 350.3318361 263.8391817 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8466925364 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.31D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000439 -0.000000 0.001059 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3914338834 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.090948666 0.000000000 0.009323287 2 8 0.033230887 -0.000000000 -0.080226233 3 1 0.057717779 0.000000000 0.070902947 ------------------------------------------------------------------- Cartesian Forces: Max 0.090948666 RMS 0.051916272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069062515 RMS 0.051016918 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.32D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-03 DXNew= 8.4853D-01 1.4272D-02 Trust test= 9.94D-01 RLast= 4.76D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.45868 R2 -0.06116 0.33346 R3 -0.08927 -0.06115 0.45864 A1 -0.01013 -0.00923 -0.01012 0.16104 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27816 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.78161444D-01 Quartic linear search produced a step of 0.02590. Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92761 -0.03280 0.00007 -0.00000 0.00007 1.92768 R2 1.83067 0.06906 0.00007 0.00000 0.00007 1.83074 R3 1.92761 -0.03280 0.00007 0.00000 0.00007 1.92768 A1 0.98960 0.05907 0.00000 0.00000 0.00000 0.98960 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.271336D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.02 -DE/DX = -0.0328 ! ! R2 R(1,3) 0.9687 -DE/DX = 0.0691 ! ! R3 R(2,3) 1.02 -DE/DX = -0.0328 ! ! A1 A(1,2,3) 56.6999 -DE/DX = 0.0591 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00215175 RMS(Int)= 0.00462341 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00462340 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00462340 Iteration 1 RMS(Cart)= 0.00143107 RMS(Int)= 0.00306568 Iteration 2 RMS(Cart)= 0.00095033 RMS(Int)= 0.00338985 Iteration 3 RMS(Cart)= 0.00062996 RMS(Int)= 0.00389808 Iteration 4 RMS(Cart)= 0.00041708 RMS(Int)= 0.00432015 Iteration 5 RMS(Cart)= 0.00027592 RMS(Int)= 0.00462638 Iteration 6 RMS(Cart)= 0.00018244 RMS(Int)= 0.00483835 Iteration 7 RMS(Cart)= 0.00012059 RMS(Int)= 0.00498204 Iteration 8 RMS(Cart)= 0.00007969 RMS(Int)= 0.00507842 Iteration 9 RMS(Cart)= 0.00005265 RMS(Int)= 0.00514268 Iteration 10 RMS(Cart)= 0.00003479 RMS(Int)= 0.00518539 Iteration 11 RMS(Cart)= 0.00002298 RMS(Int)= 0.00521370 Iteration 12 RMS(Cart)= 0.00001518 RMS(Int)= 0.00523245 Iteration 13 RMS(Cart)= 0.00001003 RMS(Int)= 0.00524486 Iteration 14 RMS(Cart)= 0.00000662 RMS(Int)= 0.00525306 Iteration 15 RMS(Cart)= 0.00000438 RMS(Int)= 0.00525848 Iteration 16 RMS(Cart)= 0.00000289 RMS(Int)= 0.00526206 Iteration 17 RMS(Cart)= 0.00000191 RMS(Int)= 0.00526443 Iteration 18 RMS(Cart)= 0.00000126 RMS(Int)= 0.00526599 Iteration 19 RMS(Cart)= 0.00000083 RMS(Int)= 0.00526703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.109924 0.000000 -0.046320 2 8 0 -0.000558 -0.000000 0.964537 3 1 0 0.791561 0.000000 0.327086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.016756 0.000000 3 H 0.975759 1.016757 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1053.3591962 354.7821874 265.3945719 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8696249350 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.23D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001906 0.000000 -0.004602 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3934115866 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.090018226 -0.000000000 0.008557427 2 8 0.032416818 0.000000000 -0.078260866 3 1 0.057601408 0.000000000 0.069703439 ------------------------------------------------------------------- Cartesian Forces: Max 0.090018226 RMS 0.051130134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068332959 RMS 0.050235487 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 201 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 R3 A1 R1 0.45868 R2 -0.06116 0.33346 R3 -0.08927 -0.06115 0.45864 A1 -0.01013 -0.00923 -0.01012 0.16104 ITU= 0 Eigenvalues --- 0.27769 0.547931000.000001000.00000 RFO step: Lambda=-6.80789188D-06 EMin= 2.77686962D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00142931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92139 -0.03161 0.00000 0.00290 0.00290 1.92429 R2 1.84392 0.06833 0.00000 0.00278 0.00278 1.84670 R3 1.92139 -0.03161 0.00000 0.00290 0.00290 1.92429 A1 1.00094 0.05853 0.00000 0.00000 0.00000 1.00094 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.001429 0.001200 NO Predicted change in Energy=-3.572933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.110432 0.000000 -0.047016 2 8 0 -0.000901 -0.000000 0.965365 3 1 0 0.792412 0.000000 0.326954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.018288 0.000000 3 H 0.977231 1.018290 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1050.1886161 353.7151241 264.5962013 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8562736448 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.25D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000454 -0.000000 0.001095 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3934151395 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.089407036 -0.000000000 0.009677981 2 8 0.033030176 0.000000000 -0.079741630 3 1 0.056376860 0.000000000 0.070063648 ------------------------------------------------------------------- Cartesian Forces: Max 0.089407036 RMS 0.051233959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067772276 RMS 0.050364575 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-06 DEPred=-3.57D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-03 DXNew= 8.4853D-01 1.4854D-02 Trust test= 9.94D-01 RLast= 4.95D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.46108 R2 -0.06223 0.33119 R3 -0.08687 -0.06222 0.46104 A1 -0.01200 -0.01015 -0.01199 0.16139 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27886 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.78858527D-01 Quartic linear search produced a step of 0.02072. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92429 -0.03252 0.00006 -0.00000 0.00006 1.92435 R2 1.84670 0.06777 0.00006 0.00000 0.00006 1.84676 R3 1.92429 -0.03252 0.00006 0.00000 0.00006 1.92435 A1 1.00094 0.05863 0.00000 0.00000 0.00000 1.00095 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.123225D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0183 -DE/DX = -0.0325 ! ! R2 R(1,3) 0.9772 -DE/DX = 0.0678 ! ! R3 R(2,3) 1.0183 -DE/DX = -0.0325 ! ! A1 A(1,2,3) 57.3499 -DE/DX = 0.0586 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00216403 RMS(Int)= 0.00461068 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00461067 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00461067 Iteration 1 RMS(Cart)= 0.00143141 RMS(Int)= 0.00304046 Iteration 2 RMS(Cart)= 0.00094534 RMS(Int)= 0.00336356 Iteration 3 RMS(Cart)= 0.00062318 RMS(Int)= 0.00386662 Iteration 4 RMS(Cart)= 0.00041031 RMS(Int)= 0.00428155 Iteration 5 RMS(Cart)= 0.00026994 RMS(Int)= 0.00458073 Iteration 6 RMS(Cart)= 0.00017750 RMS(Int)= 0.00478656 Iteration 7 RMS(Cart)= 0.00011667 RMS(Int)= 0.00492528 Iteration 8 RMS(Cart)= 0.00007667 RMS(Int)= 0.00501778 Iteration 9 RMS(Cart)= 0.00005038 RMS(Int)= 0.00507911 Iteration 10 RMS(Cart)= 0.00003310 RMS(Int)= 0.00511963 Iteration 11 RMS(Cart)= 0.00002174 RMS(Int)= 0.00514635 Iteration 12 RMS(Cart)= 0.00001428 RMS(Int)= 0.00516394 Iteration 13 RMS(Cart)= 0.00000938 RMS(Int)= 0.00517551 Iteration 14 RMS(Cart)= 0.00000616 RMS(Int)= 0.00518312 Iteration 15 RMS(Cart)= 0.00000405 RMS(Int)= 0.00518813 Iteration 16 RMS(Cart)= 0.00000266 RMS(Int)= 0.00519141 Iteration 17 RMS(Cart)= 0.00000175 RMS(Int)= 0.00519357 Iteration 18 RMS(Cart)= 0.00000115 RMS(Int)= 0.00519499 Iteration 19 RMS(Cart)= 0.00000075 RMS(Int)= 0.00519592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.114354 0.000000 -0.046596 2 8 0 0.000545 -0.000000 0.961875 3 1 0 0.794889 0.000000 0.330024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.014995 0.000000 3 H 0.984157 1.014997 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1035.4593402 358.2446814 266.1596692 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8794392255 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.16D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001912 -0.000000 -0.004616 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3953567385 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.088516789 0.000000000 0.008839729 2 8 0.032176718 -0.000000000 -0.077681161 3 1 0.056340071 0.000000000 0.068841433 ------------------------------------------------------------------- Cartesian Forces: Max 0.088516789 RMS 0.050438536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067083584 RMS 0.049573130 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 201 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 R3 A1 R1 0.46108 R2 -0.06223 0.33119 R3 -0.08687 -0.06222 0.46104 A1 -0.01200 -0.01015 -0.01199 0.16139 ITU= 0 Eigenvalues --- 0.27836 0.547931000.000001000.00000 RFO step: Lambda=-7.48259760D-06 EMin= 2.78358539D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00149665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91806 -0.03129 0.00000 0.00302 0.00302 1.92109 R2 1.85979 0.06708 0.00000 0.00293 0.00293 1.86272 R3 1.91807 -0.03129 0.00000 0.00302 0.00302 1.92109 A1 1.01229 0.05807 0.00000 0.00000 0.00000 1.01229 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-3.891397D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.114893 0.000000 -0.047324 2 8 0 0.000188 -0.000000 0.962737 3 1 0 0.795784 0.000000 0.329890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.016595 0.000000 3 H 0.985709 1.016596 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1032.2013476 357.1182363 265.3226292 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8654656235 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.19D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000472 -0.000000 0.001140 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3953606083 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.087882551 -0.000000000 0.010017707 2 8 0.032823891 0.000000000 -0.079243623 3 1 0.055058660 -0.000000000 0.069225916 ------------------------------------------------------------------- Cartesian Forces: Max 0.087882551 RMS 0.050557273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066501101 RMS 0.049718182 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.89D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-03 DXNew= 8.4853D-01 1.5554D-02 Trust test= 9.94D-01 RLast= 5.18D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.46341 R2 -0.06326 0.32903 R3 -0.08454 -0.06325 0.46337 A1 -0.01385 -0.01101 -0.01384 0.16178 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27948 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79475740D-01 Quartic linear search produced a step of 0.01616. Iteration 1 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92109 -0.03225 0.00005 -0.00000 0.00005 1.92113 R2 1.86272 0.06650 0.00005 0.00000 0.00005 1.86277 R3 1.92109 -0.03225 0.00005 -0.00000 0.00005 1.92114 A1 1.01229 0.05819 0.00000 0.00000 0.00000 1.01229 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-9.911507D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0166 -DE/DX = -0.0322 ! ! R2 R(1,3) 0.9857 -DE/DX = 0.0665 ! ! R3 R(2,3) 1.0166 -DE/DX = -0.0322 ! ! A1 A(1,2,3) 57.9999 -DE/DX = 0.0582 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00217635 RMS(Int)= 0.00459788 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00459787 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00459787 Iteration 1 RMS(Cart)= 0.00143164 RMS(Int)= 0.00301524 Iteration 2 RMS(Cart)= 0.00094025 RMS(Int)= 0.00333721 Iteration 3 RMS(Cart)= 0.00061637 RMS(Int)= 0.00383503 Iteration 4 RMS(Cart)= 0.00040356 RMS(Int)= 0.00424284 Iteration 5 RMS(Cart)= 0.00026401 RMS(Int)= 0.00453502 Iteration 6 RMS(Cart)= 0.00017263 RMS(Int)= 0.00473482 Iteration 7 RMS(Cart)= 0.00011284 RMS(Int)= 0.00486868 Iteration 8 RMS(Cart)= 0.00007374 RMS(Int)= 0.00495743 Iteration 9 RMS(Cart)= 0.00004818 RMS(Int)= 0.00501593 Iteration 10 RMS(Cart)= 0.00003148 RMS(Int)= 0.00505435 Iteration 11 RMS(Cart)= 0.00002056 RMS(Int)= 0.00507955 Iteration 12 RMS(Cart)= 0.00001343 RMS(Int)= 0.00509604 Iteration 13 RMS(Cart)= 0.00000877 RMS(Int)= 0.00510683 Iteration 14 RMS(Cart)= 0.00000573 RMS(Int)= 0.00511389 Iteration 15 RMS(Cart)= 0.00000374 RMS(Int)= 0.00511850 Iteration 16 RMS(Cart)= 0.00000245 RMS(Int)= 0.00512151 Iteration 17 RMS(Cart)= 0.00000160 RMS(Int)= 0.00512348 Iteration 18 RMS(Cart)= 0.00000104 RMS(Int)= 0.00512477 Iteration 19 RMS(Cart)= 0.00000068 RMS(Int)= 0.00512561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.118779 0.000000 -0.046883 2 8 0 0.001638 -0.000000 0.959237 3 1 0 0.798220 0.000000 0.332950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.013300 0.000000 3 H 0.992552 1.013301 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1018.0183584 361.7272996 266.8934159 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8888492826 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.10D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001918 0.000000 -0.004630 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3972667171 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.087029498 -0.000000000 0.009110060 2 8 0.031932286 0.000000000 -0.077091048 3 1 0.055097212 -0.000000000 0.067980988 ------------------------------------------------------------------- Cartesian Forces: Max 0.087029498 RMS 0.049751543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065850433 RMS 0.048915720 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 201 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 R3 A1 R1 0.46341 R2 -0.06326 0.32903 R3 -0.08454 -0.06325 0.46337 A1 -0.01385 -0.01101 -0.01384 0.16178 ITU= 0 Eigenvalues --- 0.27895 0.547931000.000001000.00000 RFO step: Lambda=-8.14649516D-06 EMin= 2.78952083D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91486 -0.03095 0.00000 0.00314 0.00314 1.91800 R2 1.87565 0.06585 0.00000 0.00308 0.00308 1.87873 R3 1.91486 -0.03095 0.00000 0.00314 0.00314 1.91800 A1 1.02363 0.05761 0.00000 0.00000 0.00000 1.02363 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.001560 0.001200 NO Predicted change in Energy=-4.206427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.119346 0.000000 -0.047641 2 8 0 0.001268 -0.000000 0.960129 3 1 0 0.799157 0.000000 0.332815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.014962 0.000000 3 H 0.994181 1.014963 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1014.6855598 360.5437473 266.0200246 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8742930811 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.13D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000489 -0.000000 0.001180 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3972709008 A.U. after 7 cycles NFock= 7 Conv=0.84D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.086373919 -0.000000000 0.010342377 2 8 0.032611594 0.000000000 -0.078731150 3 1 0.053762326 -0.000000000 0.068388773 ------------------------------------------------------------------- Cartesian Forces: Max 0.086373919 RMS 0.049885358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065247751 RMS 0.049076827 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 22 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.18D-06 DEPred=-4.21D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-03 DXNew= 8.4853D-01 1.6212D-02 Trust test= 9.95D-01 RLast= 5.40D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.46567 R2 -0.06427 0.32697 R3 -0.08228 -0.06425 0.46563 A1 -0.01568 -0.01182 -0.01567 0.16221 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28001 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80005017D-01 Quartic linear search produced a step of 0.01269. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91800 -0.03196 0.00004 -0.00000 0.00004 1.91804 R2 1.87873 0.06525 0.00004 0.00000 0.00004 1.87877 R3 1.91800 -0.03196 0.00004 -0.00000 0.00004 1.91804 A1 1.02363 0.05774 0.00000 0.00000 0.00000 1.02363 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-8.739004D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.015 -DE/DX = -0.032 ! ! R2 R(1,3) 0.9942 -DE/DX = 0.0652 ! ! R3 R(2,3) 1.015 -DE/DX = -0.032 ! ! A1 A(1,2,3) 58.6499 -DE/DX = 0.0577 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00218869 RMS(Int)= 0.00458501 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00458500 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00458500 Iteration 1 RMS(Cart)= 0.00143178 RMS(Int)= 0.00299000 Iteration 2 RMS(Cart)= 0.00093508 RMS(Int)= 0.00331079 Iteration 3 RMS(Cart)= 0.00060954 RMS(Int)= 0.00380330 Iteration 4 RMS(Cart)= 0.00039684 RMS(Int)= 0.00420400 Iteration 5 RMS(Cart)= 0.00025815 RMS(Int)= 0.00448926 Iteration 6 RMS(Cart)= 0.00016784 RMS(Int)= 0.00468314 Iteration 7 RMS(Cart)= 0.00010909 RMS(Int)= 0.00481225 Iteration 8 RMS(Cart)= 0.00007089 RMS(Int)= 0.00489735 Iteration 9 RMS(Cart)= 0.00004605 RMS(Int)= 0.00495312 Iteration 10 RMS(Cart)= 0.00002992 RMS(Int)= 0.00498954 Iteration 11 RMS(Cart)= 0.00001944 RMS(Int)= 0.00501328 Iteration 12 RMS(Cart)= 0.00001262 RMS(Int)= 0.00502874 Iteration 13 RMS(Cart)= 0.00000820 RMS(Int)= 0.00503879 Iteration 14 RMS(Cart)= 0.00000533 RMS(Int)= 0.00504533 Iteration 15 RMS(Cart)= 0.00000346 RMS(Int)= 0.00504958 Iteration 16 RMS(Cart)= 0.00000225 RMS(Int)= 0.00505234 Iteration 17 RMS(Cart)= 0.00000146 RMS(Int)= 0.00505413 Iteration 18 RMS(Cart)= 0.00000095 RMS(Int)= 0.00505529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.123196 0.000000 -0.047180 2 8 0 0.002722 -0.000000 0.956620 3 1 0 0.801553 0.000000 0.335863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.011666 0.000000 3 H 1.000941 1.011667 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1001.0247746 365.2317903 267.5969360 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8978728555 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.05D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001923 -0.000000 -0.004642 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3991419091 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.085555186 0.000000000 0.009368736 2 8 0.031683402 -0.000000000 -0.076490229 3 1 0.053871784 -0.000000000 0.067121493 ------------------------------------------------------------------- Cartesian Forces: Max 0.085555186 RMS 0.049068569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064632360 RMS 0.048262622 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 201 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 R3 A1 R1 0.46567 R2 -0.06427 0.32697 R3 -0.08228 -0.06425 0.46563 A1 -0.01568 -0.01182 -0.01567 0.16221 ITU= 0 Eigenvalues --- 0.27946 0.547931000.000001000.00000 RFO step: Lambda=-8.79200556D-06 EMin= 2.79459530D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00161912 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91177 -0.03062 0.00000 0.00325 0.00325 1.91502 R2 1.89150 0.06463 0.00000 0.00322 0.00322 1.89472 R3 1.91177 -0.03062 0.00000 0.00325 0.00325 1.91502 A1 1.03498 0.05714 0.00000 0.00000 0.00000 1.03498 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-4.577729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.123792 0.000000 -0.047965 2 8 0 0.002340 -0.000000 0.957540 3 1 0 0.802530 0.000000 0.335729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.013386 0.000000 3 H 1.002643 1.013387 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 997.6289797 363.9937471 266.6896662 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8827759676 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.07D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000504 -0.000000 0.001217 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.3991464631 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.084879937 0.000000000 0.010652075 2 8 0.032392994 -0.000000000 -0.078203496 3 1 0.052486943 0.000000000 0.067551420 ------------------------------------------------------------------- Cartesian Forces: Max 0.084879937 RMS 0.049217473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064011062 RMS 0.048439723 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 23 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.55D-06 DEPred=-4.58D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-03 DXNew= 8.4853D-01 1.6826D-02 Trust test= 9.95D-01 RLast= 5.61D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.46786 R2 -0.06526 0.32499 R3 -0.08008 -0.06524 0.46783 A1 -0.01750 -0.01259 -0.01749 0.16268 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28045 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80447578D-01 Quartic linear search produced a step of 0.01729. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91502 -0.03167 0.00006 -0.00000 0.00006 1.91508 R2 1.89472 0.06401 0.00006 0.00000 0.00006 1.89478 R3 1.91502 -0.03167 0.00006 -0.00000 0.00006 1.91508 A1 1.03498 0.05729 0.00000 0.00000 0.00000 1.03498 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.187184D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0134 -DE/DX = -0.0317 ! ! R2 R(1,3) 1.0026 -DE/DX = 0.064 ! ! R3 R(2,3) 1.0134 -DE/DX = -0.0317 ! ! A1 A(1,2,3) 59.2999 -DE/DX = 0.0573 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00220119 RMS(Int)= 0.00457238 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00457237 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00457237 Iteration 1 RMS(Cart)= 0.00143186 RMS(Int)= 0.00296487 Iteration 2 RMS(Cart)= 0.00092987 RMS(Int)= 0.00328443 Iteration 3 RMS(Cart)= 0.00060270 RMS(Int)= 0.00377160 Iteration 4 RMS(Cart)= 0.00039016 RMS(Int)= 0.00416521 Iteration 5 RMS(Cart)= 0.00025236 RMS(Int)= 0.00444363 Iteration 6 RMS(Cart)= 0.00016314 RMS(Int)= 0.00463171 Iteration 7 RMS(Cart)= 0.00010543 RMS(Int)= 0.00475620 Iteration 8 RMS(Cart)= 0.00006812 RMS(Int)= 0.00483777 Iteration 9 RMS(Cart)= 0.00004401 RMS(Int)= 0.00489091 Iteration 10 RMS(Cart)= 0.00002843 RMS(Int)= 0.00492542 Iteration 11 RMS(Cart)= 0.00001836 RMS(Int)= 0.00494778 Iteration 12 RMS(Cart)= 0.00001186 RMS(Int)= 0.00496226 Iteration 13 RMS(Cart)= 0.00000766 RMS(Int)= 0.00497162 Iteration 14 RMS(Cart)= 0.00000495 RMS(Int)= 0.00497767 Iteration 15 RMS(Cart)= 0.00000320 RMS(Int)= 0.00498158 Iteration 16 RMS(Cart)= 0.00000206 RMS(Int)= 0.00498411 Iteration 17 RMS(Cart)= 0.00000133 RMS(Int)= 0.00498574 Iteration 18 RMS(Cart)= 0.00000086 RMS(Int)= 0.00498679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.127611 0.000000 -0.047491 2 8 0 0.003795 -0.000000 0.954028 3 1 0 0.804895 0.000000 0.338765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.010103 0.000000 3 H 1.009337 1.010104 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 984.4400130 368.7525904 268.2654368 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9064285464 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.99D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001924 -0.000000 -0.004645 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4009832853 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.084087861 -0.000000000 0.009624748 2 8 0.031434667 0.000000000 -0.075889805 3 1 0.052653194 -0.000000000 0.066265057 ------------------------------------------------------------------- Cartesian Forces: Max 0.084087861 RMS 0.048389877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063423816 RMS 0.047614265 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 201 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 R3 A1 R1 0.46786 R2 -0.06526 0.32499 R3 -0.08008 -0.06524 0.46783 A1 -0.01750 -0.01259 -0.01749 0.16268 ITU= 0 Eigenvalues --- 0.27988 0.547931000.000001000.00000 RFO step: Lambda=-9.28967925D-06 EMin= 2.79881590D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00166306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90882 -0.03029 0.00000 0.00333 0.00333 1.91214 R2 1.90737 0.06342 0.00000 0.00332 0.00333 1.91070 R3 1.90882 -0.03029 0.00000 0.00333 0.00333 1.91215 A1 1.04632 0.05666 0.00000 0.00000 0.00000 1.04632 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.001904 0.001800 NO RMS Displacement 0.001663 0.001200 NO Predicted change in Energy=-4.806667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.128230 0.000000 -0.048297 2 8 0 0.003406 -0.000000 0.954967 3 1 0 0.805903 0.000000 0.338633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.011863 0.000000 3 H 1.011097 1.011864 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 981.0161765 367.4709405 267.3328744 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8909342844 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.02D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000515 0.000000 0.001242 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4009880678 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.083399185 0.000000000 0.010946978 2 8 0.032167804 -0.000000000 -0.077659949 3 1 0.051231382 -0.000000000 0.066712971 ------------------------------------------------------------------- Cartesian Forces: Max 0.083399185 RMS 0.048552801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062789699 RMS 0.047806012 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 24 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.78D-06 DEPred=-4.81D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-03 DXNew= 8.4853D-01 1.7283D-02 Trust test= 9.95D-01 RLast= 5.76D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.46997 R2 -0.06621 0.32312 R3 -0.07798 -0.06619 0.46993 A1 -0.01929 -0.01331 -0.01928 0.16318 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28080 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80798878D-01 Quartic linear search produced a step of 0.01429. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91214 -0.03138 0.00005 0.00000 0.00005 1.91219 R2 1.91070 0.06279 0.00005 0.00000 0.00005 1.91075 R3 1.91215 -0.03138 0.00005 -0.00000 0.00005 1.91219 A1 1.04632 0.05684 0.00000 0.00000 0.00000 1.04632 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.050598D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0119 -DE/DX = -0.0314 ! ! R2 R(1,3) 1.0111 -DE/DX = 0.0628 ! ! R3 R(2,3) 1.0119 -DE/DX = -0.0314 ! ! A1 A(1,2,3) 59.9499 -DE/DX = 0.0568 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00221359 RMS(Int)= 0.00455933 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00455932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00455932 Iteration 1 RMS(Cart)= 0.00143178 RMS(Int)= 0.00293958 Iteration 2 RMS(Cart)= 0.00092452 RMS(Int)= 0.00325784 Iteration 3 RMS(Cart)= 0.00059581 RMS(Int)= 0.00373958 Iteration 4 RMS(Cart)= 0.00038348 RMS(Int)= 0.00412610 Iteration 5 RMS(Cart)= 0.00024661 RMS(Int)= 0.00439774 Iteration 6 RMS(Cart)= 0.00015851 RMS(Int)= 0.00458009 Iteration 7 RMS(Cart)= 0.00010185 RMS(Int)= 0.00470006 Iteration 8 RMS(Cart)= 0.00006543 RMS(Int)= 0.00477820 Iteration 9 RMS(Cart)= 0.00004202 RMS(Int)= 0.00482881 Iteration 10 RMS(Cart)= 0.00002699 RMS(Int)= 0.00486148 Iteration 11 RMS(Cart)= 0.00001733 RMS(Int)= 0.00488252 Iteration 12 RMS(Cart)= 0.00001113 RMS(Int)= 0.00489607 Iteration 13 RMS(Cart)= 0.00000715 RMS(Int)= 0.00490477 Iteration 14 RMS(Cart)= 0.00000459 RMS(Int)= 0.00491037 Iteration 15 RMS(Cart)= 0.00000295 RMS(Int)= 0.00491397 Iteration 16 RMS(Cart)= 0.00000189 RMS(Int)= 0.00491628 Iteration 17 RMS(Cart)= 0.00000122 RMS(Int)= 0.00491776 Iteration 18 RMS(Cart)= 0.00000078 RMS(Int)= 0.00491871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.132014 0.000000 -0.047802 2 8 0 0.004864 -0.000000 0.951447 3 1 0 0.808229 0.000000 0.341658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.008581 0.000000 3 H 1.017712 1.008582 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 968.3051402 372.3105835 268.9139366 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9147646481 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.93D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001929 0.000000 -0.004657 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4027909900 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.082636953 0.000000000 0.009858416 2 8 0.031174927 -0.000000000 -0.075262836 3 1 0.051462026 0.000000000 0.065404419 ------------------------------------------------------------------- Cartesian Forces: Max 0.082636953 RMS 0.047712685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062233429 RMS 0.046967358 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 201 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 R3 A1 R1 0.46997 R2 -0.06621 0.32312 R3 -0.07798 -0.06619 0.46993 A1 -0.01929 -0.01331 -0.01928 0.16318 ITU= 0 Eigenvalues --- 0.28021 0.547931000.000001000.00000 RFO step: Lambda=-9.91170453D-06 EMin= 2.80214414D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00171681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90594 -0.02995 0.00000 0.00342 0.00342 1.90936 R2 1.92320 0.06223 0.00000 0.00345 0.00346 1.92665 R3 1.90594 -0.02995 0.00000 0.00342 0.00342 1.90937 A1 1.05767 0.05618 0.00000 0.00000 0.00000 1.05767 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.001973 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-5.099761D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.132660 0.000000 -0.048634 2 8 0 0.004465 -0.000000 0.952410 3 1 0 0.809273 0.000000 0.341527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.010392 0.000000 3 H 1.019540 1.010393 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 964.8351447 370.9771565 267.9506680 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8987834783 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.96D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000528 0.000000 0.001274 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4027960645 A.U. after 7 cycles NFock= 7 Conv=0.80D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.081930582 0.000000000 0.011227313 2 8 0.031935870 -0.000000000 -0.077100126 3 1 0.049994713 -0.000000000 0.065872813 ------------------------------------------------------------------- Cartesian Forces: Max 0.081930582 RMS 0.047890733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061582613 RMS 0.047175041 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 25 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.07D-06 DEPred=-5.10D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.95D-03 DXNew= 8.4853D-01 1.7842D-02 Trust test= 9.95D-01 RLast= 5.95D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.47201 R2 -0.06712 0.32133 R3 -0.07594 -0.06711 0.47197 A1 -0.02105 -0.01400 -0.02104 0.16371 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28109 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81087282D-01 Quartic linear search produced a step of 0.01155. Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90936 -0.03107 0.00004 0.00000 0.00004 1.90940 R2 1.92665 0.06158 0.00004 0.00000 0.00004 1.92669 R3 1.90937 -0.03107 0.00004 -0.00000 0.00004 1.90941 A1 1.05767 0.05638 0.00000 0.00000 0.00000 1.05767 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-9.283857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0104 -DE/DX = -0.0311 ! ! R2 R(1,3) 1.0195 -DE/DX = 0.0616 ! ! R3 R(2,3) 1.0104 -DE/DX = -0.0311 ! ! A1 A(1,2,3) 60.5999 -DE/DX = 0.0564 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00222602 RMS(Int)= 0.00454620 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00454618 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00454618 Iteration 1 RMS(Cart)= 0.00143161 RMS(Int)= 0.00291427 Iteration 2 RMS(Cart)= 0.00091909 RMS(Int)= 0.00323117 Iteration 3 RMS(Cart)= 0.00058888 RMS(Int)= 0.00370742 Iteration 4 RMS(Cart)= 0.00037682 RMS(Int)= 0.00408686 Iteration 5 RMS(Cart)= 0.00024092 RMS(Int)= 0.00435178 Iteration 6 RMS(Cart)= 0.00015396 RMS(Int)= 0.00452852 Iteration 7 RMS(Cart)= 0.00009835 RMS(Int)= 0.00464408 Iteration 8 RMS(Cart)= 0.00006281 RMS(Int)= 0.00471890 Iteration 9 RMS(Cart)= 0.00004011 RMS(Int)= 0.00476706 Iteration 10 RMS(Cart)= 0.00002561 RMS(Int)= 0.00479797 Iteration 11 RMS(Cart)= 0.00001635 RMS(Int)= 0.00481776 Iteration 12 RMS(Cart)= 0.00001044 RMS(Int)= 0.00483043 Iteration 13 RMS(Cart)= 0.00000667 RMS(Int)= 0.00483852 Iteration 14 RMS(Cart)= 0.00000426 RMS(Int)= 0.00484369 Iteration 15 RMS(Cart)= 0.00000272 RMS(Int)= 0.00484700 Iteration 16 RMS(Cart)= 0.00000173 RMS(Int)= 0.00484911 Iteration 17 RMS(Cart)= 0.00000111 RMS(Int)= 0.00485045 Iteration 18 RMS(Cart)= 0.00000071 RMS(Int)= 0.00485131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.136410 0.000000 -0.048120 2 8 0 0.005927 -0.000000 0.948881 3 1 0 0.811562 0.000000 0.344542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.007111 0.000000 3 H 1.026077 1.007112 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 952.5814911 375.8982186 269.5364355 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9227798220 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001933 -0.000000 -0.004668 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4045655401 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.081196207 0.000000000 0.010079942 2 8 0.030909567 -0.000000000 -0.074622305 3 1 0.050286640 -0.000000000 0.064542363 ------------------------------------------------------------------- Cartesian Forces: Max 0.081196207 RMS 0.047037552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061055389 RMS 0.046322651 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 201 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 R3 A1 R1 0.47201 R2 -0.06712 0.32133 R3 -0.07594 -0.06711 0.47197 A1 -0.02105 -0.01400 -0.02104 0.16371 ITU= 0 Eigenvalues --- 0.28049 0.547931000.000001000.00000 RFO step: Lambda=-1.05153224D-05 EMin= 2.80485867D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00176746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90316 -0.02961 0.00000 0.00351 0.00351 1.90668 R2 1.93900 0.06106 0.00000 0.00358 0.00358 1.94258 R3 1.90317 -0.02961 0.00000 0.00351 0.00351 1.90668 A1 1.06901 0.05570 0.00000 0.00000 0.00000 1.06901 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.002039 0.001800 NO RMS Displacement 0.001767 0.001200 NO Predicted change in Energy=-5.385480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.137081 0.000000 -0.048975 2 8 0 0.005519 -0.000000 0.949866 3 1 0 0.812641 0.000000 0.344412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.008969 0.000000 3 H 1.027971 1.008970 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 949.0739168 374.5147992 268.5443168 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9063428877 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.91D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000540 -0.000000 0.001303 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4045708995 A.U. after 7 cycles NFock= 7 Conv=0.79D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.080473234 -0.000000000 0.011492944 2 8 0.031696836 0.000000000 -0.076523150 3 1 0.048776398 -0.000000000 0.065030207 ------------------------------------------------------------------- Cartesian Forces: Max 0.080473234 RMS 0.047230611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060388937 RMS 0.046546107 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 26 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.36D-06 DEPred=-5.39D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.12D-03 DXNew= 8.4853D-01 1.8368D-02 Trust test= 9.95D-01 RLast= 6.12D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.47398 R2 -0.06802 0.31963 R3 -0.07397 -0.06800 0.47394 A1 -0.02280 -0.01465 -0.02279 0.16427 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28130 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81304689D-01 Quartic linear search produced a step of 0.00937. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90668 -0.03077 0.00003 0.00000 0.00003 1.90671 R2 1.94258 0.06039 0.00003 0.00000 0.00003 1.94262 R3 1.90668 -0.03077 0.00003 -0.00000 0.00003 1.90671 A1 1.06901 0.05591 0.00000 0.00000 0.00000 1.06901 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-8.194819D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.009 -DE/DX = -0.0308 ! ! R2 R(1,3) 1.028 -DE/DX = 0.0604 ! ! R3 R(2,3) 1.009 -DE/DX = -0.0308 ! ! A1 A(1,2,3) 61.2499 -DE/DX = 0.0559 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00223848 RMS(Int)= 0.00453298 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00453297 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00453297 Iteration 1 RMS(Cart)= 0.00143132 RMS(Int)= 0.00288893 Iteration 2 RMS(Cart)= 0.00091357 RMS(Int)= 0.00320441 Iteration 3 RMS(Cart)= 0.00058192 RMS(Int)= 0.00367512 Iteration 4 RMS(Cart)= 0.00037019 RMS(Int)= 0.00404749 Iteration 5 RMS(Cart)= 0.00023530 RMS(Int)= 0.00430578 Iteration 6 RMS(Cart)= 0.00014948 RMS(Int)= 0.00447699 Iteration 7 RMS(Cart)= 0.00009493 RMS(Int)= 0.00458826 Iteration 8 RMS(Cart)= 0.00006027 RMS(Int)= 0.00465985 Iteration 9 RMS(Cart)= 0.00003826 RMS(Int)= 0.00470567 Iteration 10 RMS(Cart)= 0.00002429 RMS(Int)= 0.00473489 Iteration 11 RMS(Cart)= 0.00001542 RMS(Int)= 0.00475349 Iteration 12 RMS(Cart)= 0.00000979 RMS(Int)= 0.00476532 Iteration 13 RMS(Cart)= 0.00000621 RMS(Int)= 0.00477284 Iteration 14 RMS(Cart)= 0.00000394 RMS(Int)= 0.00477762 Iteration 15 RMS(Cart)= 0.00000250 RMS(Int)= 0.00478065 Iteration 16 RMS(Cart)= 0.00000159 RMS(Int)= 0.00478258 Iteration 17 RMS(Cart)= 0.00000101 RMS(Int)= 0.00478380 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00478457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.140797 0.000000 -0.048443 2 8 0 0.006984 -0.000000 0.946330 3 1 0 0.814893 0.000000 0.347416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.005690 0.000000 3 H 1.034431 1.005691 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 937.2572623 379.5176172 270.1339830 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9304898531 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.83D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001938 -0.000000 -0.004678 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4063073508 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.079764749 -0.000000000 0.010289427 2 8 0.030638405 -0.000000000 -0.073967762 3 1 0.049126344 0.000000000 0.063678335 ------------------------------------------------------------------- Cartesian Forces: Max 0.079764749 RMS 0.046363967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059888843 RMS 0.045679591 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 201 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 R3 A1 R1 0.47398 R2 -0.06802 0.31963 R3 -0.07397 -0.06800 0.47394 A1 -0.02280 -0.01465 -0.02279 0.16427 ITU= 0 Eigenvalues --- 0.28069 0.547931000.000001000.00000 RFO step: Lambda=-1.10972839D-05 EMin= 2.80687804D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00181505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90048 -0.02926 0.00000 0.00360 0.00360 1.90407 R2 1.95479 0.05989 0.00000 0.00370 0.00370 1.95849 R3 1.90048 -0.02926 0.00000 0.00360 0.00360 1.90408 A1 1.08036 0.05521 0.00000 0.00000 0.00000 1.08036 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.001815 0.001200 NO Predicted change in Energy=-5.662027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141494 0.000000 -0.049320 2 8 0 0.006568 -0.000000 0.947335 3 1 0 0.816005 0.000000 0.347288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.007593 0.000000 3 H 1.036389 1.007594 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 933.7201385 378.0859912 269.1148456 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9136277183 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.86D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000551 -0.000000 0.001329 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4063129860 A.U. after 7 cycles NFock= 7 Conv=0.77D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.079026204 0.000000000 0.011743981 2 8 0.031450509 -0.000000000 -0.075928543 3 1 0.047575695 -0.000000000 0.064184562 ------------------------------------------------------------------- Cartesian Forces: Max 0.079026204 RMS 0.046571862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059207765 RMS 0.045918594 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 27 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.64D-06 DEPred=-5.66D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-03 DXNew= 8.4853D-01 1.8863D-02 Trust test= 9.95D-01 RLast= 6.29D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.47588 R2 -0.06888 0.31800 R3 -0.07206 -0.06886 0.47585 A1 -0.02452 -0.01527 -0.02451 0.16485 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28145 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81454817D-01 Quartic linear search produced a step of 0.00761. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90407 -0.03045 0.00003 0.00000 0.00003 1.90410 R2 1.95849 0.05921 0.00003 0.00000 0.00003 1.95852 R3 1.90408 -0.03045 0.00003 -0.00000 0.00003 1.90410 A1 1.08036 0.05544 0.00000 0.00000 0.00000 1.08036 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-7.224694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0076 -DE/DX = -0.0305 ! ! R2 R(1,3) 1.0364 -DE/DX = 0.0592 ! ! R3 R(2,3) 1.0076 -DE/DX = -0.0305 ! ! A1 A(1,2,3) 61.8999 -DE/DX = 0.0554 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00225098 RMS(Int)= 0.00451968 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00451967 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00451967 Iteration 1 RMS(Cart)= 0.00143093 RMS(Int)= 0.00286356 Iteration 2 RMS(Cart)= 0.00090796 RMS(Int)= 0.00317757 Iteration 3 RMS(Cart)= 0.00057493 RMS(Int)= 0.00364268 Iteration 4 RMS(Cart)= 0.00036358 RMS(Int)= 0.00400800 Iteration 5 RMS(Cart)= 0.00022973 RMS(Int)= 0.00425972 Iteration 6 RMS(Cart)= 0.00014508 RMS(Int)= 0.00442552 Iteration 7 RMS(Cart)= 0.00009159 RMS(Int)= 0.00453260 Iteration 8 RMS(Cart)= 0.00005781 RMS(Int)= 0.00460107 Iteration 9 RMS(Cart)= 0.00003648 RMS(Int)= 0.00464462 Iteration 10 RMS(Cart)= 0.00002302 RMS(Int)= 0.00467223 Iteration 11 RMS(Cart)= 0.00001453 RMS(Int)= 0.00468970 Iteration 12 RMS(Cart)= 0.00000917 RMS(Int)= 0.00470075 Iteration 13 RMS(Cart)= 0.00000578 RMS(Int)= 0.00470773 Iteration 14 RMS(Cart)= 0.00000365 RMS(Int)= 0.00471213 Iteration 15 RMS(Cart)= 0.00000230 RMS(Int)= 0.00471491 Iteration 16 RMS(Cart)= 0.00000145 RMS(Int)= 0.00471667 Iteration 17 RMS(Cart)= 0.00000092 RMS(Int)= 0.00471778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145176 0.000000 -0.048770 2 8 0 0.008035 -0.000000 0.943792 3 1 0 0.818220 0.000000 0.350281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.004317 0.000000 3 H 1.042773 1.004318 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 922.3224554 383.1705864 270.7075601 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9379095096 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.78D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001941 0.000000 -0.004687 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4080166465 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.078341949 0.000000000 0.010486882 2 8 0.030361269 0.000000000 -0.073298779 3 1 0.047980679 -0.000000000 0.062811897 ------------------------------------------------------------------- Cartesian Forces: Max 0.078341949 RMS 0.045691518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058733151 RMS 0.045037721 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 201 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 R3 A1 R1 0.47588 R2 -0.06888 0.31800 R3 -0.07206 -0.06886 0.47585 A1 -0.02452 -0.01527 -0.02451 0.16485 ITU= 0 Eigenvalues --- 0.28082 0.547931000.000001000.00000 RFO step: Lambda=-1.16549776D-05 EMin= 2.80823933D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00185964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89788 -0.02890 0.00000 0.00367 0.00367 1.90156 R2 1.97055 0.05873 0.00000 0.00381 0.00381 1.97437 R3 1.89789 -0.02890 0.00000 0.00367 0.00367 1.90156 A1 1.09170 0.05471 0.00000 0.00000 0.00000 1.09170 Item Value Threshold Converged? Maximum Force 0.001071 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.002162 0.001800 NO RMS Displacement 0.001860 0.001200 NO Predicted change in Energy=-5.986694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145897 0.000000 -0.049667 2 8 0 0.007612 -0.000000 0.944814 3 1 0 0.819364 0.000000 0.350156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.006260 0.000000 3 H 1.044791 1.006261 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 918.7629060 381.6927211 269.6632675 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9206530406 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.81D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000560 -0.000000 0.001353 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4080226059 A.U. after 7 cycles NFock= 7 Conv=0.76D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.077588787 0.000000000 0.011980405 2 8 0.031196668 -0.000000000 -0.075315767 3 1 0.046392119 0.000000000 0.063335361 ------------------------------------------------------------------- Cartesian Forces: Max 0.077588787 RMS 0.045913982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058038396 RMS 0.045291955 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 28 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-06 DEPred=-5.99D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-03 DXNew= 8.4853D-01 1.9326D-02 Trust test= 9.95D-01 RLast= 6.44D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.47774 R2 -0.06973 0.31642 R3 -0.07020 -0.06971 0.47771 A1 -0.02622 -0.01587 -0.02621 0.16546 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28154 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81541279D-01 Quartic linear search produced a step of 0.01128. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90156 -0.03013 0.00004 0.00000 0.00004 1.90160 R2 1.97437 0.05804 0.00004 0.00000 0.00004 1.97441 R3 1.90156 -0.03013 0.00004 -0.00000 0.00004 1.90160 A1 1.09170 0.05496 0.00000 0.00000 0.00000 1.09170 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.009388D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0063 -DE/DX = -0.0301 ! ! R2 R(1,3) 1.0448 -DE/DX = 0.058 ! ! R3 R(2,3) 1.0063 -DE/DX = -0.0301 ! ! A1 A(1,2,3) 62.5499 -DE/DX = 0.055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00226364 RMS(Int)= 0.00450657 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00450656 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00450656 Iteration 1 RMS(Cart)= 0.00143047 RMS(Int)= 0.00283826 Iteration 2 RMS(Cart)= 0.00090229 RMS(Int)= 0.00315074 Iteration 3 RMS(Cart)= 0.00056794 RMS(Int)= 0.00361022 Iteration 4 RMS(Cart)= 0.00035701 RMS(Int)= 0.00396853 Iteration 5 RMS(Cart)= 0.00022423 RMS(Int)= 0.00421377 Iteration 6 RMS(Cart)= 0.00014076 RMS(Int)= 0.00437427 Iteration 7 RMS(Cart)= 0.00008833 RMS(Int)= 0.00447727 Iteration 8 RMS(Cart)= 0.00005542 RMS(Int)= 0.00454273 Iteration 9 RMS(Cart)= 0.00003477 RMS(Int)= 0.00458410 Iteration 10 RMS(Cart)= 0.00002181 RMS(Int)= 0.00461018 Iteration 11 RMS(Cart)= 0.00001368 RMS(Int)= 0.00462658 Iteration 12 RMS(Cart)= 0.00000858 RMS(Int)= 0.00463688 Iteration 13 RMS(Cart)= 0.00000538 RMS(Int)= 0.00464335 Iteration 14 RMS(Cart)= 0.00000338 RMS(Int)= 0.00464741 Iteration 15 RMS(Cart)= 0.00000212 RMS(Int)= 0.00464996 Iteration 16 RMS(Cart)= 0.00000133 RMS(Int)= 0.00465156 Iteration 17 RMS(Cart)= 0.00000083 RMS(Int)= 0.00465256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.149551 -0.000000 -0.049104 2 8 0 0.009080 0.000000 0.941270 3 1 0 0.821550 0.000000 0.353138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.002998 0.000000 3 H 1.051111 1.002998 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 907.7464598 386.8529242 271.2533134 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9449731985 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001942 -0.000000 -0.004689 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4096941761 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.076923286 -0.000000000 0.010679483 2 8 0.030081911 0.000000000 -0.072624409 3 1 0.046841375 -0.000000000 0.061944926 ------------------------------------------------------------------- Cartesian Forces: Max 0.076923286 RMS 0.045020684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057584125 RMS 0.044397647 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 201 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 R3 A1 R1 0.47774 R2 -0.06973 0.31642 R3 -0.07020 -0.06971 0.47771 A1 -0.02622 -0.01587 -0.02621 0.16546 ITU= 0 Eigenvalues --- 0.28090 0.547931000.000001000.00000 RFO step: Lambda=-1.20729365D-05 EMin= 2.80897404D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00189245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89539 -0.02855 0.00000 0.00372 0.00372 1.89911 R2 1.98631 0.05758 0.00000 0.00390 0.00390 1.99022 R3 1.89539 -0.02855 0.00000 0.00372 0.00372 1.89912 A1 1.10305 0.05421 0.00000 0.00000 0.00000 1.10305 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.002208 0.001800 NO RMS Displacement 0.001892 0.001200 NO Predicted change in Energy=-6.178187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.150291 -0.000000 -0.050016 2 8 0 0.008652 0.000000 0.942303 3 1 0 0.822718 0.000000 0.353017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.004968 0.000000 3 H 1.053177 1.004969 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 904.1886273 385.3375237 270.1905706 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9274330964 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.76D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000566 0.000000 0.001367 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4097003270 A.U. after 7 cycles NFock= 7 Conv=0.74D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.076160048 -0.000000000 0.012202333 2 8 0.030935124 0.000000000 -0.074684356 3 1 0.045224924 -0.000000000 0.062482024 ------------------------------------------------------------------- Cartesian Forces: Max 0.076160048 RMS 0.045256408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056879944 RMS 0.044665593 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 29 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.15D-06 DEPred=-6.18D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-03 DXNew= 8.4853D-01 1.9667D-02 Trust test= 9.96D-01 RLast= 6.56D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.47951 R2 -0.07054 0.31493 R3 -0.06843 -0.07052 0.47948 A1 -0.02790 -0.01643 -0.02789 0.16609 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28156 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81558954D-01 Quartic linear search produced a step of 0.00954. Iteration 1 RMS(Cart)= 0.00001806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89911 -0.02981 0.00004 0.00000 0.00004 1.89915 R2 1.99022 0.05688 0.00004 0.00000 0.00004 1.99025 R3 1.89912 -0.02981 0.00004 -0.00000 0.00004 1.89915 A1 1.10305 0.05448 0.00000 0.00000 0.00000 1.10305 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.929198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.005 -DE/DX = -0.0298 ! ! R2 R(1,3) 1.0532 -DE/DX = 0.0569 ! ! R3 R(2,3) 1.005 -DE/DX = -0.0298 ! ! A1 A(1,2,3) 63.1999 -DE/DX = 0.0545 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00227621 RMS(Int)= 0.00449306 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00449305 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00449305 Iteration 1 RMS(Cart)= 0.00142986 RMS(Int)= 0.00281281 Iteration 2 RMS(Cart)= 0.00089650 RMS(Int)= 0.00312370 Iteration 3 RMS(Cart)= 0.00056089 RMS(Int)= 0.00357748 Iteration 4 RMS(Cart)= 0.00035045 RMS(Int)= 0.00392878 Iteration 5 RMS(Cart)= 0.00021878 RMS(Int)= 0.00416760 Iteration 6 RMS(Cart)= 0.00013651 RMS(Int)= 0.00432288 Iteration 7 RMS(Cart)= 0.00008515 RMS(Int)= 0.00442191 Iteration 8 RMS(Cart)= 0.00005310 RMS(Int)= 0.00448444 Iteration 9 RMS(Cart)= 0.00003311 RMS(Int)= 0.00452372 Iteration 10 RMS(Cart)= 0.00002064 RMS(Int)= 0.00454832 Iteration 11 RMS(Cart)= 0.00001287 RMS(Int)= 0.00456371 Iteration 12 RMS(Cart)= 0.00000802 RMS(Int)= 0.00457331 Iteration 13 RMS(Cart)= 0.00000500 RMS(Int)= 0.00457931 Iteration 14 RMS(Cart)= 0.00000312 RMS(Int)= 0.00458304 Iteration 15 RMS(Cart)= 0.00000194 RMS(Int)= 0.00458538 Iteration 16 RMS(Cart)= 0.00000121 RMS(Int)= 0.00458683 Iteration 17 RMS(Cart)= 0.00000076 RMS(Int)= 0.00458774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.153912 -0.000000 -0.049436 2 8 0 0.010123 0.000000 0.938752 3 1 0 0.824868 0.000000 0.355988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.001710 0.000000 3 H 1.059424 1.001711 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 893.5570689 390.5820279 271.7831214 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9518753591 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001946 -0.000000 -0.004698 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4113399670 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.075516226 0.000000000 0.010851400 2 8 0.029791329 -0.000000000 -0.071922912 3 1 0.045724897 -0.000000000 0.061071512 ------------------------------------------------------------------- Cartesian Forces: Max 0.075516226 RMS 0.044348841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056448602 RMS 0.043756338 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 201 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 R3 A1 R1 0.47951 R2 -0.07054 0.31493 R3 -0.06843 -0.07052 0.47948 A1 -0.02790 -0.01643 -0.02789 0.16609 ITU= 0 Eigenvalues --- 0.28090 0.547931000.000001000.00000 RFO step: Lambda=-1.25997119D-05 EMin= 2.80903694D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00193327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89296 -0.02819 0.00000 0.00379 0.00379 1.89675 R2 2.00202 0.05645 0.00000 0.00401 0.00401 2.00603 R3 1.89296 -0.02819 0.00000 0.00379 0.00379 1.89675 A1 1.11439 0.05369 0.00000 0.00000 0.00000 1.11439 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.002264 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-6.425818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.154676 -0.000000 -0.050367 2 8 0 0.009689 0.000000 0.939801 3 1 0 0.826066 0.000000 0.355869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.003716 0.000000 3 H 1.061547 1.003717 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 889.9867156 389.0221535 270.6975354 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9339790531 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000575 0.000000 0.001387 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4113463648 A.U. after 7 cycles NFock= 7 Conv=0.73D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.074739372 0.000000000 0.012409904 2 8 0.030665793 -0.000000000 -0.074034119 3 1 0.044073578 0.000000000 0.061624215 ------------------------------------------------------------------- Cartesian Forces: Max 0.074739372 RMS 0.044598761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055731787 RMS 0.044039087 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 30 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.40D-06 DEPred=-6.43D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-03 DXNew= 8.4853D-01 2.0091D-02 Trust test= 9.96D-01 RLast= 6.70D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48123 R2 -0.07132 0.31350 R3 -0.06671 -0.07131 0.48120 A1 -0.02955 -0.01698 -0.02954 0.16674 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28153 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81529686D-01 Quartic linear search produced a step of 0.00792. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89675 -0.02947 0.00003 0.00000 0.00003 1.89678 R2 2.00603 0.05573 0.00003 0.00000 0.00003 2.00607 R3 1.89675 -0.02947 0.00003 -0.00000 0.00003 1.89678 A1 1.11439 0.05398 0.00000 0.00000 0.00000 1.11439 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.886221D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0037 -DE/DX = -0.0295 ! ! R2 R(1,3) 1.0615 -DE/DX = 0.0557 ! ! R3 R(2,3) 1.0037 -DE/DX = -0.0295 ! ! A1 A(1,2,3) 63.8499 -DE/DX = 0.054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00228881 RMS(Int)= 0.00447945 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00447944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00447944 Iteration 1 RMS(Cart)= 0.00142914 RMS(Int)= 0.00278732 Iteration 2 RMS(Cart)= 0.00089062 RMS(Int)= 0.00309657 Iteration 3 RMS(Cart)= 0.00055382 RMS(Int)= 0.00354460 Iteration 4 RMS(Cart)= 0.00034392 RMS(Int)= 0.00388891 Iteration 5 RMS(Cart)= 0.00021339 RMS(Int)= 0.00412139 Iteration 6 RMS(Cart)= 0.00013234 RMS(Int)= 0.00427156 Iteration 7 RMS(Cart)= 0.00008204 RMS(Int)= 0.00436670 Iteration 8 RMS(Cart)= 0.00005085 RMS(Int)= 0.00442641 Iteration 9 RMS(Cart)= 0.00003151 RMS(Int)= 0.00446368 Iteration 10 RMS(Cart)= 0.00001953 RMS(Int)= 0.00448688 Iteration 11 RMS(Cart)= 0.00001210 RMS(Int)= 0.00450130 Iteration 12 RMS(Cart)= 0.00000750 RMS(Int)= 0.00451024 Iteration 13 RMS(Cart)= 0.00000465 RMS(Int)= 0.00451579 Iteration 14 RMS(Cart)= 0.00000288 RMS(Int)= 0.00451923 Iteration 15 RMS(Cart)= 0.00000178 RMS(Int)= 0.00452136 Iteration 16 RMS(Cart)= 0.00000111 RMS(Int)= 0.00452268 Iteration 17 RMS(Cart)= 0.00000068 RMS(Int)= 0.00452350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.158265 -0.000000 -0.049769 2 8 0 0.011162 0.000000 0.936243 3 1 0 0.828181 0.000000 0.358830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.000462 0.000000 3 H 1.067721 1.000463 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 879.7241015 394.3518808 272.2921229 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9585339592 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001949 0.000000 -0.004706 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4129543899 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.074116084 -0.000000000 0.011010885 2 8 0.029493986 -0.000000000 -0.071205069 3 1 0.044622098 0.000000000 0.060194184 ------------------------------------------------------------------- Cartesian Forces: Max 0.074116084 RMS 0.043676795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055322210 RMS 0.043114748 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 201 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 R3 A1 R1 0.48123 R2 -0.07132 0.31350 R3 -0.06671 -0.07131 0.48120 A1 -0.02955 -0.01698 -0.02954 0.16674 ITU= 0 Eigenvalues --- 0.28086 0.547931000.000001000.00000 RFO step: Lambda=-1.31044084D-05 EMin= 2.80864233D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00197174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89060 -0.02782 0.00000 0.00386 0.00385 1.89445 R2 2.01770 0.05532 0.00000 0.00411 0.00412 2.02182 R3 1.89060 -0.02782 0.00000 0.00386 0.00385 1.89446 A1 1.12574 0.05317 0.00000 0.00000 0.00000 1.12574 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.002317 0.001800 NO RMS Displacement 0.001972 0.001200 NO Predicted change in Energy=-6.664007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.159050 -0.000000 -0.050717 2 8 0 0.010722 0.000000 0.937305 3 1 0 0.829407 0.000000 0.358715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.002502 0.000000 3 H 1.069899 1.002503 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 876.1465859 392.7488866 271.1851398 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9403051748 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000582 0.000000 0.001405 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4129610255 A.U. after 7 cycles NFock= 7 Conv=0.72D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.073326274 -0.000000000 0.012602978 2 8 0.030388434 -0.000000000 -0.073364471 3 1 0.042937840 0.000000000 0.060761494 ------------------------------------------------------------------- Cartesian Forces: Max 0.073364471 RMS 0.043940613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054593434 RMS 0.043411968 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 31 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.64D-06 DEPred=-6.66D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-03 DXNew= 8.4853D-01 2.0491D-02 Trust test= 9.96D-01 RLast= 6.83D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48288 R2 -0.07208 0.31212 R3 -0.06506 -0.07206 0.48286 A1 -0.03118 -0.01750 -0.03117 0.16740 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28145 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81446733D-01 Quartic linear search produced a step of 0.00660. Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89445 -0.02914 0.00003 0.00000 0.00003 1.89448 R2 2.02182 0.05459 0.00003 0.00000 0.00003 2.02184 R3 1.89446 -0.02914 0.00003 -0.00000 0.00003 1.89448 A1 1.12574 0.05348 0.00000 0.00000 0.00000 1.12574 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.955625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0025 -DE/DX = -0.0291 ! ! R2 R(1,3) 1.0699 -DE/DX = 0.0546 ! ! R3 R(2,3) 1.0025 -DE/DX = -0.0291 ! ! A1 A(1,2,3) 64.4999 -DE/DX = 0.0535 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00230145 RMS(Int)= 0.00446575 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00446574 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00446574 Iteration 1 RMS(Cart)= 0.00142830 RMS(Int)= 0.00276180 Iteration 2 RMS(Cart)= 0.00088465 RMS(Int)= 0.00306934 Iteration 3 RMS(Cart)= 0.00054672 RMS(Int)= 0.00351157 Iteration 4 RMS(Cart)= 0.00033742 RMS(Int)= 0.00384892 Iteration 5 RMS(Cart)= 0.00020807 RMS(Int)= 0.00407514 Iteration 6 RMS(Cart)= 0.00012824 RMS(Int)= 0.00422030 Iteration 7 RMS(Cart)= 0.00007901 RMS(Int)= 0.00431167 Iteration 8 RMS(Cart)= 0.00004867 RMS(Int)= 0.00436865 Iteration 9 RMS(Cart)= 0.00002998 RMS(Int)= 0.00440399 Iteration 10 RMS(Cart)= 0.00001846 RMS(Int)= 0.00442584 Iteration 11 RMS(Cart)= 0.00001137 RMS(Int)= 0.00443934 Iteration 12 RMS(Cart)= 0.00000700 RMS(Int)= 0.00444766 Iteration 13 RMS(Cart)= 0.00000431 RMS(Int)= 0.00445280 Iteration 14 RMS(Cart)= 0.00000266 RMS(Int)= 0.00445596 Iteration 15 RMS(Cart)= 0.00000164 RMS(Int)= 0.00445791 Iteration 16 RMS(Cart)= 0.00000101 RMS(Int)= 0.00445910 Iteration 17 RMS(Cart)= 0.00000062 RMS(Int)= 0.00445984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162607 -0.000000 -0.050103 2 8 0 0.012198 0.000000 0.933742 3 1 0 0.831488 0.000000 0.361664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.999253 0.000000 3 H 1.076001 0.999254 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 866.2371733 398.1645623 272.7811385 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9649607323 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.58D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001953 -0.000000 -0.004714 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4145377310 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.072722382 -0.000000000 0.011157971 2 8 0.029189767 0.000000000 -0.070470602 3 1 0.043532615 -0.000000000 0.059312632 ------------------------------------------------------------------- Cartesian Forces: Max 0.072722382 RMS 0.043004225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054204459 RMS 0.042472518 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 201 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 R3 A1 R1 0.48288 R2 -0.07208 0.31212 R3 -0.06506 -0.07206 0.48286 A1 -0.03118 -0.01750 -0.03117 0.16740 ITU= 0 Eigenvalues --- 0.28077 0.547931000.000001000.00000 RFO step: Lambda=-1.35856794D-05 EMin= 2.80772244D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00200795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88831 -0.02745 0.00000 0.00391 0.00391 1.89223 R2 2.03335 0.05420 0.00000 0.00421 0.00421 2.03756 R3 1.88832 -0.02745 0.00000 0.00391 0.00391 1.89223 A1 1.13708 0.05264 0.00000 0.00000 0.00000 1.13708 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.002367 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-6.891934D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.163415 -0.000000 -0.051067 2 8 0 0.011753 0.000000 0.934816 3 1 0 0.832741 0.000000 0.361554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.001324 0.000000 3 H 1.078231 1.001324 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 862.6574365 396.5197686 271.6541609 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9464223899 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.61D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000589 0.000000 0.001421 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4145445943 A.U. after 7 cycles NFock= 7 Conv=0.71D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.071920234 -0.000000000 0.012781630 2 8 0.030102946 0.000000000 -0.072675182 3 1 0.041817288 -0.000000000 0.059893552 ------------------------------------------------------------------- Cartesian Forces: Max 0.072675182 RMS 0.043281614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053464355 RMS 0.042783846 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 32 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.86D-06 DEPred=-6.89D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-03 DXNew= 8.4853D-01 2.0867D-02 Trust test= 9.96D-01 RLast= 6.96D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48448 R2 -0.07282 0.31080 R3 -0.06346 -0.07280 0.48446 A1 -0.03279 -0.01800 -0.03278 0.16809 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28131 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81312694D-01 Quartic linear search produced a step of 0.00550. Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89223 -0.02879 0.00002 0.00000 0.00002 1.89225 R2 2.03756 0.05346 0.00002 0.00000 0.00002 2.03759 R3 1.89223 -0.02879 0.00002 -0.00000 0.00002 1.89225 A1 1.13708 0.05297 0.00000 0.00000 0.00000 1.13708 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.125996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0013 -DE/DX = -0.0288 ! ! R2 R(1,3) 1.0782 -DE/DX = 0.0535 ! ! R3 R(2,3) 1.0013 -DE/DX = -0.0288 ! ! A1 A(1,2,3) 65.1499 -DE/DX = 0.053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00231413 RMS(Int)= 0.00445195 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00445193 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00445193 Iteration 1 RMS(Cart)= 0.00142735 RMS(Int)= 0.00273624 Iteration 2 RMS(Cart)= 0.00087858 RMS(Int)= 0.00304202 Iteration 3 RMS(Cart)= 0.00053960 RMS(Int)= 0.00347840 Iteration 4 RMS(Cart)= 0.00033094 RMS(Int)= 0.00380883 Iteration 5 RMS(Cart)= 0.00020280 RMS(Int)= 0.00402886 Iteration 6 RMS(Cart)= 0.00012421 RMS(Int)= 0.00416911 Iteration 7 RMS(Cart)= 0.00007605 RMS(Int)= 0.00425681 Iteration 8 RMS(Cart)= 0.00004656 RMS(Int)= 0.00431114 Iteration 9 RMS(Cart)= 0.00002850 RMS(Int)= 0.00434463 Iteration 10 RMS(Cart)= 0.00001744 RMS(Int)= 0.00436521 Iteration 11 RMS(Cart)= 0.00001067 RMS(Int)= 0.00437784 Iteration 12 RMS(Cart)= 0.00000653 RMS(Int)= 0.00438558 Iteration 13 RMS(Cart)= 0.00000400 RMS(Int)= 0.00439032 Iteration 14 RMS(Cart)= 0.00000245 RMS(Int)= 0.00439322 Iteration 15 RMS(Cart)= 0.00000150 RMS(Int)= 0.00439500 Iteration 16 RMS(Cart)= 0.00000092 RMS(Int)= 0.00439609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.166940 -0.000000 -0.050436 2 8 0 0.013231 0.000000 0.931248 3 1 0 0.834788 0.000000 0.364492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.998081 0.000000 3 H 1.084262 0.998082 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 853.0873023 402.0217365 273.2508715 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9711656056 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.54D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001955 -0.000000 -0.004721 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4160901144 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.071334812 0.000000000 0.011292722 2 8 0.028878628 -0.000000000 -0.069719413 3 1 0.042456183 -0.000000000 0.058426690 ------------------------------------------------------------------- Cartesian Forces: Max 0.071334812 RMS 0.042330916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053095001 RMS 0.041829393 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 201 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 R3 A1 R1 0.48448 R2 -0.07282 0.31080 R3 -0.06346 -0.07280 0.48446 A1 -0.03279 -0.01800 -0.03278 0.16809 ITU= 0 Eigenvalues --- 0.28063 0.547931000.000001000.00000 RFO step: Lambda=-1.40410645D-05 EMin= 2.80630332D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00204183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88610 -0.02707 0.00000 0.00397 0.00397 1.89007 R2 2.04896 0.05310 0.00000 0.00431 0.00431 2.05327 R3 1.88610 -0.02707 0.00000 0.00397 0.00397 1.89007 A1 1.14842 0.05210 0.00000 0.00000 0.00000 1.14842 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.001146 0.000300 NO Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-7.163840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.167769 -0.000000 -0.051415 2 8 0 0.012782 0.000000 0.932333 3 1 0 0.836066 0.000000 0.364386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 1.000179 0.000000 3 H 1.086543 1.000180 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 849.5097682 400.3367339 272.1053869 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9523418799 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.57D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000595 0.000000 0.001435 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4160972494 A.U. after 7 cycles NFock= 7 Conv=0.70D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.070520934 -0.000000000 0.012945819 2 8 0.029809206 0.000000000 -0.071965959 3 1 0.040711728 0.000000000 0.059020140 ------------------------------------------------------------------- Cartesian Forces: Max 0.071965959 RMS 0.042621468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052449676 RMS 0.042154387 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 33 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.14D-06 DEPred=-7.16D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 8.4853D-01 2.1219D-02 Trust test= 9.96D-01 RLast= 7.07D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48604 R2 -0.07354 0.30952 R3 -0.06190 -0.07352 0.48602 A1 -0.03437 -0.01848 -0.03436 0.16880 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28113 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.81130183D-01 Quartic linear search produced a step of 0.00861. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89007 -0.02843 0.00003 0.00000 0.00003 1.89010 R2 2.05327 0.05234 0.00004 0.00000 0.00004 2.05331 R3 1.89007 -0.02843 0.00003 -0.00000 0.00003 1.89010 A1 1.14842 0.05245 0.00000 0.00000 0.00000 1.14843 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-8.811086D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0002 -DE/DX = -0.0284 ! ! R2 R(1,3) 1.0865 -DE/DX = 0.0523 ! ! R3 R(2,3) 1.0002 -DE/DX = -0.0284 ! ! A1 A(1,2,3) 65.7999 -DE/DX = 0.0524 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00232698 RMS(Int)= 0.00443831 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00443830 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00443830 Iteration 1 RMS(Cart)= 0.00142631 RMS(Int)= 0.00271072 Iteration 2 RMS(Cart)= 0.00087246 RMS(Int)= 0.00301470 Iteration 3 RMS(Cart)= 0.00053247 RMS(Int)= 0.00344520 Iteration 4 RMS(Cart)= 0.00032452 RMS(Int)= 0.00376874 Iteration 5 RMS(Cart)= 0.00019761 RMS(Int)= 0.00398268 Iteration 6 RMS(Cart)= 0.00012027 RMS(Int)= 0.00411812 Iteration 7 RMS(Cart)= 0.00007318 RMS(Int)= 0.00420227 Iteration 8 RMS(Cart)= 0.00004451 RMS(Int)= 0.00425405 Iteration 9 RMS(Cart)= 0.00002708 RMS(Int)= 0.00428576 Iteration 10 RMS(Cart)= 0.00001647 RMS(Int)= 0.00430513 Iteration 11 RMS(Cart)= 0.00001002 RMS(Int)= 0.00431693 Iteration 12 RMS(Cart)= 0.00000609 RMS(Int)= 0.00432412 Iteration 13 RMS(Cart)= 0.00000370 RMS(Int)= 0.00432850 Iteration 14 RMS(Cart)= 0.00000225 RMS(Int)= 0.00433116 Iteration 15 RMS(Cart)= 0.00000137 RMS(Int)= 0.00433278 Iteration 16 RMS(Cart)= 0.00000083 RMS(Int)= 0.00433377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.171266 -0.000000 -0.050773 2 8 0 0.014260 0.000000 0.928763 3 1 0 0.838085 0.000000 0.367313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.996951 0.000000 3 H 1.092514 0.996952 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 840.2491850 405.9199825 273.6979404 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9770910673 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.49D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001956 0.000000 -0.004722 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4176121456 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.069949755 -0.000000000 0.011421311 2 8 0.028563874 0.000000000 -0.068959485 3 1 0.041385881 0.000000000 0.057538174 ------------------------------------------------------------------- Cartesian Forces: Max 0.069949755 RMS 0.041657536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051990473 RMS 0.041186148 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 201 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 R3 A1 R1 0.48604 R2 -0.07354 0.30952 R3 -0.06190 -0.07352 0.48602 A1 -0.03437 -0.01848 -0.03436 0.16880 ITU= 0 Eigenvalues --- 0.28044 0.547931000.000001000.00000 RFO step: Lambda=-1.43639000D-05 EMin= 2.80440682D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00206587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88396 -0.02669 0.00000 0.00400 0.00400 1.88796 R2 2.06455 0.05199 0.00000 0.00438 0.00438 2.06894 R3 1.88397 -0.02669 0.00000 0.00400 0.00400 1.88797 A1 1.15977 0.05155 0.00000 0.00000 0.00000 1.15977 Item Value Threshold Converged? Maximum Force 0.001229 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.002452 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-7.309408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.172112 -0.000000 -0.051762 2 8 0 0.013809 -0.000000 0.929854 3 1 0 0.839383 0.000000 0.367212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.999068 0.000000 3 H 1.094834 0.999068 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 836.6917674 404.2022591 272.5395524 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9580736726 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.52D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000597 -0.000000 0.001442 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4176194266 A.U. after 7 cycles NFock= 7 Conv=0.69D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.069127808 -0.000000000 0.013095665 2 8 0.029507131 0.000000000 -0.071236616 3 1 0.039620676 0.000000000 0.058140951 ------------------------------------------------------------------- Cartesian Forces: Max 0.071236616 RMS 0.041959828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051919308 RMS 0.041523209 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 34 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.28D-06 DEPred=-7.31D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-03 DXNew= 8.4853D-01 2.1469D-02 Trust test= 9.96D-01 RLast= 7.16D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48752 R2 -0.07423 0.30831 R3 -0.06042 -0.07420 0.48750 A1 -0.03593 -0.01894 -0.03592 0.16951 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28089 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80894380D-01 Quartic linear search produced a step of 0.00743. Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88796 -0.02807 0.00003 0.00000 0.00003 1.88799 R2 2.06894 0.05123 0.00003 0.00000 0.00003 2.06897 R3 1.88797 -0.02807 0.00003 -0.00000 0.00003 1.88800 A1 1.15977 0.05192 0.00000 0.00000 0.00000 1.15977 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-7.786131D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9991 -DE/DX = -0.0281 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0512 ! ! R3 R(2,3) 0.9991 -DE/DX = -0.0281 ! ! A1 A(1,2,3) 66.4499 -DE/DX = 0.0519 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00233974 RMS(Int)= 0.00442427 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00442426 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00442426 Iteration 1 RMS(Cart)= 0.00142512 RMS(Int)= 0.00268507 Iteration 2 RMS(Cart)= 0.00086621 RMS(Int)= 0.00298717 Iteration 3 RMS(Cart)= 0.00052529 RMS(Int)= 0.00341175 Iteration 4 RMS(Cart)= 0.00031810 RMS(Int)= 0.00372842 Iteration 5 RMS(Cart)= 0.00019247 RMS(Int)= 0.00393634 Iteration 6 RMS(Cart)= 0.00011640 RMS(Int)= 0.00406707 Iteration 7 RMS(Cart)= 0.00007037 RMS(Int)= 0.00414774 Iteration 8 RMS(Cart)= 0.00004253 RMS(Int)= 0.00419706 Iteration 9 RMS(Cart)= 0.00002571 RMS(Int)= 0.00422707 Iteration 10 RMS(Cart)= 0.00001554 RMS(Int)= 0.00424527 Iteration 11 RMS(Cart)= 0.00000939 RMS(Int)= 0.00425630 Iteration 12 RMS(Cart)= 0.00000567 RMS(Int)= 0.00426297 Iteration 13 RMS(Cart)= 0.00000343 RMS(Int)= 0.00426701 Iteration 14 RMS(Cart)= 0.00000207 RMS(Int)= 0.00426945 Iteration 15 RMS(Cart)= 0.00000125 RMS(Int)= 0.00427092 Iteration 16 RMS(Cart)= 0.00000076 RMS(Int)= 0.00427181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.175579 0.000000 -0.051104 2 8 0 0.015289 -0.000000 0.926279 3 1 0 0.841369 0.000000 0.370128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.995846 0.000000 3 H 1.100736 0.995847 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 827.7437931 409.8749324 274.1324321 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9829009744 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.45D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001959 0.000000 -0.004728 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4191037823 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.068573766 -0.000000000 0.011530074 2 8 0.028237761 -0.000000000 -0.068172134 3 1 0.040336005 0.000000000 0.056642060 ------------------------------------------------------------------- Cartesian Forces: Max 0.068573766 RMS 0.040981610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050988917 RMS 0.040539956 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 201 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 R3 A1 R1 0.48752 R2 -0.07423 0.30831 R3 -0.06042 -0.07420 0.48750 A1 -0.03593 -0.01894 -0.03592 0.16951 ITU= 0 Eigenvalues --- 0.28020 0.547931000.000001000.00000 RFO step: Lambda=-1.47875553D-05 EMin= 2.80199026D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00209701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88188 -0.02630 0.00000 0.00405 0.00405 1.88592 R2 2.08009 0.05090 0.00000 0.00447 0.00447 2.08456 R3 1.88188 -0.02630 0.00000 0.00405 0.00405 1.88592 A1 1.17111 0.05099 0.00000 0.00000 0.00000 1.17111 Item Value Threshold Converged? Maximum Force 0.001254 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.002497 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-7.506954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.176445 0.000000 -0.052107 2 8 0 0.014834 -0.000000 0.927378 3 1 0 0.842690 0.000000 0.370032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.997987 0.000000 3 H 1.103103 0.997988 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 824.1943200 408.1181059 272.9572612 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9636259218 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.48D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000602 -0.000000 0.001454 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4191112605 A.U. after 7 cycles NFock= 7 Conv=0.68D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.067740600 -0.000000000 0.013231278 2 8 0.029196724 0.000000000 -0.070487165 3 1 0.038543876 0.000000000 0.057255887 ------------------------------------------------------------------- Cartesian Forces: Max 0.070487165 RMS 0.041296505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051378733 RMS 0.040890085 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 35 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.48D-06 DEPred=-7.51D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-03 DXNew= 8.4853D-01 2.1793D-02 Trust test= 9.96D-01 RLast= 7.26D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48895 R2 -0.07489 0.30714 R3 -0.05899 -0.07487 0.48893 A1 -0.03747 -0.01940 -0.03746 0.17025 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28062 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80623576D-01 Quartic linear search produced a step of 0.00630. Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88592 -0.02771 0.00003 0.00000 0.00003 1.88595 R2 2.08456 0.05013 0.00003 0.00000 0.00003 2.08459 R3 1.88592 -0.02771 0.00003 -0.00000 0.00003 1.88595 A1 1.17111 0.05138 0.00000 0.00000 0.00000 1.17112 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-6.868443D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.998 -DE/DX = -0.0277 ! ! R2 R(1,3) 1.1031 -DE/DX = 0.0501 ! ! R3 R(2,3) 0.998 -DE/DX = -0.0277 ! ! A1 A(1,2,3) 67.0999 -DE/DX = 0.0514 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00235253 RMS(Int)= 0.00441013 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00441011 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00441011 Iteration 1 RMS(Cart)= 0.00142382 RMS(Int)= 0.00265938 Iteration 2 RMS(Cart)= 0.00085988 RMS(Int)= 0.00295956 Iteration 3 RMS(Cart)= 0.00051810 RMS(Int)= 0.00337816 Iteration 4 RMS(Cart)= 0.00031172 RMS(Int)= 0.00368799 Iteration 5 RMS(Cart)= 0.00018740 RMS(Int)= 0.00388997 Iteration 6 RMS(Cart)= 0.00011260 RMS(Int)= 0.00401609 Iteration 7 RMS(Cart)= 0.00006763 RMS(Int)= 0.00409340 Iteration 8 RMS(Cart)= 0.00004062 RMS(Int)= 0.00414034 Iteration 9 RMS(Cart)= 0.00002439 RMS(Int)= 0.00416872 Iteration 10 RMS(Cart)= 0.00001465 RMS(Int)= 0.00418582 Iteration 11 RMS(Cart)= 0.00000879 RMS(Int)= 0.00419611 Iteration 12 RMS(Cart)= 0.00000528 RMS(Int)= 0.00420230 Iteration 13 RMS(Cart)= 0.00000317 RMS(Int)= 0.00420601 Iteration 14 RMS(Cart)= 0.00000190 RMS(Int)= 0.00420825 Iteration 15 RMS(Cart)= 0.00000114 RMS(Int)= 0.00420959 Iteration 16 RMS(Cart)= 0.00000069 RMS(Int)= 0.00421039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.179881 -0.000000 -0.051433 2 8 0 0.016317 -0.000000 0.923799 3 1 0 0.844643 0.000000 0.372938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.994772 0.000000 3 H 1.108937 0.994773 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 815.5464385 413.8814150 274.5500787 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9885234626 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.40D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001961 -0.000000 -0.004735 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4205653059 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.067203094 0.000000000 0.011626197 2 8 0.027904271 -0.000000000 -0.067366978 3 1 0.039298823 0.000000000 0.055740781 ------------------------------------------------------------------- Cartesian Forces: Max 0.067366978 RMS 0.040304142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050418470 RMS 0.039891947 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 201 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 R3 A1 R1 0.48895 R2 -0.07489 0.30714 R3 -0.05899 -0.07487 0.48893 A1 -0.03747 -0.01940 -0.03746 0.17025 ITU= 0 Eigenvalues --- 0.27992 0.547931000.000001000.00000 RFO step: Lambda=-1.51887610D-05 EMin= 2.79923295D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00212631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87985 -0.02591 0.00000 0.00409 0.00409 1.88394 R2 2.09559 0.04981 0.00000 0.00456 0.00456 2.10015 R3 1.87985 -0.02591 0.00000 0.00409 0.00409 1.88394 A1 1.18246 0.05042 0.00000 0.00000 0.00000 1.18246 Item Value Threshold Converged? Maximum Force 0.001276 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.002540 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-7.694722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.180766 0.000000 -0.052448 2 8 0 0.015858 -0.000000 0.924905 3 1 0 0.845987 0.000000 0.372846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.996936 0.000000 3 H 1.111350 0.996937 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 812.0082800 412.0865369 273.3592818 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9690093872 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.43D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000606 -0.000000 0.001464 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4205729719 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.066359146 -0.000000000 0.013352536 2 8 0.028877849 -0.000000000 -0.069717285 3 1 0.037481298 0.000000000 0.056364749 ------------------------------------------------------------------- Cartesian Forces: Max 0.069717285 RMS 0.040631254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050827578 RMS 0.040254733 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 36 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.67D-06 DEPred=-7.69D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.37D-03 DXNew= 8.4853D-01 2.2097D-02 Trust test= 9.96D-01 RLast= 7.37D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49032 R2 -0.07553 0.30601 R3 -0.05761 -0.07551 0.49032 A1 -0.03898 -0.01983 -0.03897 0.17099 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.28031 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.80311771D-01 Quartic linear search produced a step of 0.00537. Iteration 1 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88394 -0.02733 0.00002 0.00000 0.00002 1.88396 R2 2.10015 0.04903 0.00002 0.00000 0.00002 2.10017 R3 1.88394 -0.02733 0.00002 -0.00000 0.00002 1.88396 A1 1.18246 0.05083 0.00000 0.00000 0.00000 1.18246 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-6.049655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9969 -DE/DX = -0.0273 ! ! R2 R(1,3) 1.1113 -DE/DX = 0.049 ! ! R3 R(2,3) 0.9969 -DE/DX = -0.0273 ! ! A1 A(1,2,3) 67.7499 -DE/DX = 0.0508 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00236536 RMS(Int)= 0.00439588 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00439586 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00439586 Iteration 1 RMS(Cart)= 0.00142239 RMS(Int)= 0.00263365 Iteration 2 RMS(Cart)= 0.00085346 RMS(Int)= 0.00293184 Iteration 3 RMS(Cart)= 0.00051088 RMS(Int)= 0.00334444 Iteration 4 RMS(Cart)= 0.00030538 RMS(Int)= 0.00364748 Iteration 5 RMS(Cart)= 0.00018239 RMS(Int)= 0.00384360 Iteration 6 RMS(Cart)= 0.00010887 RMS(Int)= 0.00396521 Iteration 7 RMS(Cart)= 0.00006497 RMS(Int)= 0.00403924 Iteration 8 RMS(Cart)= 0.00003876 RMS(Int)= 0.00408390 Iteration 9 RMS(Cart)= 0.00002313 RMS(Int)= 0.00411071 Iteration 10 RMS(Cart)= 0.00001380 RMS(Int)= 0.00412676 Iteration 11 RMS(Cart)= 0.00000823 RMS(Int)= 0.00413636 Iteration 12 RMS(Cart)= 0.00000491 RMS(Int)= 0.00414209 Iteration 13 RMS(Cart)= 0.00000293 RMS(Int)= 0.00414551 Iteration 14 RMS(Cart)= 0.00000175 RMS(Int)= 0.00414755 Iteration 15 RMS(Cart)= 0.00000104 RMS(Int)= 0.00414877 Iteration 16 RMS(Cart)= 0.00000062 RMS(Int)= 0.00414950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.184172 0.000000 -0.051760 2 8 0 0.017343 -0.000000 0.921322 3 1 0 0.847908 0.000000 0.375741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.993728 0.000000 3 H 1.117115 0.993729 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 803.6481346 417.9415381 274.9515201 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9939672298 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001964 0.000000 -0.004740 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4219969257 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.065837556 -0.000000000 0.011709710 2 8 0.027563369 0.000000000 -0.066543939 3 1 0.038274187 0.000000000 0.054834229 ------------------------------------------------------------------- Cartesian Forces: Max 0.066543939 RMS 0.039624967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049837430 RMS 0.039241922 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 201 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 R3 A1 R1 0.49032 R2 -0.07553 0.30601 R3 -0.05761 -0.07551 0.49032 A1 -0.03898 -0.01983 -0.03897 0.17099 ITU= 0 Eigenvalues --- 0.27961 0.547931000.000001000.00000 RFO step: Lambda=-1.55671052D-05 EMin= 2.79607457D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00215385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87787 -0.02551 0.00000 0.00413 0.00413 1.88200 R2 2.11104 0.04873 0.00000 0.00464 0.00464 2.11569 R3 1.87788 -0.02551 0.00000 0.00413 0.00413 1.88201 A1 1.19380 0.04984 0.00000 0.00000 0.00000 1.19380 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.002581 0.001800 NO RMS Displacement 0.002154 0.001200 NO Predicted change in Energy=-7.872376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.185077 0.000000 -0.052787 2 8 0 0.016882 -0.000000 0.922435 3 1 0 0.849274 0.000000 0.375655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.995914 0.000000 3 H 1.119573 0.995914 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 800.1243555 416.1096145 273.7462078 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9742319639 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.39D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000610 -0.000000 0.001472 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4220047694 A.U. after 7 cycles NFock= 7 Conv=0.66D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.064983235 0.000000000 0.013459522 2 8 0.028550503 -0.000000000 -0.068926974 3 1 0.036432732 -0.000000000 0.055467451 ------------------------------------------------------------------- Cartesian Forces: Max 0.068926974 RMS 0.039963901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050265543 RMS 0.039616942 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 37 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-06 DEPred=-7.87D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-03 DXNew= 8.4853D-01 2.2383D-02 Trust test= 9.96D-01 RLast= 7.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49165 R2 -0.07615 0.30493 R3 -0.05628 -0.07613 0.49164 A1 -0.04046 -0.02026 -0.04046 0.17175 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27996 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79961042D-01 Quartic linear search produced a step of 0.00458. Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88200 -0.02695 0.00002 0.00000 0.00002 1.88202 R2 2.11569 0.04794 0.00002 0.00000 0.00002 2.11571 R3 1.88201 -0.02695 0.00002 -0.00000 0.00002 1.88202 A1 1.19380 0.05027 0.00000 0.00000 0.00000 1.19380 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-5.319929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9959 -DE/DX = -0.027 ! ! R2 R(1,3) 1.1196 -DE/DX = 0.0479 ! ! R3 R(2,3) 0.9959 -DE/DX = -0.027 ! ! A1 A(1,2,3) 68.3999 -DE/DX = 0.0503 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00237824 RMS(Int)= 0.00438152 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00438150 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00438150 Iteration 1 RMS(Cart)= 0.00142083 RMS(Int)= 0.00260788 Iteration 2 RMS(Cart)= 0.00084694 RMS(Int)= 0.00290404 Iteration 3 RMS(Cart)= 0.00050365 RMS(Int)= 0.00331060 Iteration 4 RMS(Cart)= 0.00029907 RMS(Int)= 0.00360687 Iteration 5 RMS(Cart)= 0.00017744 RMS(Int)= 0.00379723 Iteration 6 RMS(Cart)= 0.00010522 RMS(Int)= 0.00391443 Iteration 7 RMS(Cart)= 0.00006238 RMS(Int)= 0.00398529 Iteration 8 RMS(Cart)= 0.00003697 RMS(Int)= 0.00402774 Iteration 9 RMS(Cart)= 0.00002191 RMS(Int)= 0.00405305 Iteration 10 RMS(Cart)= 0.00001299 RMS(Int)= 0.00406811 Iteration 11 RMS(Cart)= 0.00000770 RMS(Int)= 0.00407705 Iteration 12 RMS(Cart)= 0.00000456 RMS(Int)= 0.00408235 Iteration 13 RMS(Cart)= 0.00000270 RMS(Int)= 0.00408549 Iteration 14 RMS(Cart)= 0.00000160 RMS(Int)= 0.00408736 Iteration 15 RMS(Cart)= 0.00000095 RMS(Int)= 0.00408846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.188452 0.000000 -0.052083 2 8 0 0.018367 -0.000000 0.918848 3 1 0 0.851163 0.000000 0.378539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.992714 0.000000 3 H 1.125271 0.992715 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 792.0410663 422.0569193 275.3372597 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9992388437 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.32D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001966 -0.000000 -0.004745 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4233987083 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.064477099 -0.000000000 0.011780741 2 8 0.027215129 -0.000000000 -0.065703198 3 1 0.037261970 0.000000000 0.053922457 ------------------------------------------------------------------- Cartesian Forces: Max 0.065703198 RMS 0.038944036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049245635 RMS 0.038589792 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 201 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 R3 A1 R1 0.49165 R2 -0.07615 0.30493 R3 -0.05628 -0.07613 0.49164 A1 -0.04046 -0.02026 -0.04046 0.17175 ITU= 0 Eigenvalues --- 0.27925 0.547931000.000001000.00000 RFO step: Lambda=-1.59200376D-05 EMin= 2.79253614D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00217950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87596 -0.02510 0.00000 0.00417 0.00417 1.88012 R2 2.12645 0.04766 0.00000 0.00472 0.00472 2.13118 R3 1.87596 -0.02510 0.00000 0.00417 0.00417 1.88012 A1 1.20515 0.04925 0.00000 0.00000 0.00000 1.20515 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.002619 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-8.092496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.189375 0.000000 -0.053121 2 8 0 0.017904 -0.000000 0.919966 3 1 0 0.852549 0.000000 0.378458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.994918 0.000000 3 H 1.127770 0.994919 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 788.5344282 420.1893033 274.1186620 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9793020857 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.35D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000613 0.000000 0.001479 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4234067723 A.U. after 7 cycles NFock= 7 Conv=0.65D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.063612843 0.000000000 0.013552206 2 8 0.028214657 -0.000000000 -0.068116158 3 1 0.035398186 -0.000000000 0.054563952 ------------------------------------------------------------------- Cartesian Forces: Max 0.068116158 RMS 0.039294317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049692367 RMS 0.038976545 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 38 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.06D-06 DEPred=-8.09D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.55D-03 DXNew= 8.4853D-01 2.2650D-02 Trust test= 9.96D-01 RLast= 7.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49294 R2 -0.07676 0.30387 R3 -0.05499 -0.07673 0.49294 A1 -0.04194 -0.02067 -0.04193 0.17252 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27957 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79573431D-01 Quartic linear search produced a step of 0.00737. Iteration 1 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88012 -0.02656 0.00003 0.00000 0.00003 1.88015 R2 2.13118 0.04686 0.00003 0.00000 0.00004 2.13121 R3 1.88012 -0.02656 0.00003 -0.00000 0.00003 1.88015 A1 1.20515 0.04969 0.00000 0.00000 0.00000 1.20515 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.887578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9949 -DE/DX = -0.0266 ! ! R2 R(1,3) 1.1278 -DE/DX = 0.0469 ! ! R3 R(2,3) 0.9949 -DE/DX = -0.0266 ! ! A1 A(1,2,3) 69.0499 -DE/DX = 0.0497 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00239129 RMS(Int)= 0.00436731 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00436729 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00436729 Iteration 1 RMS(Cart)= 0.00141919 RMS(Int)= 0.00258214 Iteration 2 RMS(Cart)= 0.00084036 RMS(Int)= 0.00287622 Iteration 3 RMS(Cart)= 0.00049641 RMS(Int)= 0.00327671 Iteration 4 RMS(Cart)= 0.00029281 RMS(Int)= 0.00356629 Iteration 5 RMS(Cart)= 0.00017257 RMS(Int)= 0.00375097 Iteration 6 RMS(Cart)= 0.00010165 RMS(Int)= 0.00386387 Iteration 7 RMS(Cart)= 0.00005986 RMS(Int)= 0.00393164 Iteration 8 RMS(Cart)= 0.00003525 RMS(Int)= 0.00397197 Iteration 9 RMS(Cart)= 0.00002075 RMS(Int)= 0.00399586 Iteration 10 RMS(Cart)= 0.00001222 RMS(Int)= 0.00400997 Iteration 11 RMS(Cart)= 0.00000719 RMS(Int)= 0.00401829 Iteration 12 RMS(Cart)= 0.00000423 RMS(Int)= 0.00402319 Iteration 13 RMS(Cart)= 0.00000249 RMS(Int)= 0.00402608 Iteration 14 RMS(Cart)= 0.00000147 RMS(Int)= 0.00402778 Iteration 15 RMS(Cart)= 0.00000086 RMS(Int)= 0.00402879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.192724 0.000000 -0.052407 2 8 0 0.019390 -0.000000 0.916379 3 1 0 0.854413 0.000000 0.381331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.991735 0.000000 3 H 1.133412 0.991735 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 780.7036862 426.2246285 275.7041446 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0042848711 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.28D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001966 -0.000000 -0.004745 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4247711735 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.063118654 0.000000000 0.011844908 2 8 0.026862623 -0.000000000 -0.064852169 3 1 0.036256031 -0.000000000 0.053007261 ------------------------------------------------------------------- Cartesian Forces: Max 0.064852169 RMS 0.038262166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048644205 RMS 0.037936476 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 201 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 R3 A1 R1 0.49294 R2 -0.07676 0.30387 R3 -0.05499 -0.07673 0.49294 A1 -0.04194 -0.02067 -0.04193 0.17252 ITU= 0 Eigenvalues --- 0.27886 0.547931000.000001000.00000 RFO step: Lambda=-1.61461111D-05 EMin= 2.78863390D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00219646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87411 -0.02469 0.00000 0.00418 0.00418 1.87829 R2 2.14184 0.04659 0.00000 0.00478 0.00478 2.14662 R3 1.87411 -0.02469 0.00000 0.00418 0.00418 1.87829 A1 1.21649 0.04864 0.00000 0.00000 0.00000 1.21649 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.002648 0.001800 NO RMS Displacement 0.002196 0.001200 NO Predicted change in Energy=-8.190742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.193661 0.000000 -0.053450 2 8 0 0.018927 -0.000000 0.917498 3 1 0 0.855814 0.000000 0.381256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.993949 0.000000 3 H 1.135943 0.993949 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 777.2282807 424.3281232 274.4771836 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9842266508 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.31D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000613 -0.000000 0.001480 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4247793363 A.U. after 7 cycles NFock= 7 Conv=0.64D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.062247667 0.000000000 0.013630744 2 8 0.027870334 -0.000000000 -0.067284893 3 1 0.034377332 -0.000000000 0.053654149 ------------------------------------------------------------------- Cartesian Forces: Max 0.067284893 RMS 0.038622317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049107755 RMS 0.038333326 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 39 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.16D-06 DEPred=-8.19D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 8.4853D-01 2.2826D-02 Trust test= 9.97D-01 RLast= 7.61D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49416 R2 -0.07734 0.30287 R3 -0.05377 -0.07731 0.49416 A1 -0.04337 -0.02107 -0.04337 0.17329 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27914 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.79144373D-01 Quartic linear search produced a step of 0.00646. Iteration 1 RMS(Cart)= 0.00001419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87829 -0.02617 0.00003 0.00000 0.00003 1.87832 R2 2.14662 0.04579 0.00003 0.00000 0.00003 2.14665 R3 1.87829 -0.02617 0.00003 -0.00000 0.00003 1.87832 A1 1.21649 0.04911 0.00000 0.00000 0.00000 1.21649 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.959786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9939 -DE/DX = -0.0262 ! ! R2 R(1,3) 1.1359 -DE/DX = 0.0458 ! ! R3 R(2,3) 0.9939 -DE/DX = -0.0262 ! ! A1 A(1,2,3) 69.6999 -DE/DX = 0.0491 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00240423 RMS(Int)= 0.00435269 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00435268 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00435268 Iteration 1 RMS(Cart)= 0.00141738 RMS(Int)= 0.00255628 Iteration 2 RMS(Cart)= 0.00083367 RMS(Int)= 0.00284822 Iteration 3 RMS(Cart)= 0.00048914 RMS(Int)= 0.00324261 Iteration 4 RMS(Cart)= 0.00028658 RMS(Int)= 0.00352551 Iteration 5 RMS(Cart)= 0.00016776 RMS(Int)= 0.00370459 Iteration 6 RMS(Cart)= 0.00009815 RMS(Int)= 0.00381328 Iteration 7 RMS(Cart)= 0.00005741 RMS(Int)= 0.00387808 Iteration 8 RMS(Cart)= 0.00003358 RMS(Int)= 0.00391636 Iteration 9 RMS(Cart)= 0.00001963 RMS(Int)= 0.00393888 Iteration 10 RMS(Cart)= 0.00001148 RMS(Int)= 0.00395209 Iteration 11 RMS(Cart)= 0.00000671 RMS(Int)= 0.00395983 Iteration 12 RMS(Cart)= 0.00000392 RMS(Int)= 0.00396436 Iteration 13 RMS(Cart)= 0.00000229 RMS(Int)= 0.00396701 Iteration 14 RMS(Cart)= 0.00000134 RMS(Int)= 0.00396856 Iteration 15 RMS(Cart)= 0.00000078 RMS(Int)= 0.00396947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.196981 0.000000 -0.052722 2 8 0 0.020414 -0.000000 0.913907 3 1 0 0.857646 0.000000 0.384118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.990774 0.000000 3 H 1.141520 0.990774 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 769.6533356 430.4595380 276.0612160 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0092513623 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.24D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001968 -0.000000 -0.004750 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4261142417 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.061768381 0.000000000 0.011889777 2 8 0.026498862 -0.000000000 -0.063973978 3 1 0.035269520 -0.000000000 0.052084200 ------------------------------------------------------------------- Cartesian Forces: Max 0.063973978 RMS 0.037576976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048029795 RMS 0.037279268 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 201 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 R3 A1 R1 0.49416 R2 -0.07734 0.30287 R3 -0.05377 -0.07731 0.49416 A1 -0.04337 -0.02107 -0.04337 0.17329 ITU= 0 Eigenvalues --- 0.27843 0.547931000.000001000.00000 RFO step: Lambda=-1.64703807D-05 EMin= 2.78432756D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00222011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87229 -0.02428 0.00000 0.00422 0.00422 1.87651 R2 2.15716 0.04553 0.00000 0.00486 0.00486 2.16202 R3 1.87229 -0.02428 0.00000 0.00422 0.00422 1.87651 A1 1.22784 0.04803 0.00000 0.00000 0.00000 1.22784 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.002684 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-8.339556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.197936 0.000000 -0.053775 2 8 0 0.019949 -0.000000 0.915030 3 1 0 0.859066 0.000000 0.384049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.993004 0.000000 3 H 1.144091 0.993005 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 766.1981594 428.5279031 274.8222382 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9890115577 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.27D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000615 -0.000000 0.001485 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4261225533 A.U. after 7 cycles NFock= 7 Conv=0.63D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.060887714 -0.000000000 0.013695249 2 8 0.027517618 0.000000000 -0.066433372 3 1 0.033370096 -0.000000000 0.052738123 ------------------------------------------------------------------- Cartesian Forces: Max 0.066433372 RMS 0.037947857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048511540 RMS 0.037687209 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 40 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.31D-06 DEPred=-8.34D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 8.4853D-01 2.3072D-02 Trust test= 9.97D-01 RLast= 7.69D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49534 R2 -0.07790 0.30190 R3 -0.05259 -0.07787 0.49534 A1 -0.04479 -0.02146 -0.04479 0.17408 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27869 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.78690024D-01 Quartic linear search produced a step of 0.00558. Iteration 1 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87651 -0.02577 0.00002 0.00000 0.00002 1.87653 R2 2.16202 0.04472 0.00003 0.00000 0.00003 2.16205 R3 1.87651 -0.02577 0.00002 -0.00000 0.00002 1.87653 A1 1.22784 0.04851 0.00000 0.00000 0.00000 1.22784 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-6.129731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.993 -DE/DX = -0.0258 ! ! R2 R(1,3) 1.1441 -DE/DX = 0.0447 ! ! R3 R(2,3) 0.993 -DE/DX = -0.0258 ! ! A1 A(1,2,3) 70.3499 -DE/DX = 0.0485 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00241722 RMS(Int)= 0.00433796 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00433795 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00433795 Iteration 1 RMS(Cart)= 0.00141545 RMS(Int)= 0.00253039 Iteration 2 RMS(Cart)= 0.00082689 RMS(Int)= 0.00282013 Iteration 3 RMS(Cart)= 0.00048186 RMS(Int)= 0.00320839 Iteration 4 RMS(Cart)= 0.00028039 RMS(Int)= 0.00348467 Iteration 5 RMS(Cart)= 0.00016301 RMS(Int)= 0.00365824 Iteration 6 RMS(Cart)= 0.00009473 RMS(Int)= 0.00376282 Iteration 7 RMS(Cart)= 0.00005503 RMS(Int)= 0.00382472 Iteration 8 RMS(Cart)= 0.00003196 RMS(Int)= 0.00386104 Iteration 9 RMS(Cart)= 0.00001856 RMS(Int)= 0.00388225 Iteration 10 RMS(Cart)= 0.00001078 RMS(Int)= 0.00389461 Iteration 11 RMS(Cart)= 0.00000626 RMS(Int)= 0.00390180 Iteration 12 RMS(Cart)= 0.00000364 RMS(Int)= 0.00390598 Iteration 13 RMS(Cart)= 0.00000211 RMS(Int)= 0.00390841 Iteration 14 RMS(Cart)= 0.00000123 RMS(Int)= 0.00390982 Iteration 15 RMS(Cart)= 0.00000071 RMS(Int)= 0.00391064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.201226 0.000000 -0.053033 2 8 0 0.021438 -0.000000 0.911436 3 1 0 0.860868 0.000000 0.386900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.989838 0.000000 3 H 1.149602 0.989838 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 758.8690995 434.7569235 276.4044924 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0140715116 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.20D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001969 0.000000 -0.004755 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4274281457 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.060423071 -0.000000000 0.011921966 2 8 0.026127585 0.000000000 -0.063077647 3 1 0.034295486 0.000000000 0.051155681 ------------------------------------------------------------------- Cartesian Forces: Max 0.063077647 RMS 0.036889633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047403900 RMS 0.036619453 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 201 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 R3 A1 R1 0.49534 R2 -0.07790 0.30190 R3 -0.05259 -0.07787 0.49534 A1 -0.04479 -0.02146 -0.04479 0.17408 ITU= 0 Eigenvalues --- 0.27798 0.547931000.000001000.00000 RFO step: Lambda=-1.67736704D-05 EMin= 2.77977534D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00224229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87052 -0.02386 0.00000 0.00424 0.00424 1.87477 R2 2.17243 0.04448 0.00000 0.00493 0.00493 2.17736 R3 1.87052 -0.02386 0.00000 0.00424 0.00424 1.87477 A1 1.23918 0.04740 0.00000 0.00000 0.00000 1.23918 Item Value Threshold Converged? Maximum Force 0.001370 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.002718 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-8.479235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.202198 0.000000 -0.054095 2 8 0 0.020971 -0.000000 0.912562 3 1 0 0.862306 0.000000 0.386837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.992084 0.000000 3 H 1.152211 0.992084 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 755.4362353 432.7909705 275.1544316 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9936649408 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.23D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000617 -0.000000 0.001490 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4274365972 A.U. after 7 cycles NFock= 7 Conv=0.62D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.059533044 0.000000000 0.013745638 2 8 0.027156465 -0.000000000 -0.065561490 3 1 0.032376578 0.000000000 0.051815852 ------------------------------------------------------------------- Cartesian Forces: Max 0.065561490 RMS 0.037270831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047903492 RMS 0.037038049 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 41 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.45D-06 DEPred=-8.48D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 8.4853D-01 2.3303D-02 Trust test= 9.97D-01 RLast= 7.77D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49647 R2 -0.07844 0.30097 R3 -0.05145 -0.07841 0.49647 A1 -0.04619 -0.02185 -0.04618 0.17487 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27820 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.78204818D-01 Quartic linear search produced a step of 0.00485. Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87477 -0.02536 0.00002 0.00000 0.00002 1.87479 R2 2.17736 0.04366 0.00002 0.00000 0.00002 2.17739 R3 1.87477 -0.02536 0.00002 -0.00000 0.00002 1.87479 A1 1.23918 0.04790 0.00000 0.00000 0.00000 1.23918 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-5.389676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9921 -DE/DX = -0.0254 ! ! R2 R(1,3) 1.1522 -DE/DX = 0.0437 ! ! R3 R(2,3) 0.9921 -DE/DX = -0.0254 ! ! A1 A(1,2,3) 70.9999 -DE/DX = 0.0479 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00243024 RMS(Int)= 0.00432312 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00432310 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00432310 Iteration 1 RMS(Cart)= 0.00141339 RMS(Int)= 0.00250446 Iteration 2 RMS(Cart)= 0.00082002 RMS(Int)= 0.00279195 Iteration 3 RMS(Cart)= 0.00047456 RMS(Int)= 0.00317406 Iteration 4 RMS(Cart)= 0.00027424 RMS(Int)= 0.00344376 Iteration 5 RMS(Cart)= 0.00015834 RMS(Int)= 0.00361191 Iteration 6 RMS(Cart)= 0.00009138 RMS(Int)= 0.00371249 Iteration 7 RMS(Cart)= 0.00005272 RMS(Int)= 0.00377158 Iteration 8 RMS(Cart)= 0.00003041 RMS(Int)= 0.00380601 Iteration 9 RMS(Cart)= 0.00001754 RMS(Int)= 0.00382598 Iteration 10 RMS(Cart)= 0.00001012 RMS(Int)= 0.00383753 Iteration 11 RMS(Cart)= 0.00000583 RMS(Int)= 0.00384421 Iteration 12 RMS(Cart)= 0.00000336 RMS(Int)= 0.00384806 Iteration 13 RMS(Cart)= 0.00000194 RMS(Int)= 0.00385028 Iteration 14 RMS(Cart)= 0.00000112 RMS(Int)= 0.00385156 Iteration 15 RMS(Cart)= 0.00000065 RMS(Int)= 0.00385230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.205460 0.000000 -0.053339 2 8 0 0.022461 -0.000000 0.908964 3 1 0 0.864078 0.000000 0.389678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.988926 0.000000 3 H 1.157659 0.988927 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 748.3432530 439.1189817 276.7344658 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0187516323 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.17D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001971 0.000000 -0.004759 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4287130538 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.059082743 0.000000000 0.011941528 2 8 0.025748836 0.000000000 -0.062163279 3 1 0.033333907 -0.000000000 0.050221751 ------------------------------------------------------------------- Cartesian Forces: Max 0.062163279 RMS 0.036200092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046766374 RMS 0.035956954 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 201 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 R3 A1 R1 0.49647 R2 -0.07844 0.30097 R3 -0.05145 -0.07841 0.49647 A1 -0.04619 -0.02185 -0.04618 0.17487 ITU= 0 Eigenvalues --- 0.27749 0.547931000.000001000.00000 RFO step: Lambda=-1.70560498D-05 EMin= 2.77492138D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00226306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86880 -0.02343 0.00000 0.00427 0.00427 1.87307 R2 2.18766 0.04344 0.00000 0.00500 0.00500 2.19266 R3 1.86880 -0.02343 0.00000 0.00427 0.00427 1.87307 A1 1.25053 0.04677 0.00000 0.00000 0.00000 1.25053 Item Value Threshold Converged? Maximum Force 0.001387 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.002751 0.001800 NO RMS Displacement 0.002263 0.001200 NO Predicted change in Energy=-8.609694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.206448 0.000000 -0.054409 2 8 0 0.021994 -0.000000 0.910093 3 1 0 0.865533 0.000000 0.389620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.991186 0.000000 3 H 1.160304 0.991186 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 744.9345620 437.1194739 275.4742118 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9981923730 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.19D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000618 -0.000000 0.001492 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4287216360 A.U. after 7 cycles NFock= 7 Conv=0.61D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.058183658 0.000000000 0.013782022 2 8 0.026786958 -0.000000000 -0.064669435 3 1 0.031396699 -0.000000000 0.050887412 ------------------------------------------------------------------- Cartesian Forces: Max 0.064669435 RMS 0.036591196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047283453 RMS 0.036385773 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 42 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.58D-06 DEPred=-8.61D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 8.4853D-01 2.3518D-02 Trust test= 9.97D-01 RLast= 7.84D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49756 R2 -0.07896 0.30006 R3 -0.05037 -0.07893 0.49756 A1 -0.04756 -0.02222 -0.04755 0.17568 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27769 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.77690454D-01 Quartic linear search produced a step of 0.00422. Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87307 -0.02494 0.00002 0.00000 0.00002 1.87309 R2 2.19266 0.04261 0.00002 0.00000 0.00002 2.19268 R3 1.87307 -0.02494 0.00002 -0.00000 0.00002 1.87309 A1 1.25053 0.04728 0.00000 0.00000 0.00000 1.25053 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.730731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9912 -DE/DX = -0.0249 ! ! R2 R(1,3) 1.1603 -DE/DX = 0.0426 ! ! R3 R(2,3) 0.9912 -DE/DX = -0.0249 ! ! A1 A(1,2,3) 71.6499 -DE/DX = 0.0473 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00244331 RMS(Int)= 0.00430816 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00430814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00430814 Iteration 1 RMS(Cart)= 0.00141120 RMS(Int)= 0.00247849 Iteration 2 RMS(Cart)= 0.00081307 RMS(Int)= 0.00276369 Iteration 3 RMS(Cart)= 0.00046726 RMS(Int)= 0.00313962 Iteration 4 RMS(Cart)= 0.00026813 RMS(Int)= 0.00340279 Iteration 5 RMS(Cart)= 0.00015373 RMS(Int)= 0.00356562 Iteration 6 RMS(Cart)= 0.00008810 RMS(Int)= 0.00366229 Iteration 7 RMS(Cart)= 0.00005047 RMS(Int)= 0.00371867 Iteration 8 RMS(Cart)= 0.00002891 RMS(Int)= 0.00375129 Iteration 9 RMS(Cart)= 0.00001656 RMS(Int)= 0.00377007 Iteration 10 RMS(Cart)= 0.00000948 RMS(Int)= 0.00378085 Iteration 11 RMS(Cart)= 0.00000543 RMS(Int)= 0.00378704 Iteration 12 RMS(Cart)= 0.00000311 RMS(Int)= 0.00379059 Iteration 13 RMS(Cart)= 0.00000178 RMS(Int)= 0.00379262 Iteration 14 RMS(Cart)= 0.00000102 RMS(Int)= 0.00379379 Iteration 15 RMS(Cart)= 0.00000058 RMS(Int)= 0.00379446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.209681 0.000000 -0.053639 2 8 0 0.023485 -0.000000 0.906492 3 1 0 0.867275 0.000000 0.392450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.988038 0.000000 3 H 1.165689 0.988039 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 738.0684085 443.5479934 277.0516396 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0232982382 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.13D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001973 -0.000000 -0.004762 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4299691289 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.057747473 -0.000000000 0.011948470 2 8 0.025362644 0.000000000 -0.061230935 3 1 0.032384829 0.000000000 0.049282465 ------------------------------------------------------------------- Cartesian Forces: Max 0.061230935 RMS 0.035508319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046117079 RMS 0.035291702 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 201 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 R3 A1 R1 0.49756 R2 -0.07896 0.30006 R3 -0.05037 -0.07893 0.49756 A1 -0.04756 -0.02222 -0.04755 0.17568 ITU= 0 Eigenvalues --- 0.27698 0.547931000.000001000.00000 RFO step: Lambda=-1.73182190D-05 EMin= 2.76978226D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00228250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86712 -0.02299 0.00000 0.00429 0.00429 1.87141 R2 2.20283 0.04240 0.00000 0.00507 0.00507 2.20790 R3 1.86712 -0.02299 0.00000 0.00429 0.00429 1.87142 A1 1.26187 0.04612 0.00000 0.00000 0.00000 1.26187 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.002283 0.001200 NO Predicted change in Energy=-8.731169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.210686 0.000000 -0.054717 2 8 0 0.023017 -0.000000 0.907622 3 1 0 0.868747 0.000000 0.392398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.990310 0.000000 3 H 1.168370 0.990310 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 734.6855311 441.5156370 275.7820338 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0025995598 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.16D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000619 0.000000 0.001494 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4299778329 A.U. after 7 cycles NFock= 7 Conv=0.61D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.056839609 0.000000000 0.013804474 2 8 0.026409163 -0.000000000 -0.063757364 3 1 0.030430446 0.000000000 0.049952890 ------------------------------------------------------------------- Cartesian Forces: Max 0.063757364 RMS 0.035908918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046651278 RMS 0.035730314 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 43 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.70D-06 DEPred=-8.73D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.91D-03 DXNew= 8.4853D-01 2.3720D-02 Trust test= 9.97D-01 RLast= 7.91D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49860 R2 -0.07946 0.29919 R3 -0.04933 -0.07944 0.49860 A1 -0.04891 -0.02259 -0.04890 0.17649 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27715 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.77148665D-01 Quartic linear search produced a step of 0.00369. Iteration 1 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87141 -0.02452 0.00002 -0.00000 0.00002 1.87143 R2 2.20790 0.04157 0.00002 0.00000 0.00002 2.20792 R3 1.87142 -0.02452 0.00002 -0.00000 0.00002 1.87143 A1 1.26187 0.04665 0.00000 0.00000 0.00000 1.26187 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-4.144948D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9903 -DE/DX = -0.0245 ! ! R2 R(1,3) 1.1684 -DE/DX = 0.0416 ! ! R3 R(2,3) 0.9903 -DE/DX = -0.0245 ! ! A1 A(1,2,3) 72.2999 -DE/DX = 0.0467 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00245642 RMS(Int)= 0.00429308 Iteration 2 RMS(Cart)= 0.00000768 RMS(Int)= 0.00429306 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00429306 Iteration 1 RMS(Cart)= 0.00140888 RMS(Int)= 0.00245250 Iteration 2 RMS(Cart)= 0.00080603 RMS(Int)= 0.00273535 Iteration 3 RMS(Cart)= 0.00045995 RMS(Int)= 0.00310508 Iteration 4 RMS(Cart)= 0.00026207 RMS(Int)= 0.00336178 Iteration 5 RMS(Cart)= 0.00014920 RMS(Int)= 0.00351937 Iteration 6 RMS(Cart)= 0.00008490 RMS(Int)= 0.00361223 Iteration 7 RMS(Cart)= 0.00004830 RMS(Int)= 0.00366599 Iteration 8 RMS(Cart)= 0.00002747 RMS(Int)= 0.00369686 Iteration 9 RMS(Cart)= 0.00001562 RMS(Int)= 0.00371451 Iteration 10 RMS(Cart)= 0.00000888 RMS(Int)= 0.00372458 Iteration 11 RMS(Cart)= 0.00000505 RMS(Int)= 0.00373031 Iteration 12 RMS(Cart)= 0.00000287 RMS(Int)= 0.00373358 Iteration 13 RMS(Cart)= 0.00000163 RMS(Int)= 0.00373543 Iteration 14 RMS(Cart)= 0.00000093 RMS(Int)= 0.00373649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.213890 0.000000 -0.053934 2 8 0 0.024510 -0.000000 0.904020 3 1 0 0.870460 0.000000 0.395218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.987173 0.000000 3 H 1.173692 0.987173 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 728.0380025 448.0456561 277.3563446 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0277150927 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001974 0.000000 -0.004765 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4311964193 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.056417397 0.000000000 0.011942982 2 8 0.024969183 -0.000000000 -0.060281036 3 1 0.031448214 0.000000000 0.048338054 ------------------------------------------------------------------- Cartesian Forces: Max 0.060281036 RMS 0.034814395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045456014 RMS 0.034623749 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 201 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 R3 A1 R1 0.49860 R2 -0.07946 0.29919 R3 -0.04933 -0.07944 0.49860 A1 -0.04891 -0.02259 -0.04890 0.17649 ITU= 0 Eigenvalues --- 0.27644 0.547931000.000001000.00000 RFO step: Lambda=-1.75575685D-05 EMin= 2.76437565D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00230046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86549 -0.02256 0.00000 0.00431 0.00431 1.86980 R2 2.21796 0.04137 0.00000 0.00513 0.00513 2.22308 R3 1.86549 -0.02256 0.00000 0.00431 0.00431 1.86980 A1 1.27322 0.04546 0.00000 0.00000 0.00000 1.27322 Item Value Threshold Converged? Maximum Force 0.001418 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-8.890395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.214910 0.000000 -0.055019 2 8 0 0.024042 -0.000000 0.905150 3 1 0 0.871947 0.000000 0.395172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.989455 0.000000 3 H 1.176406 0.989455 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 724.6824340 445.9815622 276.0783667 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0068924807 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.12D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000619 -0.000000 0.001495 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4312052829 A.U. after 7 cycles NFock= 7 Conv=0.60D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.055501086 -0.000000000 0.013812994 2 8 0.026023136 0.000000000 -0.062825410 3 1 0.029477950 0.000000000 0.049012417 ------------------------------------------------------------------- Cartesian Forces: Max 0.062825410 RMS 0.035224000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046006857 RMS 0.035071641 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 44 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.86D-06 DEPred=-8.89D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-03 DXNew= 8.4853D-01 2.3907D-02 Trust test= 9.97D-01 RLast= 7.97D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49961 R2 -0.07996 0.29834 R3 -0.04831 -0.07993 0.49961 A1 -0.05024 -0.02295 -0.05023 0.17730 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27658 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.76581022D-01 Quartic linear search produced a step of 0.00603. Iteration 1 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86980 -0.02409 0.00003 -0.00000 0.00003 1.86983 R2 2.22308 0.04053 0.00003 0.00000 0.00003 2.22312 R3 1.86980 -0.02409 0.00003 -0.00000 0.00003 1.86983 A1 1.27322 0.04601 0.00000 0.00000 0.00000 1.27322 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-6.377865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9895 -DE/DX = -0.0241 ! ! R2 R(1,3) 1.1764 -DE/DX = 0.0405 ! ! R3 R(2,3) 0.9895 -DE/DX = -0.0241 ! ! A1 A(1,2,3) 72.9499 -DE/DX = 0.046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00246969 RMS(Int)= 0.00427811 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00427810 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00427810 Iteration 1 RMS(Cart)= 0.00140644 RMS(Int)= 0.00242652 Iteration 2 RMS(Cart)= 0.00079892 RMS(Int)= 0.00270697 Iteration 3 RMS(Cart)= 0.00045264 RMS(Int)= 0.00307050 Iteration 4 RMS(Cart)= 0.00025607 RMS(Int)= 0.00332080 Iteration 5 RMS(Cart)= 0.00014474 RMS(Int)= 0.00347326 Iteration 6 RMS(Cart)= 0.00008177 RMS(Int)= 0.00356240 Iteration 7 RMS(Cart)= 0.00004619 RMS(Int)= 0.00361364 Iteration 8 RMS(Cart)= 0.00002608 RMS(Int)= 0.00364284 Iteration 9 RMS(Cart)= 0.00001473 RMS(Int)= 0.00365941 Iteration 10 RMS(Cart)= 0.00000832 RMS(Int)= 0.00366879 Iteration 11 RMS(Cart)= 0.00000470 RMS(Int)= 0.00367410 Iteration 12 RMS(Cart)= 0.00000265 RMS(Int)= 0.00367710 Iteration 13 RMS(Cart)= 0.00000150 RMS(Int)= 0.00367879 Iteration 14 RMS(Cart)= 0.00000085 RMS(Int)= 0.00367975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.218090 0.000000 -0.054226 2 8 0 0.025533 -0.000000 0.901548 3 1 0 0.873635 0.000000 0.397981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.986335 0.000000 3 H 1.181674 0.986335 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 718.2348331 452.6099214 277.6458707 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0319563712 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.06D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001973 -0.000000 -0.004764 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4323953614 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.055090059 -0.000000000 0.011929826 2 8 0.024571103 -0.000000000 -0.059319976 3 1 0.030518956 0.000000000 0.047390150 ------------------------------------------------------------------- Cartesian Forces: Max 0.059319976 RMS 0.034119182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044784389 RMS 0.033954039 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 201 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 R3 A1 R1 0.49961 R2 -0.07996 0.29834 R3 -0.04831 -0.07993 0.49961 A1 -0.05024 -0.02295 -0.05023 0.17730 ITU= 0 Eigenvalues --- 0.27587 0.547931000.000001000.00000 RFO step: Lambda=-1.76854260D-05 EMin= 2.75871345D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00231119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86390 -0.02212 0.00000 0.00432 0.00432 1.86822 R2 2.23304 0.04034 0.00000 0.00518 0.00518 2.23822 R3 1.86390 -0.02212 0.00000 0.00432 0.00432 1.86822 A1 1.28456 0.04478 0.00000 0.00000 0.00000 1.28456 Item Value Threshold Converged? Maximum Force 0.001428 0.000450 NO RMS Force 0.001275 0.000300 NO Maximum Displacement 0.002832 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-8.941554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.219121 0.000000 -0.055314 2 8 0 0.025067 -0.000000 0.902675 3 1 0 0.875134 0.000000 0.397941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.988621 0.000000 3 H 1.184413 0.988621 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 714.9168220 450.5199001 276.3635718 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0110752910 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000618 -0.000000 0.001491 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4324042769 A.U. after 7 cycles NFock= 7 Conv=0.59D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.054167986 -0.000000000 0.013807784 2 8 0.025628991 0.000000000 -0.061873848 3 1 0.028538995 -0.000000000 0.048066064 ------------------------------------------------------------------- Cartesian Forces: Max 0.061873848 RMS 0.034536397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045350052 RMS 0.034409685 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 45 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.92D-06 DEPred=-8.94D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-03 DXNew= 8.4853D-01 2.4019D-02 Trust test= 9.97D-01 RLast= 8.01D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50057 R2 -0.08043 0.29753 R3 -0.04736 -0.08040 0.50056 A1 -0.05154 -0.02331 -0.05154 0.17812 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27598 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.75983569D-01 Quartic linear search produced a step of 0.00536. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86822 -0.02366 0.00002 -0.00000 0.00002 1.86825 R2 2.23822 0.03950 0.00003 0.00000 0.00003 2.23824 R3 1.86822 -0.02366 0.00002 0.00000 0.00002 1.86825 A1 1.28456 0.04535 0.00000 0.00000 0.00000 1.28456 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-5.607807D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9886 -DE/DX = -0.0237 ! ! R2 R(1,3) 1.1844 -DE/DX = 0.0395 ! ! R3 R(2,3) 0.9886 -DE/DX = -0.0237 ! ! A1 A(1,2,3) 73.5999 -DE/DX = 0.0454 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00248287 RMS(Int)= 0.00426276 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00426274 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00426274 Iteration 1 RMS(Cart)= 0.00140385 RMS(Int)= 0.00240045 Iteration 2 RMS(Cart)= 0.00079172 RMS(Int)= 0.00267846 Iteration 3 RMS(Cart)= 0.00044532 RMS(Int)= 0.00303576 Iteration 4 RMS(Cart)= 0.00025010 RMS(Int)= 0.00327970 Iteration 5 RMS(Cart)= 0.00014035 RMS(Int)= 0.00342711 Iteration 6 RMS(Cart)= 0.00007872 RMS(Int)= 0.00351264 Iteration 7 RMS(Cart)= 0.00004414 RMS(Int)= 0.00356143 Iteration 8 RMS(Cart)= 0.00002475 RMS(Int)= 0.00358903 Iteration 9 RMS(Cart)= 0.00001387 RMS(Int)= 0.00360458 Iteration 10 RMS(Cart)= 0.00000778 RMS(Int)= 0.00361331 Iteration 11 RMS(Cart)= 0.00000436 RMS(Int)= 0.00361822 Iteration 12 RMS(Cart)= 0.00000244 RMS(Int)= 0.00362097 Iteration 13 RMS(Cart)= 0.00000137 RMS(Int)= 0.00362252 Iteration 14 RMS(Cart)= 0.00000077 RMS(Int)= 0.00362338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.222273 0.000000 -0.054508 2 8 0 0.026559 -0.000000 0.899072 3 1 0 0.876793 0.000000 0.400740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.985511 0.000000 3 H 1.189620 0.985511 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 708.6718553 457.2543596 277.9277893 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0361436750 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.03D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001975 0.000000 -0.004767 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4335658832 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.053770896 -0.000000000 0.011898489 2 8 0.024162564 0.000000000 -0.058333656 3 1 0.029608331 0.000000000 0.046435167 ------------------------------------------------------------------- Cartesian Forces: Max 0.058333656 RMS 0.033420563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044099037 RMS 0.033280178 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 201 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 R3 A1 R1 0.50057 R2 -0.08043 0.29753 R3 -0.04736 -0.08040 0.50056 A1 -0.05154 -0.02331 -0.05154 0.17812 ITU= 0 Eigenvalues --- 0.27528 0.547931000.000001000.00000 RFO step: Lambda=-1.79012875D-05 EMin= 2.75276100D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86235 -0.02167 0.00000 0.00434 0.00434 1.86668 R2 2.24806 0.03932 0.00000 0.00524 0.00524 2.25329 R3 1.86235 -0.02167 0.00000 0.00434 0.00434 1.86668 A1 1.29591 0.04410 0.00000 0.00000 0.00000 1.29591 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.002860 0.001800 NO RMS Displacement 0.002328 0.001200 NO Predicted change in Energy=-9.038013D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.223320 0.000000 -0.055602 2 8 0 0.026093 -0.000000 0.900198 3 1 0 0.878306 0.000000 0.400706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.987806 0.000000 3 H 1.192391 0.987806 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 705.3823271 455.1326773 276.6379977 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0151520519 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.06D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000617 -0.000000 0.001490 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4335748953 A.U. after 7 cycles NFock= 7 Conv=0.58D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.052840496 -0.000000000 0.013788970 2 8 0.025226870 0.000000000 -0.060903024 3 1 0.027613626 -0.000000000 0.047114054 ------------------------------------------------------------------- Cartesian Forces: Max 0.060903024 RMS 0.033846177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044680831 RMS 0.033744480 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 46 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.01D-06 DEPred=-9.04D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.06D-03 DXNew= 8.4853D-01 2.4191D-02 Trust test= 9.97D-01 RLast= 8.06D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50148 R2 -0.08088 0.29675 R3 -0.04645 -0.08086 0.50147 A1 -0.05282 -0.02366 -0.05281 0.17895 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27537 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.75369586D-01 Quartic linear search produced a step of 0.00471. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86668 -0.02322 0.00002 -0.00000 0.00002 1.86670 R2 2.25329 0.03847 0.00002 0.00000 0.00003 2.25332 R3 1.86668 -0.02322 0.00002 0.00000 0.00002 1.86670 A1 1.29591 0.04468 0.00000 0.00000 0.00000 1.29591 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.920901D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9878 -DE/DX = -0.0232 ! ! R2 R(1,3) 1.1924 -DE/DX = 0.0385 ! ! R3 R(2,3) 0.9878 -DE/DX = -0.0232 ! ! A1 A(1,2,3) 74.2499 -DE/DX = 0.0447 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00249608 RMS(Int)= 0.00424729 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00424727 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00424727 Iteration 1 RMS(Cart)= 0.00140112 RMS(Int)= 0.00237436 Iteration 2 RMS(Cart)= 0.00078442 RMS(Int)= 0.00264987 Iteration 3 RMS(Cart)= 0.00043799 RMS(Int)= 0.00300093 Iteration 4 RMS(Cart)= 0.00024419 RMS(Int)= 0.00323858 Iteration 5 RMS(Cart)= 0.00013602 RMS(Int)= 0.00338103 Iteration 6 RMS(Cart)= 0.00007574 RMS(Int)= 0.00346304 Iteration 7 RMS(Cart)= 0.00004216 RMS(Int)= 0.00350947 Iteration 8 RMS(Cart)= 0.00002346 RMS(Int)= 0.00353554 Iteration 9 RMS(Cart)= 0.00001306 RMS(Int)= 0.00355011 Iteration 10 RMS(Cart)= 0.00000727 RMS(Int)= 0.00355824 Iteration 11 RMS(Cart)= 0.00000404 RMS(Int)= 0.00356278 Iteration 12 RMS(Cart)= 0.00000225 RMS(Int)= 0.00356530 Iteration 13 RMS(Cart)= 0.00000125 RMS(Int)= 0.00356670 Iteration 14 RMS(Cart)= 0.00000070 RMS(Int)= 0.00356749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.226444 0.000000 -0.054783 2 8 0 0.027586 -0.000000 0.896593 3 1 0 0.879937 0.000000 0.403494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.984707 0.000000 3 H 1.197538 0.984707 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 699.3324297 461.9751571 278.1986553 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0402193249 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.00D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001976 0.000000 -0.004770 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4347081879 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.052457298 -0.000000000 0.011854678 2 8 0.023746839 0.000000000 -0.057329978 3 1 0.028710459 -0.000000000 0.045475300 ------------------------------------------------------------------- Cartesian Forces: Max 0.057329978 RMS 0.032719742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043401576 RMS 0.032603471 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 201 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 R3 A1 R1 0.50148 R2 -0.08088 0.29675 R3 -0.04645 -0.08086 0.50147 A1 -0.05282 -0.02366 -0.05281 0.17895 ITU= 0 Eigenvalues --- 0.27466 0.547931000.000001000.00000 RFO step: Lambda=-1.80988349D-05 EMin= 2.74664821D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00234317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86083 -0.02122 0.00000 0.00435 0.00435 1.86518 R2 2.26302 0.03831 0.00000 0.00529 0.00529 2.26831 R3 1.86083 -0.02122 0.00000 0.00435 0.00435 1.86518 A1 1.30725 0.04340 0.00000 0.00000 0.00000 1.30725 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.002886 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-9.126507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.227505 0.000000 -0.055882 2 8 0 0.027120 -0.000000 0.897718 3 1 0 0.881464 0.000000 0.403467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.987009 0.000000 3 H 1.200339 0.987009 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 696.0724931 459.8223994 276.9021007 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0191285726 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.02D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000617 -0.000000 0.001489 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4347172889 A.U. after 7 cycles NFock= 7 Conv=0.58D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.051518821 -0.000000000 0.013756524 2 8 0.024816814 -0.000000000 -0.059913039 3 1 0.026702006 0.000000000 0.046156515 ------------------------------------------------------------------- Cartesian Forces: Max 0.059913039 RMS 0.033153345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043999098 RMS 0.033076002 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 47 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.10D-06 DEPred=-9.13D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.12D-03 DXNew= 8.4853D-01 2.4351D-02 Trust test= 9.97D-01 RLast= 8.12D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50235 R2 -0.08132 0.29599 R3 -0.04558 -0.08130 0.50235 A1 -0.05408 -0.02401 -0.05407 0.17978 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27473 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.74734219D-01 Quartic linear search produced a step of 0.00417. Iteration 1 RMS(Cart)= 0.00000977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86518 -0.02277 0.00002 -0.00000 0.00002 1.86520 R2 2.26831 0.03745 0.00002 0.00000 0.00002 2.26833 R3 1.86518 -0.02277 0.00002 0.00000 0.00002 1.86520 A1 1.30725 0.04400 0.00000 0.00000 0.00000 1.30725 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.310210D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.987 -DE/DX = -0.0228 ! ! R2 R(1,3) 1.2003 -DE/DX = 0.0375 ! ! R3 R(2,3) 0.987 -DE/DX = -0.0228 ! ! A1 A(1,2,3) 74.8999 -DE/DX = 0.044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00250933 RMS(Int)= 0.00423169 Iteration 2 RMS(Cart)= 0.00000796 RMS(Int)= 0.00423167 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00423167 Iteration 1 RMS(Cart)= 0.00139826 RMS(Int)= 0.00234824 Iteration 2 RMS(Cart)= 0.00077705 RMS(Int)= 0.00262121 Iteration 3 RMS(Cart)= 0.00043066 RMS(Int)= 0.00296602 Iteration 4 RMS(Cart)= 0.00023833 RMS(Int)= 0.00319744 Iteration 5 RMS(Cart)= 0.00013178 RMS(Int)= 0.00333503 Iteration 6 RMS(Cart)= 0.00007283 RMS(Int)= 0.00341362 Iteration 7 RMS(Cart)= 0.00004024 RMS(Int)= 0.00345777 Iteration 8 RMS(Cart)= 0.00002223 RMS(Int)= 0.00348237 Iteration 9 RMS(Cart)= 0.00001228 RMS(Int)= 0.00349602 Iteration 10 RMS(Cart)= 0.00000678 RMS(Int)= 0.00350358 Iteration 11 RMS(Cart)= 0.00000375 RMS(Int)= 0.00350776 Iteration 12 RMS(Cart)= 0.00000207 RMS(Int)= 0.00351007 Iteration 13 RMS(Cart)= 0.00000114 RMS(Int)= 0.00351135 Iteration 14 RMS(Cart)= 0.00000063 RMS(Int)= 0.00351206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.230602 0.000000 -0.055052 2 8 0 0.028614 -0.000000 0.894111 3 1 0 0.883066 0.000000 0.406244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.983922 0.000000 3 H 1.205425 0.983922 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 690.2101772 466.7747285 278.4588342 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0441876714 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.97D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001977 0.000000 -0.004772 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4358224249 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.051149422 -0.000000000 0.011798480 2 8 0.023324036 -0.000000000 -0.056309210 3 1 0.027825386 0.000000000 0.044510729 ------------------------------------------------------------------- Cartesian Forces: Max 0.056309210 RMS 0.032016771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042691982 RMS 0.031923941 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 201 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 R3 A1 R1 0.50235 R2 -0.08132 0.29599 R3 -0.04558 -0.08130 0.50235 A1 -0.05408 -0.02401 -0.05407 0.17978 ITU= 0 Eigenvalues --- 0.27403 0.547931000.000001000.00000 RFO step: Lambda=-1.82784219D-05 EMin= 2.74032640D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00235748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85934 -0.02076 0.00000 0.00436 0.00436 1.86371 R2 2.27792 0.03731 0.00000 0.00535 0.00535 2.28327 R3 1.85934 -0.02076 0.00000 0.00436 0.00436 1.86371 A1 1.31859 0.04269 0.00000 0.00000 0.00000 1.31860 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-9.207105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.231676 0.000000 -0.056155 2 8 0 0.028149 -0.000000 0.895235 3 1 0 0.884606 0.000000 0.406224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.986231 0.000000 3 H 1.208255 0.986231 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 686.9807894 464.5914328 277.1562070 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0230085575 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.99D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000616 -0.000000 0.001487 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4358316070 A.U. after 7 cycles NFock= 7 Conv=0.57D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.050203103 -0.000000000 0.013710588 2 8 0.024398966 0.000000000 -0.058904242 3 1 0.025804137 0.000000000 0.045193654 ------------------------------------------------------------------- Cartesian Forces: Max 0.058904242 RMS 0.032457957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043304826 RMS 0.032404281 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 48 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.18D-06 DEPred=-9.21D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-03 DXNew= 8.4853D-01 2.4500D-02 Trust test= 9.97D-01 RLast= 8.17D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50319 R2 -0.08174 0.29526 R3 -0.04474 -0.08172 0.50318 A1 -0.05531 -0.02435 -0.05530 0.18061 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27408 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.74078674D-01 Quartic linear search produced a step of 0.00370. Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86371 -0.02232 0.00002 -0.00000 0.00002 1.86372 R2 2.28327 0.03644 0.00002 0.00000 0.00002 2.28329 R3 1.86371 -0.02232 0.00002 0.00000 0.00002 1.86372 A1 1.31860 0.04330 0.00000 0.00000 0.00000 1.31860 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.768105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9862 -DE/DX = -0.0223 ! ! R2 R(1,3) 1.2083 -DE/DX = 0.0364 ! ! R3 R(2,3) 0.9862 -DE/DX = -0.0223 ! ! A1 A(1,2,3) 75.55 -DE/DX = 0.0433 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00252262 RMS(Int)= 0.00421597 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00421595 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00421595 Iteration 1 RMS(Cart)= 0.00139525 RMS(Int)= 0.00232210 Iteration 2 RMS(Cart)= 0.00076960 RMS(Int)= 0.00259247 Iteration 3 RMS(Cart)= 0.00042334 RMS(Int)= 0.00293104 Iteration 4 RMS(Cart)= 0.00023252 RMS(Int)= 0.00315629 Iteration 5 RMS(Cart)= 0.00012760 RMS(Int)= 0.00328911 Iteration 6 RMS(Cart)= 0.00006999 RMS(Int)= 0.00336439 Iteration 7 RMS(Cart)= 0.00003839 RMS(Int)= 0.00340634 Iteration 8 RMS(Cart)= 0.00002105 RMS(Int)= 0.00342953 Iteration 9 RMS(Cart)= 0.00001154 RMS(Int)= 0.00344231 Iteration 10 RMS(Cart)= 0.00000633 RMS(Int)= 0.00344933 Iteration 11 RMS(Cart)= 0.00000347 RMS(Int)= 0.00345318 Iteration 12 RMS(Cart)= 0.00000190 RMS(Int)= 0.00345530 Iteration 13 RMS(Cart)= 0.00000104 RMS(Int)= 0.00345646 Iteration 14 RMS(Cart)= 0.00000057 RMS(Int)= 0.00345709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.234746 0.000000 -0.055313 2 8 0 0.029643 -0.000000 0.891626 3 1 0 0.886182 0.000000 0.408990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.983155 0.000000 3 H 1.213283 0.983155 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 681.2989831 471.6555765 278.7086984 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0480532002 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.94D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 -0.000000 -0.004774 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4369087424 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.049847461 -0.000000000 0.011729959 2 8 0.022894254 0.000000000 -0.055271595 3 1 0.026953206 -0.000000000 0.043541637 ------------------------------------------------------------------- Cartesian Forces: Max 0.055271595 RMS 0.031311707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041970238 RMS 0.031241619 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 201 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 R3 A1 R1 0.50319 R2 -0.08174 0.29526 R3 -0.04474 -0.08172 0.50318 A1 -0.05531 -0.02435 -0.05530 0.18061 ITU= 0 Eigenvalues --- 0.27338 0.547931000.000001000.00000 RFO step: Lambda=-1.84407129D-05 EMin= 2.73380735D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00237075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85789 -0.02030 0.00000 0.00438 0.00438 1.86227 R2 2.29277 0.03631 0.00000 0.00540 0.00540 2.29817 R3 1.85789 -0.02030 0.00000 0.00438 0.00438 1.86227 A1 1.32994 0.04197 0.00000 0.00000 0.00000 1.32994 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.002934 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-9.280039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.235834 0.000000 -0.056421 2 8 0 0.029179 -0.000000 0.892748 3 1 0 0.887734 0.000000 0.408976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.985471 0.000000 3 H 1.216141 0.985471 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 678.1009693 469.4422382 277.4006544 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0267959242 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.96D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000615 -0.000000 0.001484 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4369179978 A.U. after 7 cycles NFock= 7 Conv=0.57D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.048893524 -0.000000000 0.013651272 2 8 0.023973456 0.000000000 -0.057876953 3 1 0.024920068 0.000000000 0.044225681 ------------------------------------------------------------------- Cartesian Forces: Max 0.057876953 RMS 0.031760078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042597995 RMS 0.031729351 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 49 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.26D-06 DEPred=-9.28D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 8.4853D-01 2.4638D-02 Trust test= 9.97D-01 RLast= 8.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50398 R2 -0.08215 0.29456 R3 -0.04395 -0.08213 0.50397 A1 -0.05652 -0.02469 -0.05652 0.18145 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27340 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.73404156D-01 Quartic linear search produced a step of 0.00330. Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86227 -0.02187 0.00001 -0.00000 0.00001 1.86228 R2 2.29817 0.03544 0.00002 0.00000 0.00002 2.29819 R3 1.86227 -0.02187 0.00001 0.00000 0.00001 1.86228 A1 1.32994 0.04260 0.00000 0.00000 0.00000 1.32994 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.287752D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9855 -DE/DX = -0.0219 ! ! R2 R(1,3) 1.2161 -DE/DX = 0.0354 ! ! R3 R(2,3) 0.9855 -DE/DX = -0.0219 ! ! A1 A(1,2,3) 76.2 -DE/DX = 0.0426 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00253594 RMS(Int)= 0.00420012 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00420010 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00420010 Iteration 1 RMS(Cart)= 0.00139211 RMS(Int)= 0.00229594 Iteration 2 RMS(Cart)= 0.00076207 RMS(Int)= 0.00256368 Iteration 3 RMS(Cart)= 0.00041602 RMS(Int)= 0.00289599 Iteration 4 RMS(Cart)= 0.00022677 RMS(Int)= 0.00311513 Iteration 5 RMS(Cart)= 0.00012350 RMS(Int)= 0.00324330 Iteration 6 RMS(Cart)= 0.00006723 RMS(Int)= 0.00331534 Iteration 7 RMS(Cart)= 0.00003659 RMS(Int)= 0.00335518 Iteration 8 RMS(Cart)= 0.00001991 RMS(Int)= 0.00337703 Iteration 9 RMS(Cart)= 0.00001083 RMS(Int)= 0.00338898 Iteration 10 RMS(Cart)= 0.00000590 RMS(Int)= 0.00339549 Iteration 11 RMS(Cart)= 0.00000321 RMS(Int)= 0.00339904 Iteration 12 RMS(Cart)= 0.00000175 RMS(Int)= 0.00340097 Iteration 13 RMS(Cart)= 0.00000095 RMS(Int)= 0.00340202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.238877 0.000000 -0.055566 2 8 0 0.030674 -0.000000 0.889138 3 1 0 0.889282 0.000000 0.411732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.982407 0.000000 3 H 1.221110 0.982407 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 672.5934257 476.6195822 278.9484590 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0518178065 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.91D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 0.000000 -0.004775 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4379671930 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.048551648 0.000000000 0.011649370 2 8 0.022457747 0.000000000 -0.054217746 3 1 0.026093901 -0.000000000 0.042568376 ------------------------------------------------------------------- Cartesian Forces: Max 0.054217746 RMS 0.030604725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041236472 RMS 0.030556653 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 201 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 R3 A1 R1 0.50398 R2 -0.08215 0.29456 R3 -0.04395 -0.08213 0.50397 A1 -0.05652 -0.02469 -0.05652 0.18145 ITU= 0 Eigenvalues --- 0.27271 0.547931000.000001000.00000 RFO step: Lambda=-1.85828778D-05 EMin= 2.72710350D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85648 -0.01983 0.00000 0.00438 0.00438 1.86086 R2 2.30756 0.03532 0.00000 0.00545 0.00545 2.31301 R3 1.85648 -0.01983 0.00000 0.00438 0.00438 1.86086 A1 1.34128 0.04124 0.00000 0.00000 0.00000 1.34128 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.002956 0.001800 NO RMS Displacement 0.002383 0.001200 NO Predicted change in Energy=-9.387680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.239977 0.000000 -0.056678 2 8 0 0.030211 -0.000000 0.890257 3 1 0 0.890846 0.000000 0.411724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.984727 0.000000 3 H 1.223994 0.984727 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 669.4275582 474.3771734 277.6358097 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0304950906 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.94D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000613 -0.000000 0.001480 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4379765565 A.U. after 7 cycles NFock= 7 Conv=0.56D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.047590382 0.000000000 0.013578614 2 8 0.023540398 0.000000000 -0.056831451 3 1 0.024049984 -0.000000000 0.043252837 ------------------------------------------------------------------- Cartesian Forces: Max 0.056831451 RMS 0.031059794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041878610 RMS 0.031051272 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 50 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.36D-06 DEPred=-9.39D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 8.4853D-01 2.4763D-02 Trust test= 9.97D-01 RLast= 8.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50475 R2 -0.08255 0.29386 R3 -0.04318 -0.08253 0.50474 A1 -0.05772 -0.02502 -0.05771 0.18229 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27271 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.72711782D-01 Quartic linear search produced a step of 0.00537. Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86086 -0.02141 0.00002 -0.00000 0.00002 1.86089 R2 2.31301 0.03444 0.00003 0.00000 0.00003 2.31304 R3 1.86086 -0.02141 0.00002 0.00000 0.00002 1.86089 A1 1.34128 0.04188 0.00000 0.00000 0.00000 1.34128 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-5.263106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9847 -DE/DX = -0.0214 ! ! R2 R(1,3) 1.224 -DE/DX = 0.0344 ! ! R3 R(2,3) 0.9847 -DE/DX = -0.0214 ! ! A1 A(1,2,3) 76.8499 -DE/DX = 0.0419 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00254943 RMS(Int)= 0.00418437 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00418435 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00418435 Iteration 1 RMS(Cart)= 0.00138884 RMS(Int)= 0.00226979 Iteration 2 RMS(Cart)= 0.00075448 RMS(Int)= 0.00253485 Iteration 3 RMS(Cart)= 0.00040872 RMS(Int)= 0.00286092 Iteration 4 RMS(Cart)= 0.00022108 RMS(Int)= 0.00307404 Iteration 5 RMS(Cart)= 0.00011948 RMS(Int)= 0.00319764 Iteration 6 RMS(Cart)= 0.00006455 RMS(Int)= 0.00326655 Iteration 7 RMS(Cart)= 0.00003486 RMS(Int)= 0.00330435 Iteration 8 RMS(Cart)= 0.00001882 RMS(Int)= 0.00332493 Iteration 9 RMS(Cart)= 0.00001016 RMS(Int)= 0.00333609 Iteration 10 RMS(Cart)= 0.00000549 RMS(Int)= 0.00334212 Iteration 11 RMS(Cart)= 0.00000296 RMS(Int)= 0.00334539 Iteration 12 RMS(Cart)= 0.00000160 RMS(Int)= 0.00334715 Iteration 13 RMS(Cart)= 0.00000086 RMS(Int)= 0.00334810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.242997 0.000000 -0.055815 2 8 0 0.031705 -0.000000 0.886648 3 1 0 0.892371 0.000000 0.414470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.981681 0.000000 3 H 1.228913 0.981681 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 664.0794222 481.6654623 279.1756928 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0554406568 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001977 -0.000000 -0.004773 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4389981684 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.047259877 0.000000000 0.011560931 2 8 0.022016872 -0.000000000 -0.053153367 3 1 0.025243006 0.000000000 0.041592436 ------------------------------------------------------------------- Cartesian Forces: Max 0.053153367 RMS 0.029896700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040491972 RMS 0.029869995 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 201 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 R3 A1 R1 0.50475 R2 -0.08255 0.29386 R3 -0.04318 -0.08253 0.50474 A1 -0.05772 -0.02502 -0.05771 0.18229 ITU= 0 Eigenvalues --- 0.27202 0.547931000.000001000.00000 RFO step: Lambda=-1.86255515D-05 EMin= 2.72022248D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85511 -0.01937 0.00000 0.00438 0.00438 1.85949 R2 2.32231 0.03434 0.00000 0.00548 0.00548 2.32779 R3 1.85511 -0.01937 0.00000 0.00438 0.00438 1.85949 A1 1.35263 0.04049 0.00000 0.00000 0.00000 1.35263 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.002969 0.001800 NO RMS Displacement 0.002389 0.001200 NO Predicted change in Energy=-9.397704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.244107 0.000000 -0.056927 2 8 0 0.031244 -0.000000 0.887762 3 1 0 0.893942 0.000000 0.414468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.983999 0.000000 3 H 1.231815 0.983999 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 660.9535641 479.3991671 277.8619101 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0341083696 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.91D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000610 -0.000000 0.001473 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4390075428 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.046293682 0.000000000 0.013492864 2 8 0.023099970 -0.000000000 -0.055768170 3 1 0.023193712 -0.000000000 0.042275305 ------------------------------------------------------------------- Cartesian Forces: Max 0.055768170 RMS 0.030357151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041146656 RMS 0.030370068 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 51 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.37D-06 DEPred=-9.40D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-03 DXNew= 8.4853D-01 2.4822D-02 Trust test= 9.98D-01 RLast= 8.27D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50547 R2 -0.08293 0.29321 R3 -0.04247 -0.08291 0.50545 A1 -0.05888 -0.02535 -0.05887 0.18313 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27200 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.71997156D-01 Quartic linear search produced a step of 0.00484. Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85949 -0.02094 0.00002 -0.00000 0.00002 1.85951 R2 2.32779 0.03346 0.00003 0.00000 0.00003 2.32782 R3 1.85949 -0.02094 0.00002 0.00000 0.00002 1.85951 A1 1.35263 0.04115 0.00000 0.00000 0.00000 1.35263 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-4.609069D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.984 -DE/DX = -0.0209 ! ! R2 R(1,3) 1.2318 -DE/DX = 0.0335 ! ! R3 R(2,3) 0.984 -DE/DX = -0.0209 ! ! A1 A(1,2,3) 77.4999 -DE/DX = 0.0411 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00256281 RMS(Int)= 0.00416823 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00416821 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00416821 Iteration 1 RMS(Cart)= 0.00138541 RMS(Int)= 0.00224359 Iteration 2 RMS(Cart)= 0.00074680 RMS(Int)= 0.00250593 Iteration 3 RMS(Cart)= 0.00040142 RMS(Int)= 0.00282574 Iteration 4 RMS(Cart)= 0.00021544 RMS(Int)= 0.00303291 Iteration 5 RMS(Cart)= 0.00011553 RMS(Int)= 0.00315203 Iteration 6 RMS(Cart)= 0.00006193 RMS(Int)= 0.00321790 Iteration 7 RMS(Cart)= 0.00003319 RMS(Int)= 0.00325375 Iteration 8 RMS(Cart)= 0.00001778 RMS(Int)= 0.00327310 Iteration 9 RMS(Cart)= 0.00000953 RMS(Int)= 0.00328352 Iteration 10 RMS(Cart)= 0.00000510 RMS(Int)= 0.00328911 Iteration 11 RMS(Cart)= 0.00000273 RMS(Int)= 0.00329210 Iteration 12 RMS(Cart)= 0.00000147 RMS(Int)= 0.00329371 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00329457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.247100 0.000000 -0.056052 2 8 0 0.032739 -0.000000 0.884152 3 1 0 0.895440 -0.000000 0.417203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.980965 0.000000 3 H 1.236677 0.980965 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 655.7674187 486.8062354 279.3970150 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0590275703 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.86D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 0.000000 -0.004775 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4400016182 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.045977159 0.000000000 0.011455408 2 8 0.021566568 -0.000000000 -0.052066240 3 1 0.024410591 0.000000000 0.040610832 ------------------------------------------------------------------- Cartesian Forces: Max 0.052066240 RMS 0.029185712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039733696 RMS 0.029179475 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 201 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 R3 A1 R1 0.50547 R2 -0.08293 0.29321 R3 -0.04247 -0.08291 0.50545 A1 -0.05888 -0.02535 -0.05887 0.18313 ITU= 0 Eigenvalues --- 0.27131 0.547931000.000001000.00000 RFO step: Lambda=-1.87495073D-05 EMin= 2.71312498D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00239960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85376 -0.01889 0.00000 0.00439 0.00439 1.85814 R2 2.33698 0.03336 0.00000 0.00553 0.00553 2.34251 R3 1.85376 -0.01889 0.00000 0.00439 0.00439 1.85814 A1 1.36397 0.03973 0.00000 0.00000 0.00000 1.36397 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.002400 0.001200 NO Predicted change in Energy=-9.449547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.248223 0.000000 -0.057167 2 8 0 0.032280 -0.000000 0.885262 3 1 0 0.897022 -0.000000 0.417209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.983287 0.000000 3 H 1.239604 0.983287 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 652.6737999 484.5105492 278.0792239 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0376386258 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000608 0.000000 0.001468 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4400110447 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.045003701 -0.000000000 0.013394185 2 8 0.022652369 -0.000000000 -0.054687580 3 1 0.022351332 0.000000000 0.041293396 ------------------------------------------------------------------- Cartesian Forces: Max 0.054687580 RMS 0.029652291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040402216 RMS 0.029685856 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 52 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.43D-06 DEPred=-9.45D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-03 DXNew= 8.4853D-01 2.4937D-02 Trust test= 9.98D-01 RLast= 8.31D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50615 R2 -0.08330 0.29257 R3 -0.04179 -0.08328 0.50613 A1 -0.06002 -0.02568 -0.06001 0.18397 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27127 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.71273034D-01 Quartic linear search produced a step of 0.00431. Iteration 1 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85814 -0.02047 0.00002 -0.00000 0.00002 1.85816 R2 2.34251 0.03248 0.00002 0.00000 0.00002 2.34254 R3 1.85814 -0.02047 0.00002 0.00000 0.00002 1.85816 A1 1.36397 0.04040 0.00000 0.00000 0.00000 1.36397 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-4.027602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9833 -DE/DX = -0.0205 ! ! R2 R(1,3) 1.2396 -DE/DX = 0.0325 ! ! R3 R(2,3) 0.9833 -DE/DX = -0.0205 ! ! A1 A(1,2,3) 78.1499 -DE/DX = 0.0404 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00257623 RMS(Int)= 0.00415197 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00415195 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00415195 Iteration 1 RMS(Cart)= 0.00138184 RMS(Int)= 0.00221737 Iteration 2 RMS(Cart)= 0.00073904 RMS(Int)= 0.00247695 Iteration 3 RMS(Cart)= 0.00039413 RMS(Int)= 0.00279051 Iteration 4 RMS(Cart)= 0.00020987 RMS(Int)= 0.00299179 Iteration 5 RMS(Cart)= 0.00011166 RMS(Int)= 0.00310654 Iteration 6 RMS(Cart)= 0.00005938 RMS(Int)= 0.00316947 Iteration 7 RMS(Cart)= 0.00003157 RMS(Int)= 0.00320343 Iteration 8 RMS(Cart)= 0.00001678 RMS(Int)= 0.00322163 Iteration 9 RMS(Cart)= 0.00000892 RMS(Int)= 0.00323133 Iteration 10 RMS(Cart)= 0.00000474 RMS(Int)= 0.00323651 Iteration 11 RMS(Cart)= 0.00000252 RMS(Int)= 0.00323926 Iteration 12 RMS(Cart)= 0.00000134 RMS(Int)= 0.00324072 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00324150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.251190 0.000000 -0.056281 2 8 0 0.033775 -0.000000 0.881651 3 1 0 0.898494 -0.000000 0.419933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.980266 0.000000 3 H 1.244408 0.980266 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 647.6438287 492.0388060 279.6093285 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0625268208 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.83D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 -0.000000 -0.004776 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4409777390 A.U. after 7 cycles NFock= 7 Conv=0.99D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.044701228 0.000000000 0.011337926 2 8 0.021109798 -0.000000000 -0.050963509 3 1 0.023591430 0.000000000 0.039625583 ------------------------------------------------------------------- Cartesian Forces: Max 0.050963509 RMS 0.028472976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038963372 RMS 0.028486403 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 201 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 R3 A1 R1 0.50615 R2 -0.08330 0.29257 R3 -0.04179 -0.08328 0.50613 A1 -0.06002 -0.02568 -0.06001 0.18397 ITU= 0 Eigenvalues --- 0.27059 0.547931000.000001000.00000 RFO step: Lambda=-1.88578938D-05 EMin= 2.70593592D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00240972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85243 -0.01842 0.00000 0.00439 0.00439 1.85683 R2 2.35159 0.03240 0.00000 0.00558 0.00558 2.35717 R3 1.85243 -0.01842 0.00000 0.00439 0.00439 1.85683 A1 1.37532 0.03896 0.00000 0.00000 0.00000 1.37532 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.003009 0.001800 NO RMS Displacement 0.002410 0.001200 NO Predicted change in Energy=-9.494685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.252324 0.000000 -0.057399 2 8 0 0.033317 -0.000000 0.882757 3 1 0 0.900086 -0.000000 0.419945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.982590 0.000000 3 H 1.247359 0.982590 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 644.5829884 489.7141469 278.2881120 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0410902429 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.86D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000606 0.000000 0.001463 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4409872112 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.043720729 0.000000000 0.013282590 2 8 0.022197689 -0.000000000 -0.053589912 3 1 0.021523040 0.000000000 0.040307322 ------------------------------------------------------------------- Cartesian Forces: Max 0.053589912 RMS 0.028945287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039645294 RMS 0.028998682 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 53 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.47D-06 DEPred=-9.49D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-03 DXNew= 8.4853D-01 2.5043D-02 Trust test= 9.98D-01 RLast= 8.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50680 R2 -0.08366 0.29196 R3 -0.04114 -0.08364 0.50678 A1 -0.06114 -0.02601 -0.06113 0.18481 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.27053 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.70534381D-01 Quartic linear search produced a step of 0.00387. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85683 -0.01999 0.00002 -0.00000 0.00002 1.85684 R2 2.35717 0.03150 0.00002 0.00000 0.00002 2.35719 R3 1.85683 -0.01999 0.00002 0.00000 0.00002 1.85684 A1 1.37532 0.03965 0.00000 0.00000 0.00000 1.37532 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-3.512406D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9826 -DE/DX = -0.02 ! ! R2 R(1,3) 1.2474 -DE/DX = 0.0315 ! ! R3 R(2,3) 0.9826 -DE/DX = -0.02 ! ! A1 A(1,2,3) 78.7999 -DE/DX = 0.0396 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00258968 RMS(Int)= 0.00413559 Iteration 2 RMS(Cart)= 0.00000837 RMS(Int)= 0.00413556 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00413556 Iteration 1 RMS(Cart)= 0.00137812 RMS(Int)= 0.00219115 Iteration 2 RMS(Cart)= 0.00073121 RMS(Int)= 0.00244791 Iteration 3 RMS(Cart)= 0.00038685 RMS(Int)= 0.00275524 Iteration 4 RMS(Cart)= 0.00020435 RMS(Int)= 0.00295072 Iteration 5 RMS(Cart)= 0.00010786 RMS(Int)= 0.00306119 Iteration 6 RMS(Cart)= 0.00005691 RMS(Int)= 0.00312127 Iteration 7 RMS(Cart)= 0.00003002 RMS(Int)= 0.00315342 Iteration 8 RMS(Cart)= 0.00001583 RMS(Int)= 0.00317050 Iteration 9 RMS(Cart)= 0.00000835 RMS(Int)= 0.00317955 Iteration 10 RMS(Cart)= 0.00000440 RMS(Int)= 0.00318433 Iteration 11 RMS(Cart)= 0.00000232 RMS(Int)= 0.00318685 Iteration 12 RMS(Cart)= 0.00000122 RMS(Int)= 0.00318818 Iteration 13 RMS(Cart)= 0.00000065 RMS(Int)= 0.00318888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.255265 0.000000 -0.056502 2 8 0 0.034813 -0.000000 0.879146 3 1 0 0.901531 -0.000000 0.422659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.979582 0.000000 3 H 1.252108 0.979582 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 639.7034001 497.3659250 279.8129070 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0659413943 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.81D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001979 -0.000000 -0.004777 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4419266807 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.043432310 0.000000000 0.011208625 2 8 0.020646721 -0.000000000 -0.049845566 3 1 0.022785590 0.000000000 0.038636941 ------------------------------------------------------------------- Cartesian Forces: Max 0.049845566 RMS 0.027758608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038181071 RMS 0.027790871 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 201 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 R3 A1 R1 0.50680 R2 -0.08366 0.29196 R3 -0.04114 -0.08364 0.50678 A1 -0.06114 -0.02601 -0.06113 0.18481 ITU= 0 Eigenvalues --- 0.26986 0.547931000.000001000.00000 RFO step: Lambda=-1.89511416D-05 EMin= 2.69860486D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00241895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85114 -0.01794 0.00000 0.00440 0.00440 1.85554 R2 2.36614 0.03144 0.00000 0.00562 0.00562 2.37176 R3 1.85114 -0.01794 0.00000 0.00440 0.00440 1.85554 A1 1.38666 0.03818 0.00000 0.00000 0.00000 1.38666 Item Value Threshold Converged? Maximum Force 0.001516 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.003027 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-9.533233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.256411 0.000000 -0.057621 2 8 0 0.034357 -0.000000 0.880248 3 1 0 0.903133 -0.000000 0.422677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.981908 0.000000 3 H 1.255081 0.981908 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 636.6757699 495.0126634 278.4888131 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0444656380 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.84D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000604 -0.000000 0.001457 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4419361920 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.042444978 0.000000000 0.013158269 2 8 0.021736124 0.000000000 -0.052475632 3 1 0.020708854 -0.000000000 0.039317363 ------------------------------------------------------------------- Cartesian Forces: Max 0.052475632 RMS 0.028236263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038875966 RMS 0.028308648 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 54 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.51D-06 DEPred=-9.53D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 8.4853D-01 2.5138D-02 Trust test= 9.98D-01 RLast= 8.38D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50741 R2 -0.08400 0.29137 R3 -0.04053 -0.08398 0.50739 A1 -0.06224 -0.02633 -0.06223 0.18565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26978 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.69782103D-01 Quartic linear search produced a step of 0.00349. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85554 -0.01952 0.00002 -0.00000 0.00002 1.85555 R2 2.37176 0.03054 0.00002 0.00000 0.00002 2.37178 R3 1.85554 -0.01952 0.00002 -0.00000 0.00002 1.85555 A1 1.38666 0.03888 0.00000 0.00000 0.00000 1.38666 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-3.056693D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9819 -DE/DX = -0.0195 ! ! R2 R(1,3) 1.2551 -DE/DX = 0.0305 ! ! R3 R(2,3) 0.9819 -DE/DX = -0.0195 ! ! A1 A(1,2,3) 79.45 -DE/DX = 0.0389 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00260316 RMS(Int)= 0.00411906 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00411904 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00411904 Iteration 1 RMS(Cart)= 0.00137426 RMS(Int)= 0.00216492 Iteration 2 RMS(Cart)= 0.00072331 RMS(Int)= 0.00241883 Iteration 3 RMS(Cart)= 0.00037959 RMS(Int)= 0.00271994 Iteration 4 RMS(Cart)= 0.00019891 RMS(Int)= 0.00290968 Iteration 5 RMS(Cart)= 0.00010414 RMS(Int)= 0.00301598 Iteration 6 RMS(Cart)= 0.00005450 RMS(Int)= 0.00307329 Iteration 7 RMS(Cart)= 0.00002852 RMS(Int)= 0.00310371 Iteration 8 RMS(Cart)= 0.00001492 RMS(Int)= 0.00311974 Iteration 9 RMS(Cart)= 0.00000780 RMS(Int)= 0.00312816 Iteration 10 RMS(Cart)= 0.00000408 RMS(Int)= 0.00313257 Iteration 11 RMS(Cart)= 0.00000214 RMS(Int)= 0.00313488 Iteration 12 RMS(Cart)= 0.00000112 RMS(Int)= 0.00313609 Iteration 13 RMS(Cart)= 0.00000058 RMS(Int)= 0.00313672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.259327 0.000000 -0.056714 2 8 0 0.035853 -0.000000 0.876636 3 1 0 0.904553 -0.000000 0.425381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.978914 0.000000 3 H 1.259774 0.978913 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 631.9410975 502.7904492 280.0080329 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0692744383 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001979 0.000000 -0.004778 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4428485942 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.042170652 0.000000000 0.011067618 2 8 0.020177487 -0.000000000 -0.048712772 3 1 0.021993166 0.000000000 0.037645154 ------------------------------------------------------------------- Cartesian Forces: Max 0.048712772 RMS 0.027042720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037386867 RMS 0.027092969 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 201 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 R3 A1 R1 0.50741 R2 -0.08400 0.29137 R3 -0.04053 -0.08398 0.50739 A1 -0.06224 -0.02633 -0.06223 0.18565 ITU= 0 Eigenvalues --- 0.26911 0.547931000.000001000.00000 RFO step: Lambda=-1.90298919D-05 EMin= 2.69114066D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00242733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84988 -0.01745 0.00000 0.00440 0.00440 1.85428 R2 2.38063 0.03048 0.00000 0.00566 0.00566 2.38629 R3 1.84988 -0.01745 0.00000 0.00440 0.00440 1.85428 A1 1.39801 0.03739 0.00000 0.00000 0.00000 1.39801 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.003044 0.001800 NO RMS Displacement 0.002427 0.001200 NO Predicted change in Energy=-9.565420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.260483 0.000000 -0.057835 2 8 0 0.035398 -0.000000 0.877733 3 1 0 0.906164 -0.000000 0.425406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.981240 0.000000 3 H 1.262769 0.981240 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 628.9470252 500.4089200 278.6815822 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0477675183 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.81D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000601 -0.000000 0.001451 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4428581382 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.041176689 0.000000000 0.013021373 2 8 0.021267853 -0.000000000 -0.051345164 3 1 0.019908835 0.000000000 0.038323791 ------------------------------------------------------------------- Cartesian Forces: Max 0.051345164 RMS 0.027525338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038094308 RMS 0.027615851 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 55 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.54D-06 DEPred=-9.57D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.41D-03 DXNew= 8.4853D-01 2.5226D-02 Trust test= 9.98D-01 RLast= 8.41D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50798 R2 -0.08433 0.29080 R3 -0.03995 -0.08431 0.50796 A1 -0.06331 -0.02665 -0.06330 0.18649 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26902 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.69017185D-01 Quartic linear search produced a step of 0.00316. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85428 -0.01903 0.00001 0.00000 0.00001 1.85429 R2 2.38629 0.02958 0.00002 0.00000 0.00002 2.38631 R3 1.85428 -0.01903 0.00001 -0.00000 0.00001 1.85429 A1 1.39801 0.03809 0.00000 0.00000 0.00000 1.39801 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-2.654394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9812 -DE/DX = -0.019 ! ! R2 R(1,3) 1.2628 -DE/DX = 0.0296 ! ! R3 R(2,3) 0.9812 -DE/DX = -0.019 ! ! A1 A(1,2,3) 80.1 -DE/DX = 0.0381 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00261668 RMS(Int)= 0.00410241 Iteration 2 RMS(Cart)= 0.00000850 RMS(Int)= 0.00410239 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00410239 Iteration 1 RMS(Cart)= 0.00137025 RMS(Int)= 0.00213869 Iteration 2 RMS(Cart)= 0.00071535 RMS(Int)= 0.00238971 Iteration 3 RMS(Cart)= 0.00037236 RMS(Int)= 0.00268461 Iteration 4 RMS(Cart)= 0.00019352 RMS(Int)= 0.00286870 Iteration 5 RMS(Cart)= 0.00010050 RMS(Int)= 0.00297092 Iteration 6 RMS(Cart)= 0.00005217 RMS(Int)= 0.00302556 Iteration 7 RMS(Cart)= 0.00002707 RMS(Int)= 0.00305432 Iteration 8 RMS(Cart)= 0.00001405 RMS(Int)= 0.00306934 Iteration 9 RMS(Cart)= 0.00000729 RMS(Int)= 0.00307717 Iteration 10 RMS(Cart)= 0.00000378 RMS(Int)= 0.00308123 Iteration 11 RMS(Cart)= 0.00000196 RMS(Int)= 0.00308335 Iteration 12 RMS(Cart)= 0.00000102 RMS(Int)= 0.00308444 Iteration 13 RMS(Cart)= 0.00000053 RMS(Int)= 0.00308501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.263374 0.000000 -0.056917 2 8 0 0.036894 -0.000000 0.874121 3 1 0 0.907558 -0.000000 0.428099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.978259 0.000000 3 H 1.267407 0.978259 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 624.3520446 508.3153066 280.1949757 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0725289114 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.77D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001979 -0.000000 -0.004778 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4437436316 A.U. after 7 cycles NFock= 7 Conv=0.94D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.040916504 0.000000000 0.010915024 2 8 0.019702254 -0.000000000 -0.047565502 3 1 0.021214249 0.000000000 0.036650477 ------------------------------------------------------------------- Cartesian Forces: Max 0.047565502 RMS 0.026325433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036580846 RMS 0.026392796 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 201 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 R3 A1 R1 0.50798 R2 -0.08433 0.29080 R3 -0.03995 -0.08431 0.50796 A1 -0.06331 -0.02665 -0.06330 0.18649 ITU= 0 Eigenvalues --- 0.26836 0.547931000.000001000.00000 RFO step: Lambda=-1.90947519D-05 EMin= 2.68355296D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00243490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84864 -0.01696 0.00000 0.00440 0.00440 1.85304 R2 2.39505 0.02954 0.00000 0.00570 0.00570 2.40075 R3 1.84864 -0.01696 0.00000 0.00440 0.00440 1.85304 A1 1.40935 0.03658 0.00000 0.00000 0.00000 1.40935 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.003059 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-9.591463D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.264540 0.000000 -0.058039 2 8 0 0.036442 -0.000000 0.875213 3 1 0 0.909177 -0.000000 0.428130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.980586 0.000000 3 H 1.270423 0.980586 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 621.3918034 505.9058123 278.8666637 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0509984413 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000598 -0.000000 0.001444 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4437532021 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.039916102 -0.000000000 0.012872059 2 8 0.020793057 -0.000000000 -0.050198940 3 1 0.019123045 0.000000000 0.037326881 ------------------------------------------------------------------- Cartesian Forces: Max 0.050198940 RMS 0.026812636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037303844 RMS 0.026889674 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 56 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.57D-06 DEPred=-9.59D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-03 DXNew= 8.4853D-01 2.5304D-02 Trust test= 9.98D-01 RLast= 8.43D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50161 R2 -0.08141 0.29669 R3 -0.04633 -0.08139 0.50159 A1 -0.06304 -0.02961 -0.06303 0.18759 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26824 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.68240592D-01 Quartic linear search produced a step of 0.00287. Iteration 1 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85304 -0.01850 0.00001 0.00000 0.00001 1.85305 R2 2.40075 0.02856 0.00002 0.00000 0.00002 2.40077 R3 1.85304 -0.01850 0.00001 -0.00000 0.00001 1.85305 A1 1.40935 0.03730 0.00000 0.00000 0.00000 1.40935 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.296808D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9806 -DE/DX = -0.0185 ! ! R2 R(1,3) 1.2704 -DE/DX = 0.0286 ! ! R3 R(2,3) 0.9806 -DE/DX = -0.0185 ! ! A1 A(1,2,3) 80.75 -DE/DX = 0.0373 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00263023 RMS(Int)= 0.00408562 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00408560 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00408560 Iteration 1 RMS(Cart)= 0.00136610 RMS(Int)= 0.00211246 Iteration 2 RMS(Cart)= 0.00070732 RMS(Int)= 0.00236055 Iteration 3 RMS(Cart)= 0.00036514 RMS(Int)= 0.00264925 Iteration 4 RMS(Cart)= 0.00018820 RMS(Int)= 0.00282778 Iteration 5 RMS(Cart)= 0.00009693 RMS(Int)= 0.00292602 Iteration 6 RMS(Cart)= 0.00004990 RMS(Int)= 0.00297808 Iteration 7 RMS(Cart)= 0.00002568 RMS(Int)= 0.00300524 Iteration 8 RMS(Cart)= 0.00001322 RMS(Int)= 0.00301931 Iteration 9 RMS(Cart)= 0.00000680 RMS(Int)= 0.00302658 Iteration 10 RMS(Cart)= 0.00000350 RMS(Int)= 0.00303033 Iteration 11 RMS(Cart)= 0.00000180 RMS(Int)= 0.00303225 Iteration 12 RMS(Cart)= 0.00000093 RMS(Int)= 0.00303325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.267406 0.000000 -0.057111 2 8 0 0.037938 -0.000000 0.871601 3 1 0 0.910547 -0.000000 0.430813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.977619 0.000000 3 H 1.275007 0.977619 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 616.9319195 513.9428019 280.3738675 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0757055418 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.75D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001979 0.000000 -0.004778 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4446118734 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.039670138 -0.000000000 0.010751147 2 8 0.019221320 0.000000000 -0.046404463 3 1 0.020448818 -0.000000000 0.035653315 ------------------------------------------------------------------- Cartesian Forces: Max 0.046404463 RMS 0.025606972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035763237 RMS 0.025690559 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 201 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 R3 A1 R1 0.50161 R2 -0.08141 0.29669 R3 -0.04633 -0.08139 0.50159 A1 -0.06304 -0.02961 -0.06303 0.18759 ITU= 0 Eigenvalues --- 0.26765 0.547931000.000001000.00000 RFO step: Lambda=-1.91381688D-05 EMin= 2.67654453D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84743 -0.01648 0.00000 0.00440 0.00439 1.85183 R2 2.40941 0.02860 0.00000 0.00573 0.00573 2.41515 R3 1.84743 -0.01648 0.00000 0.00440 0.00439 1.85183 A1 1.42070 0.03576 0.00000 0.00000 0.00000 1.42070 Item Value Threshold Converged? Maximum Force 0.001534 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.003073 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-9.643668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.268582 0.000000 -0.058234 2 8 0 0.037488 -0.000000 0.872687 3 1 0 0.912173 -0.000000 0.430851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.979945 0.000000 3 H 1.278040 0.979945 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 614.0065252 511.5067912 279.0446838 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0541671652 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.78D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000595 -0.000000 0.001436 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4446214993 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.038663821 -0.000000000 0.012709907 2 8 0.020311616 0.000000000 -0.049036668 3 1 0.018352204 -0.000000000 0.036326760 ------------------------------------------------------------------- Cartesian Forces: Max 0.049036668 RMS 0.026098161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036494175 RMS 0.026222252 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 57 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.63D-06 DEPred=-9.64D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 8.4853D-01 2.5366D-02 Trust test= 9.98D-01 RLast= 8.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50902 R2 -0.08493 0.28963 R3 -0.03892 -0.08491 0.50900 A1 -0.06539 -0.02728 -0.06538 0.18817 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26745 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.67453633D-01 Quartic linear search produced a step of 0.00485. Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85183 -0.01805 0.00002 0.00000 0.00002 1.85185 R2 2.41515 0.02769 0.00003 0.00000 0.00003 2.41517 R3 1.85183 -0.01805 0.00002 -0.00000 0.00002 1.85185 A1 1.42070 0.03649 0.00000 0.00000 0.00000 1.42070 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-3.865136D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9799 -DE/DX = -0.0181 ! ! R2 R(1,3) 1.278 -DE/DX = 0.0277 ! ! R3 R(2,3) 0.9799 -DE/DX = -0.0181 ! ! A1 A(1,2,3) 81.3999 -DE/DX = 0.0365 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00264392 RMS(Int)= 0.00406889 Iteration 2 RMS(Cart)= 0.00000863 RMS(Int)= 0.00406887 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00406887 Iteration 1 RMS(Cart)= 0.00136180 RMS(Int)= 0.00208624 Iteration 2 RMS(Cart)= 0.00069923 RMS(Int)= 0.00233138 Iteration 3 RMS(Cart)= 0.00035795 RMS(Int)= 0.00261391 Iteration 4 RMS(Cart)= 0.00018296 RMS(Int)= 0.00278696 Iteration 5 RMS(Cart)= 0.00009344 RMS(Int)= 0.00288132 Iteration 6 RMS(Cart)= 0.00004770 RMS(Int)= 0.00293088 Iteration 7 RMS(Cart)= 0.00002435 RMS(Int)= 0.00295652 Iteration 8 RMS(Cart)= 0.00001243 RMS(Int)= 0.00296969 Iteration 9 RMS(Cart)= 0.00000634 RMS(Int)= 0.00297643 Iteration 10 RMS(Cart)= 0.00000324 RMS(Int)= 0.00297988 Iteration 11 RMS(Cart)= 0.00000165 RMS(Int)= 0.00298164 Iteration 12 RMS(Cart)= 0.00000084 RMS(Int)= 0.00298254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.271426 0.000000 -0.057297 2 8 0 0.038984 -0.000000 0.869077 3 1 0 0.913521 -0.000000 0.433524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.976997 0.000000 3 H 1.282578 0.976997 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 609.6698897 519.6728608 280.5427277 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0787709770 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 0.000000 -0.004775 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4454536664 A.U. after 7 cycles NFock= 7 Conv=0.91D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.038429847 0.000000000 0.010579436 2 8 0.018736617 -0.000000000 -0.045234331 3 1 0.019693230 -0.000000000 0.034654894 ------------------------------------------------------------------- Cartesian Forces: Max 0.045234331 RMS 0.024888123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034935267 RMS 0.024987108 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 201 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 R3 A1 R1 0.50902 R2 -0.08493 0.28963 R3 -0.03892 -0.08491 0.50900 A1 -0.06539 -0.02728 -0.06538 0.18817 ITU= 0 Eigenvalues --- 0.26680 0.547931000.000001000.00000 RFO step: Lambda=-1.91102376D-05 EMin= 2.66804714D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84626 -0.01599 0.00000 0.00439 0.00439 1.85064 R2 2.42372 0.02767 0.00000 0.00576 0.00576 2.42948 R3 1.84626 -0.01599 0.00000 0.00439 0.00439 1.85064 A1 1.43204 0.03494 0.00000 0.00000 0.00000 1.43204 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.001304 0.000300 NO Maximum Displacement 0.003082 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-9.620602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.272610 0.000000 -0.058420 2 8 0 0.038537 -0.000000 0.870155 3 1 0 0.915152 -0.000000 0.433568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.979318 0.000000 3 H 1.285625 0.979318 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 606.7833709 517.2133751 279.2147542 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0572579399 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.76D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000591 -0.000000 0.001426 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4454632676 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.037419115 -0.000000000 0.012536727 2 8 0.019824593 0.000000000 -0.047860912 3 1 0.017594522 0.000000000 0.035324185 ------------------------------------------------------------------- Cartesian Forces: Max 0.047860912 RMS 0.025382423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035676262 RMS 0.025521943 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 58 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.60D-06 DEPred=-9.62D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 8.4853D-01 2.5388D-02 Trust test= 9.98D-01 RLast= 8.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50949 R2 -0.08523 0.28912 R3 -0.03844 -0.08521 0.50948 A1 -0.06639 -0.02760 -0.06638 0.18900 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26665 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.66651791D-01 Quartic linear search produced a step of 0.00418. Iteration 1 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85064 -0.01756 0.00002 0.00000 0.00002 1.85066 R2 2.42948 0.02676 0.00002 0.00000 0.00002 2.42950 R3 1.85064 -0.01756 0.00002 -0.00000 0.00002 1.85066 A1 1.43204 0.03568 0.00000 0.00000 0.00000 1.43204 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.360124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9793 -DE/DX = -0.0176 ! ! R2 R(1,3) 1.2856 -DE/DX = 0.0268 ! ! R3 R(2,3) 0.9793 -DE/DX = -0.0176 ! ! A1 A(1,2,3) 82.0499 -DE/DX = 0.0357 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00265752 RMS(Int)= 0.00405181 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00405179 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00405179 Iteration 1 RMS(Cart)= 0.00135735 RMS(Int)= 0.00206002 Iteration 2 RMS(Cart)= 0.00069107 RMS(Int)= 0.00230215 Iteration 3 RMS(Cart)= 0.00035078 RMS(Int)= 0.00257853 Iteration 4 RMS(Cart)= 0.00017778 RMS(Int)= 0.00274618 Iteration 5 RMS(Cart)= 0.00009003 RMS(Int)= 0.00283676 Iteration 6 RMS(Cart)= 0.00004557 RMS(Int)= 0.00288391 Iteration 7 RMS(Cart)= 0.00002307 RMS(Int)= 0.00290809 Iteration 8 RMS(Cart)= 0.00001167 RMS(Int)= 0.00292040 Iteration 9 RMS(Cart)= 0.00000591 RMS(Int)= 0.00292665 Iteration 10 RMS(Cart)= 0.00000299 RMS(Int)= 0.00292982 Iteration 11 RMS(Cart)= 0.00000151 RMS(Int)= 0.00293142 Iteration 12 RMS(Cart)= 0.00000077 RMS(Int)= 0.00293223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.275429 0.000000 -0.057472 2 8 0 0.040032 -0.000000 0.866545 3 1 0 0.916476 -0.000000 0.436230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.976384 0.000000 3 H 1.290108 0.976383 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 602.5734739 525.5175955 280.7069143 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0818105545 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 -0.000000 -0.004775 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4462690092 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.037199913 0.000000000 0.010392433 2 8 0.018244133 -0.000000000 -0.044045401 3 1 0.018955780 0.000000000 0.033652968 ------------------------------------------------------------------- Cartesian Forces: Max 0.044045401 RMS 0.024167301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034094259 RMS 0.024280648 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 201 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 R3 A1 R1 0.50949 R2 -0.08523 0.28912 R3 -0.03844 -0.08521 0.50948 A1 -0.06639 -0.02760 -0.06638 0.18900 ITU= 0 Eigenvalues --- 0.26601 0.547931000.000001000.00000 RFO step: Lambda=-1.91455270D-05 EMin= 2.66009798D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84510 -0.01549 0.00000 0.00438 0.00438 1.84948 R2 2.43795 0.02675 0.00000 0.00579 0.00579 2.44374 R3 1.84510 -0.01549 0.00000 0.00438 0.00438 1.84948 A1 1.44339 0.03409 0.00000 0.00000 0.00000 1.44339 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.003095 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-9.630058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.276623 0.000000 -0.058595 2 8 0 0.039588 -0.000000 0.867618 3 1 0 0.918113 -0.000000 0.436281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.978703 0.000000 3 H 1.293173 0.978702 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 599.7205009 523.0303096 279.3781099 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0602894434 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.74D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000587 -0.000000 0.001418 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4462786202 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.036183065 -0.000000000 0.012351183 2 8 0.019331363 0.000000000 -0.046670159 3 1 0.016851703 -0.000000000 0.034318976 ------------------------------------------------------------------- Cartesian Forces: Max 0.046670159 RMS 0.024665188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034846260 RMS 0.024819189 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 59 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.61D-06 DEPred=-9.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-03 DXNew= 8.4853D-01 2.5449D-02 Trust test= 9.98D-01 RLast= 8.48D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50993 R2 -0.08552 0.28863 R3 -0.03800 -0.08550 0.50992 A1 -0.06737 -0.02791 -0.06736 0.18983 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26585 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.65845637D-01 Quartic linear search produced a step of 0.00378. Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84948 -0.01706 0.00002 0.00000 0.00002 1.84950 R2 2.44374 0.02583 0.00002 0.00000 0.00002 2.44376 R3 1.84948 -0.01706 0.00002 -0.00000 0.00002 1.84950 A1 1.44339 0.03485 0.00000 0.00000 0.00000 1.44339 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-2.915392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9787 -DE/DX = -0.0171 ! ! R2 R(1,3) 1.2932 -DE/DX = 0.0258 ! ! R3 R(2,3) 0.9787 -DE/DX = -0.0171 ! ! A1 A(1,2,3) 82.7 -DE/DX = 0.0348 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00267114 RMS(Int)= 0.00403460 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00403458 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00403458 Iteration 1 RMS(Cart)= 0.00135274 RMS(Int)= 0.00203380 Iteration 2 RMS(Cart)= 0.00068285 RMS(Int)= 0.00227289 Iteration 3 RMS(Cart)= 0.00034364 RMS(Int)= 0.00254316 Iteration 4 RMS(Cart)= 0.00017267 RMS(Int)= 0.00270549 Iteration 5 RMS(Cart)= 0.00008670 RMS(Int)= 0.00279238 Iteration 6 RMS(Cart)= 0.00004351 RMS(Int)= 0.00283721 Iteration 7 RMS(Cart)= 0.00002183 RMS(Int)= 0.00285999 Iteration 8 RMS(Cart)= 0.00001095 RMS(Int)= 0.00287149 Iteration 9 RMS(Cart)= 0.00000550 RMS(Int)= 0.00287728 Iteration 10 RMS(Cart)= 0.00000276 RMS(Int)= 0.00288019 Iteration 11 RMS(Cart)= 0.00000138 RMS(Int)= 0.00288165 Iteration 12 RMS(Cart)= 0.00000069 RMS(Int)= 0.00288238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.279417 0.000000 -0.057638 2 8 0 0.041083 -0.000000 0.864008 3 1 0 0.919412 -0.000000 0.438933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.975783 0.000000 3 H 1.297603 0.975782 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 595.6322413 531.4751428 280.8638600 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0847814017 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.70D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 -0.000000 -0.004775 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4470581009 A.U. after 7 cycles NFock= 7 Conv=0.89D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.035978456 -0.000000000 0.010194415 2 8 0.017746341 -0.000000000 -0.042843647 3 1 0.018232115 0.000000000 0.032649232 ------------------------------------------------------------------- Cartesian Forces: Max 0.042843647 RMS 0.023445607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033241881 RMS 0.023572367 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 201 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 R3 A1 R1 0.50993 R2 -0.08552 0.28863 R3 -0.03800 -0.08550 0.50992 A1 -0.06737 -0.02791 -0.06736 0.18983 ITU= 0 Eigenvalues --- 0.26521 0.547931000.000001000.00000 RFO step: Lambda=-1.91681715D-05 EMin= 2.65210777D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84396 -0.01500 0.00000 0.00438 0.00438 1.84834 R2 2.45211 0.02584 0.00000 0.00582 0.00582 2.45794 R3 1.84396 -0.01500 0.00000 0.00438 0.00438 1.84834 A1 1.45473 0.03324 0.00000 0.00000 0.00000 1.45473 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.003107 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy=-9.634103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.280620 0.000000 -0.058761 2 8 0 0.040642 -0.000000 0.865074 3 1 0 0.921057 -0.000000 0.438990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.978100 0.000000 3 H 1.300685 0.978099 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 592.8129710 528.9603225 279.5346815 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0632592312 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000584 -0.000000 0.001410 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4470677164 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.034955700 0.000000000 0.012153854 2 8 0.018832341 -0.000000000 -0.045465414 3 1 0.016123360 0.000000000 0.033311560 ------------------------------------------------------------------- Cartesian Forces: Max 0.045465414 RMS 0.023946702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034004445 RMS 0.024114226 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 60 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.62D-06 DEPred=-9.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 8.4853D-01 2.5503D-02 Trust test= 9.98D-01 RLast= 8.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51035 R2 -0.08580 0.28815 R3 -0.03759 -0.08578 0.51033 A1 -0.06832 -0.02823 -0.06832 0.19065 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26503 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.65031057D-01 Quartic linear search produced a step of 0.00345. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84834 -0.01657 0.00002 0.00000 0.00001 1.84836 R2 2.45794 0.02492 0.00002 0.00000 0.00002 2.45796 R3 1.84834 -0.01657 0.00002 -0.00000 0.00001 1.84835 A1 1.45473 0.03400 0.00000 0.00000 0.00000 1.45473 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-2.523673D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9781 -DE/DX = -0.0166 ! ! R2 R(1,3) 1.3007 -DE/DX = 0.0249 ! ! R3 R(2,3) 0.9781 -DE/DX = -0.0166 ! ! A1 A(1,2,3) 83.35 -DE/DX = 0.034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00268479 RMS(Int)= 0.00401725 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00401723 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00401723 Iteration 1 RMS(Cart)= 0.00134799 RMS(Int)= 0.00200759 Iteration 2 RMS(Cart)= 0.00067457 RMS(Int)= 0.00224362 Iteration 3 RMS(Cart)= 0.00033654 RMS(Int)= 0.00250779 Iteration 4 RMS(Cart)= 0.00016764 RMS(Int)= 0.00266490 Iteration 5 RMS(Cart)= 0.00008344 RMS(Int)= 0.00274821 Iteration 6 RMS(Cart)= 0.00004151 RMS(Int)= 0.00279079 Iteration 7 RMS(Cart)= 0.00002065 RMS(Int)= 0.00281224 Iteration 8 RMS(Cart)= 0.00001027 RMS(Int)= 0.00282297 Iteration 9 RMS(Cart)= 0.00000511 RMS(Int)= 0.00282833 Iteration 10 RMS(Cart)= 0.00000254 RMS(Int)= 0.00283100 Iteration 11 RMS(Cart)= 0.00000126 RMS(Int)= 0.00283232 Iteration 12 RMS(Cart)= 0.00000063 RMS(Int)= 0.00283298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.283390 0.000000 -0.057794 2 8 0 0.042137 -0.000000 0.861465 3 1 0 0.922332 -0.000000 0.441632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.975194 0.000000 3 H 1.305063 0.975194 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 588.8420263 537.5488389 281.0137736 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0876855978 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.69D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001978 -0.000000 -0.004774 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4478211027 A.U. after 7 cycles NFock= 7 Conv=0.87D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.034765706 0.000000000 0.009985544 2 8 0.017243422 -0.000000000 -0.041629507 3 1 0.017522283 -0.000000000 0.031643963 ------------------------------------------------------------------- Cartesian Forces: Max 0.041629507 RMS 0.022723184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032378270 RMS 0.022862386 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 201 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 R3 A1 R1 0.51035 R2 -0.08580 0.28815 R3 -0.03759 -0.08578 0.51033 A1 -0.06832 -0.02823 -0.06832 0.19065 ITU= 0 Eigenvalues --- 0.26440 0.547931000.000001000.00000 RFO step: Lambda=-1.91787650D-05 EMin= 2.64403530D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84285 -0.01450 0.00000 0.00437 0.00437 1.84722 R2 2.46621 0.02494 0.00000 0.00585 0.00585 2.47207 R3 1.84285 -0.01450 0.00000 0.00437 0.00437 1.84722 A1 1.46608 0.03238 0.00000 0.00000 0.00000 1.46608 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.003119 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-9.632944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284601 0.000000 -0.058916 2 8 0 0.041698 -0.000000 0.862524 3 1 0 0.923982 -0.000000 0.441695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.977509 0.000000 3 H 1.308161 0.977508 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 586.0565348 535.0066967 279.6846440 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0661688378 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000580 -0.000000 0.001401 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4478307176 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.033737236 -0.000000000 0.011944950 2 8 0.018327741 -0.000000000 -0.044247188 3 1 0.015409496 0.000000000 0.032302239 ------------------------------------------------------------------- Cartesian Forces: Max 0.044247188 RMS 0.023227115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033150959 RMS 0.023407188 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 61 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.61D-06 DEPred=-9.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-03 DXNew= 8.4853D-01 2.5549D-02 Trust test= 9.98D-01 RLast= 8.52D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51073 R2 -0.08607 0.28769 R3 -0.03720 -0.08605 0.51072 A1 -0.06926 -0.02854 -0.06925 0.19147 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26421 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.64208656D-01 Quartic linear search produced a step of 0.00316. Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84722 -0.01606 0.00001 0.00000 0.00001 1.84724 R2 2.47207 0.02401 0.00002 0.00000 0.00002 2.47209 R3 1.84722 -0.01606 0.00001 -0.00000 0.00001 1.84724 A1 1.46608 0.03315 0.00000 0.00000 0.00000 1.46608 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-2.179316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9775 -DE/DX = -0.0161 ! ! R2 R(1,3) 1.3082 -DE/DX = 0.024 ! ! R3 R(2,3) 0.9775 -DE/DX = -0.0161 ! ! A1 A(1,2,3) 84.0 -DE/DX = 0.0332 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00269847 RMS(Int)= 0.00399976 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00399974 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00399974 Iteration 1 RMS(Cart)= 0.00134308 RMS(Int)= 0.00198141 Iteration 2 RMS(Cart)= 0.00066624 RMS(Int)= 0.00221434 Iteration 3 RMS(Cart)= 0.00032947 RMS(Int)= 0.00247244 Iteration 4 RMS(Cart)= 0.00016268 RMS(Int)= 0.00262441 Iteration 5 RMS(Cart)= 0.00008026 RMS(Int)= 0.00270423 Iteration 6 RMS(Cart)= 0.00003958 RMS(Int)= 0.00274466 Iteration 7 RMS(Cart)= 0.00001952 RMS(Int)= 0.00276484 Iteration 8 RMS(Cart)= 0.00000962 RMS(Int)= 0.00277484 Iteration 9 RMS(Cart)= 0.00000474 RMS(Int)= 0.00277979 Iteration 10 RMS(Cart)= 0.00000234 RMS(Int)= 0.00278224 Iteration 11 RMS(Cart)= 0.00000115 RMS(Int)= 0.00278344 Iteration 12 RMS(Cart)= 0.00000057 RMS(Int)= 0.00278403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.287347 0.000000 -0.057940 2 8 0 0.043193 -0.000000 0.858916 3 1 0 0.925234 -0.000000 0.444328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.974618 0.000000 3 H 1.312488 0.974618 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 582.1988180 543.7421382 281.1568657 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0905252700 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001977 0.000000 -0.004773 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4485581776 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.033561897 0.000000000 0.009765969 2 8 0.016735554 0.000000000 -0.040403404 3 1 0.016826343 -0.000000000 0.030637434 ------------------------------------------------------------------- Cartesian Forces: Max 0.040403404 RMS 0.022000169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031503562 RMS 0.022150829 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 201 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 R3 A1 R1 0.51073 R2 -0.08607 0.28769 R3 -0.03720 -0.08605 0.51072 A1 -0.06926 -0.02854 -0.06925 0.19147 ITU= 0 Eigenvalues --- 0.26359 0.547931000.000001000.00000 RFO step: Lambda=-1.91778333D-05 EMin= 2.63588647D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84176 -0.01400 0.00000 0.00437 0.00437 1.84613 R2 2.48024 0.02405 0.00000 0.00588 0.00588 2.48613 R3 1.84176 -0.01400 0.00000 0.00437 0.00437 1.84613 A1 1.47742 0.03150 0.00000 0.00000 0.00000 1.47742 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.003129 0.001800 NO RMS Displacement 0.002462 0.001200 NO Predicted change in Energy=-9.626764D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288567 0.000000 -0.059062 2 8 0 0.042757 -0.000000 0.859968 3 1 0 0.926889 -0.000000 0.444397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.976929 0.000000 3 H 1.315601 0.976929 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 579.4471343 541.1728595 279.8281883 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0690200813 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.70D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000577 0.000000 0.001392 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4485677869 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.032527902 0.000000000 0.011724650 2 8 0.017817755 -0.000000000 -0.043015953 3 1 0.014710147 0.000000000 0.031291302 ------------------------------------------------------------------- Cartesian Forces: Max 0.043015953 RMS 0.022506568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032284956 RMS 0.022670991 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 62 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.61D-06 DEPred=-9.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-03 DXNew= 8.4853D-01 2.5587D-02 Trust test= 9.98D-01 RLast= 8.53D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50507 R2 -0.08374 0.29282 R3 -0.04286 -0.08372 0.50506 A1 -0.06856 -0.03106 -0.06856 0.19221 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26338 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.63379104D-01 Quartic linear search produced a step of 0.00291. Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84613 -0.01552 0.00001 0.00000 0.00001 1.84614 R2 2.48613 0.02306 0.00002 0.00000 0.00002 2.48614 R3 1.84613 -0.01552 0.00001 -0.00000 0.00001 1.84614 A1 1.47742 0.03228 0.00000 0.00000 0.00000 1.47742 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.874650D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9769 -DE/DX = -0.0155 ! ! R2 R(1,3) 1.3156 -DE/DX = 0.0231 ! ! R3 R(2,3) 0.9769 -DE/DX = -0.0155 ! ! A1 A(1,2,3) 84.65 -DE/DX = 0.0323 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00271217 RMS(Int)= 0.00398214 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00398212 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00398212 Iteration 1 RMS(Cart)= 0.00133803 RMS(Int)= 0.00195524 Iteration 2 RMS(Cart)= 0.00065786 RMS(Int)= 0.00218504 Iteration 3 RMS(Cart)= 0.00032243 RMS(Int)= 0.00243712 Iteration 4 RMS(Cart)= 0.00015779 RMS(Int)= 0.00258404 Iteration 5 RMS(Cart)= 0.00007716 RMS(Int)= 0.00266047 Iteration 6 RMS(Cart)= 0.00003772 RMS(Int)= 0.00269882 Iteration 7 RMS(Cart)= 0.00001843 RMS(Int)= 0.00271779 Iteration 8 RMS(Cart)= 0.00000901 RMS(Int)= 0.00272711 Iteration 9 RMS(Cart)= 0.00000440 RMS(Int)= 0.00273168 Iteration 10 RMS(Cart)= 0.00000215 RMS(Int)= 0.00273391 Iteration 11 RMS(Cart)= 0.00000105 RMS(Int)= 0.00273500 Iteration 12 RMS(Cart)= 0.00000051 RMS(Int)= 0.00273554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291290 0.000000 -0.058076 2 8 0 0.044251 -0.000000 0.856360 3 1 0 0.928117 -0.000000 0.447019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.974054 0.000000 3 H 1.319877 0.974053 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 575.6987456 550.0586122 281.2933452 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0933025393 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001977 -0.000000 -0.004773 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4492694903 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.032367263 0.000000000 0.009535836 2 8 0.016222908 -0.000000000 -0.039165753 3 1 0.016144354 0.000000000 0.029629917 ------------------------------------------------------------------- Cartesian Forces: Max 0.039165753 RMS 0.021276703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030617898 RMS 0.021437817 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 201 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 R3 A1 R1 0.50507 R2 -0.08374 0.29282 R3 -0.04286 -0.08372 0.50506 A1 -0.06856 -0.03106 -0.06856 0.19221 ITU= 0 Eigenvalues --- 0.26282 0.547931000.000001000.00000 RFO step: Lambda=-1.91620097D-05 EMin= 2.62822152D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84069 -0.01350 0.00000 0.00436 0.00436 1.84505 R2 2.49421 0.02316 0.00000 0.00591 0.00591 2.50011 R3 1.84069 -0.01350 0.00000 0.00436 0.00436 1.84505 A1 1.48876 0.03062 0.00000 0.00000 0.00000 1.48877 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.003138 0.001800 NO RMS Displacement 0.002465 0.001200 NO Predicted change in Energy=-9.613765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.292517 0.000000 -0.059196 2 8 0 0.043818 -0.000000 0.857405 3 1 0 0.929778 -0.000000 0.447095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.976360 0.000000 3 H 1.323003 0.976360 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 572.9814158 547.4628906 279.9657782 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0718192189 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.69D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000572 -0.000000 0.001382 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4492790893 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.031328139 0.000000000 0.011492727 2 8 0.017302354 -0.000000000 -0.041771632 3 1 0.014025785 0.000000000 0.030278905 ------------------------------------------------------------------- Cartesian Forces: Max 0.041771632 RMS 0.021785088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031407769 RMS 0.021960720 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 63 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.60D-06 DEPred=-9.61D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 8.4853D-01 2.5614D-02 Trust test= 9.98D-01 RLast= 8.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50553 R2 -0.08407 0.29219 R3 -0.04240 -0.08405 0.50552 A1 -0.06942 -0.03129 -0.06941 0.19297 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26254 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.62543356D-01 Quartic linear search produced a step of 0.00291. Iteration 1 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84505 -0.01502 0.00001 0.00000 0.00001 1.84507 R2 2.50011 0.02217 0.00002 0.00000 0.00002 2.50013 R3 1.84505 -0.01502 0.00001 -0.00000 0.00001 1.84507 A1 1.48877 0.03141 0.00000 0.00000 0.00000 1.48877 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.611694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9764 -DE/DX = -0.015 ! ! R2 R(1,3) 1.323 -DE/DX = 0.0222 ! ! R3 R(2,3) 0.9764 -DE/DX = -0.015 ! ! A1 A(1,2,3) 85.3 -DE/DX = 0.0314 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00272589 RMS(Int)= 0.00396438 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00396435 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00396435 Iteration 1 RMS(Cart)= 0.00133282 RMS(Int)= 0.00192910 Iteration 2 RMS(Cart)= 0.00064942 RMS(Int)= 0.00215574 Iteration 3 RMS(Cart)= 0.00031544 RMS(Int)= 0.00240183 Iteration 4 RMS(Cart)= 0.00015298 RMS(Int)= 0.00254380 Iteration 5 RMS(Cart)= 0.00007413 RMS(Int)= 0.00261694 Iteration 6 RMS(Cart)= 0.00003591 RMS(Int)= 0.00265329 Iteration 7 RMS(Cart)= 0.00001739 RMS(Int)= 0.00267110 Iteration 8 RMS(Cart)= 0.00000842 RMS(Int)= 0.00267977 Iteration 9 RMS(Cart)= 0.00000408 RMS(Int)= 0.00268398 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00268602 Iteration 11 RMS(Cart)= 0.00000096 RMS(Int)= 0.00268701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.295216 0.000000 -0.058202 2 8 0 0.045312 -0.000000 0.853798 3 1 0 0.930983 -0.000000 0.449707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.973501 0.000000 3 H 1.327229 0.973500 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 569.3383339 556.5011047 281.4232660 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0960169815 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001976 0.000000 -0.004771 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4499551509 A.U. after 7 cycles NFock= 7 Conv=0.85D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.031182024 -0.000000000 0.009295519 2 8 0.015705815 0.000000000 -0.037917354 3 1 0.015476209 -0.000000000 0.028621835 ------------------------------------------------------------------- Cartesian Forces: Max 0.037917354 RMS 0.020553038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029721586 RMS 0.020723591 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 201 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 R3 A1 R1 0.50553 R2 -0.08407 0.29219 R3 -0.04240 -0.08405 0.50552 A1 -0.06942 -0.03129 -0.06941 0.19297 ITU= 0 Eigenvalues --- 0.26199 0.547931000.000001000.00000 RFO step: Lambda=-1.91361830D-05 EMin= 2.61992067D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83965 -0.01299 0.00000 0.00435 0.00435 1.84400 R2 2.50810 0.02229 0.00000 0.00593 0.00593 2.51403 R3 1.83965 -0.01299 0.00000 0.00435 0.00435 1.84400 A1 1.50011 0.02972 0.00000 0.00000 0.00000 1.50011 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.003146 0.001800 NO RMS Displacement 0.002467 0.001200 NO Predicted change in Energy=-9.626567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.296452 0.000000 -0.059321 2 8 0 0.044883 -0.000000 0.854835 3 1 0 0.932648 -0.000000 0.449789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.975803 0.000000 3 H 1.330368 0.975802 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 566.6548050 553.8791794 280.0970812 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0745595995 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000568 0.000000 0.001372 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4499647632 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.030137824 0.000000000 0.011250119 2 8 0.016782163 -0.000000000 -0.040515743 3 1 0.013355661 -0.000000000 0.029265624 ------------------------------------------------------------------- Cartesian Forces: Max 0.040515743 RMS 0.021063055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030521743 RMS 0.021274770 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 64 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.61D-06 DEPred=-9.63D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5637D-02 Trust test= 9.99D-01 RLast= 8.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51167 R2 -0.08677 0.28630 R3 -0.03627 -0.08675 0.51166 A1 -0.07191 -0.02946 -0.07191 0.19391 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26170 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.61701024D-01 Quartic linear search produced a step of 0.00437. Iteration 1 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84400 -0.01455 0.00002 -0.00000 0.00002 1.84402 R2 2.51403 0.02135 0.00003 0.00000 0.00003 2.51406 R3 1.84400 -0.01455 0.00002 -0.00000 0.00002 1.84402 A1 1.50011 0.03052 0.00000 0.00000 0.00000 1.50011 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-2.853282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9758 -DE/DX = -0.0145 ! ! R2 R(1,3) 1.3304 -DE/DX = 0.0213 ! ! R3 R(2,3) 0.9758 -DE/DX = -0.0145 ! ! A1 A(1,2,3) 85.9499 -DE/DX = 0.0305 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00273976 RMS(Int)= 0.00394665 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00394662 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00394662 Iteration 1 RMS(Cart)= 0.00132746 RMS(Int)= 0.00190299 Iteration 2 RMS(Cart)= 0.00064094 RMS(Int)= 0.00212644 Iteration 3 RMS(Cart)= 0.00030849 RMS(Int)= 0.00236659 Iteration 4 RMS(Cart)= 0.00014825 RMS(Int)= 0.00250370 Iteration 5 RMS(Cart)= 0.00007119 RMS(Int)= 0.00257364 Iteration 6 RMS(Cart)= 0.00003417 RMS(Int)= 0.00260807 Iteration 7 RMS(Cart)= 0.00001640 RMS(Int)= 0.00262478 Iteration 8 RMS(Cart)= 0.00000787 RMS(Int)= 0.00263284 Iteration 9 RMS(Cart)= 0.00000378 RMS(Int)= 0.00263672 Iteration 10 RMS(Cart)= 0.00000181 RMS(Int)= 0.00263859 Iteration 11 RMS(Cart)= 0.00000087 RMS(Int)= 0.00263948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.299130 0.000000 -0.058319 2 8 0 0.046376 -0.000000 0.851232 3 1 0 0.933833 -0.000000 0.452391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.972963 0.000000 3 H 1.334550 0.972962 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 563.1091736 563.0709487 281.5450303 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0986416777 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001975 0.000000 -0.004767 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4506154790 A.U. after 7 cycles NFock= 7 Conv=0.84D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.030004741 -0.000000000 0.009047816 2 8 0.015185832 0.000000000 -0.036661970 3 1 0.014818909 0.000000000 0.027614154 ------------------------------------------------------------------- Cartesian Forces: Max 0.036661970 RMS 0.019829827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028815731 RMS 0.020008864 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 201 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 R3 A1 R1 0.51167 R2 -0.08677 0.28630 R3 -0.03627 -0.08675 0.51166 A1 -0.07191 -0.02946 -0.07191 0.19391 ITU= 0 Eigenvalues --- 0.26110 0.547931000.000001000.00000 RFO step: Lambda=-1.90480706D-05 EMin= 2.61104435D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83863 -0.01249 0.00000 0.00434 0.00433 1.84297 R2 2.52193 0.02142 0.00000 0.00595 0.00595 2.52788 R3 1.83863 -0.01249 0.00000 0.00434 0.00433 1.84297 A1 1.51145 0.02882 0.00000 0.00000 0.00000 1.51145 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.003149 0.001800 NO RMS Displacement 0.002465 0.001200 NO Predicted change in Energy=-9.574975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.300371 0.000000 -0.059435 2 8 0 0.045950 -0.000000 0.852260 3 1 0 0.935500 -0.000000 0.452479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.975256 0.000000 3 H 1.337696 0.975256 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 560.4629158 560.4258726 280.2221968 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0772416750 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000563 -0.000000 0.001360 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4506250386 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.028956993 -0.000000000 0.010997115 2 8 0.016257399 0.000000000 -0.039248809 3 1 0.012699594 -0.000000000 0.028251693 ------------------------------------------------------------------- Cartesian Forces: Max 0.039248809 RMS 0.020340583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029623179 RMS 0.020560811 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 65 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.56D-06 DEPred=-9.57D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 8.4853D-01 2.5622D-02 Trust test= 9.98D-01 RLast= 8.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51193 R2 -0.08701 0.28591 R3 -0.03600 -0.08698 0.51192 A1 -0.07275 -0.02976 -0.07274 0.19470 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26085 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.60849667D-01 Quartic linear search produced a step of 0.00383. Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84297 -0.01404 0.00002 -0.00000 0.00002 1.84298 R2 2.52788 0.02048 0.00002 0.00000 0.00002 2.52790 R3 1.84297 -0.01404 0.00002 0.00000 0.00002 1.84298 A1 1.51145 0.02962 0.00000 0.00000 0.00000 1.51145 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-2.459316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9753 -DE/DX = -0.014 ! ! R2 R(1,3) 1.3377 -DE/DX = 0.0205 ! ! R3 R(2,3) 0.9753 -DE/DX = -0.014 ! ! A1 A(1,2,3) 86.6 -DE/DX = 0.0296 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00275351 RMS(Int)= 0.00392859 Iteration 2 RMS(Cart)= 0.00000912 RMS(Int)= 0.00392856 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00392856 Iteration 1 RMS(Cart)= 0.00132194 RMS(Int)= 0.00187691 Iteration 2 RMS(Cart)= 0.00063241 RMS(Int)= 0.00209715 Iteration 3 RMS(Cart)= 0.00030157 RMS(Int)= 0.00233138 Iteration 4 RMS(Cart)= 0.00014359 RMS(Int)= 0.00246373 Iteration 5 RMS(Cart)= 0.00006832 RMS(Int)= 0.00253057 Iteration 6 RMS(Cart)= 0.00003249 RMS(Int)= 0.00256315 Iteration 7 RMS(Cart)= 0.00001545 RMS(Int)= 0.00257882 Iteration 8 RMS(Cart)= 0.00000735 RMS(Int)= 0.00258630 Iteration 9 RMS(Cart)= 0.00000349 RMS(Int)= 0.00258987 Iteration 10 RMS(Cart)= 0.00000166 RMS(Int)= 0.00259157 Iteration 11 RMS(Cart)= 0.00000079 RMS(Int)= 0.00259238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.303025 0.000000 -0.058424 2 8 0 0.047442 -0.000000 0.848656 3 1 0 0.936662 -0.000000 0.455071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.972431 0.000000 3 H 1.341828 0.972431 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 569.7798975 557.0168734 281.6630516 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1012466892 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.64D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001974 -0.000000 -0.004766 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4512505172 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.028839100 0.000000000 0.008786636 2 8 0.014659734 -0.000000000 -0.035391813 3 1 0.014179366 0.000000000 0.026605177 ------------------------------------------------------------------- Cartesian Forces: Max 0.035391813 RMS 0.019105778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027897986 RMS 0.019292161 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 201 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 R3 A1 R1 0.51193 R2 -0.08701 0.28591 R3 -0.03600 -0.08698 0.51192 A1 -0.07275 -0.02976 -0.07274 0.19470 ITU= 0 Eigenvalues --- 0.26026 0.547931000.000001000.00000 RFO step: Lambda=-1.90133873D-05 EMin= 2.60261221D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83763 -0.01199 0.00000 0.00433 0.00433 1.84195 R2 2.53569 0.02056 0.00000 0.00597 0.00597 2.54166 R3 1.83763 -0.01199 0.00000 0.00433 0.00433 1.84195 A1 1.52280 0.02790 0.00000 0.00000 0.00000 1.52280 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.003157 0.001800 NO RMS Displacement 0.002467 0.001200 NO Predicted change in Energy=-9.550892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304273 0.000000 -0.059539 2 8 0 0.047020 -0.000000 0.849677 3 1 0 0.938333 -0.000000 0.455165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.974720 0.000000 3 H 1.344987 0.974719 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 567.1076568 554.4035963 280.3418366 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0798757465 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000559 -0.000000 0.001350 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4512600530 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.027786341 -0.000000000 0.010733111 2 8 0.015727838 -0.000000000 -0.037970291 3 1 0.012058503 0.000000000 0.027237181 ------------------------------------------------------------------- Cartesian Forces: Max 0.037970291 RMS 0.019617622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028713556 RMS 0.019845314 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 66 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.54D-06 DEPred=-9.55D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5640D-02 Trust test= 9.98D-01 RLast= 8.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51217 R2 -0.08723 0.28554 R3 -0.03577 -0.08721 0.51216 A1 -0.07356 -0.03007 -0.07355 0.19549 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.26000 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.59997171D-01 Quartic linear search produced a step of 0.00351. Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84195 -0.01353 0.00002 -0.00000 0.00002 1.84197 R2 2.54166 0.01961 0.00002 0.00000 0.00002 2.54168 R3 1.84195 -0.01353 0.00002 0.00000 0.00002 1.84197 A1 1.52280 0.02871 0.00000 0.00000 0.00000 1.52280 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-2.114648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9747 -DE/DX = -0.0135 ! ! R2 R(1,3) 1.345 -DE/DX = 0.0196 ! ! R3 R(2,3) 0.9747 -DE/DX = -0.0135 ! ! A1 A(1,2,3) 87.25 -DE/DX = 0.0287 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00276729 RMS(Int)= 0.00391039 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00391036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00391036 Iteration 1 RMS(Cart)= 0.00131627 RMS(Int)= 0.00185086 Iteration 2 RMS(Cart)= 0.00062384 RMS(Int)= 0.00206786 Iteration 3 RMS(Cart)= 0.00029471 RMS(Int)= 0.00229624 Iteration 4 RMS(Cart)= 0.00013901 RMS(Int)= 0.00242391 Iteration 5 RMS(Cart)= 0.00006552 RMS(Int)= 0.00248774 Iteration 6 RMS(Cart)= 0.00003087 RMS(Int)= 0.00251855 Iteration 7 RMS(Cart)= 0.00001455 RMS(Int)= 0.00253323 Iteration 8 RMS(Cart)= 0.00000685 RMS(Int)= 0.00254017 Iteration 9 RMS(Cart)= 0.00000323 RMS(Int)= 0.00254345 Iteration 10 RMS(Cart)= 0.00000152 RMS(Int)= 0.00254500 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00254573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.306905 0.000000 -0.058519 2 8 0 0.048512 -0.000000 0.846074 3 1 0 0.939472 -0.000000 0.457748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.971910 0.000000 3 H 1.349069 0.971910 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 576.6273673 551.0533181 281.7751764 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1037960321 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.64D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001974 -0.000000 -0.004765 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4518604712 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.027683464 0.000000000 0.008515602 2 8 0.014129603 0.000000000 -0.034111912 3 1 0.013553860 -0.000000000 0.025596310 ------------------------------------------------------------------- Cartesian Forces: Max 0.034111912 RMS 0.018381863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026969932 RMS 0.018574532 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 201 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 R3 A1 R1 0.51217 R2 -0.08723 0.28554 R3 -0.03577 -0.08721 0.51216 A1 -0.07356 -0.03007 -0.07355 0.19549 ITU= 0 Eigenvalues --- 0.25942 0.547931000.000001000.00000 RFO step: Lambda=-1.89684410D-05 EMin= 2.59416981D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83664 -0.01149 0.00000 0.00431 0.00431 1.84096 R2 2.54937 0.01972 0.00000 0.00599 0.00599 2.55536 R3 1.83664 -0.01149 0.00000 0.00431 0.00431 1.84096 A1 1.53414 0.02697 0.00000 0.00000 0.00000 1.53414 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.003163 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-9.522464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.308160 0.000000 -0.059631 2 8 0 0.048092 -0.000000 0.847087 3 1 0 0.941146 -0.000000 0.457848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.974193 0.000000 3 H 1.352239 0.974193 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 573.9281141 548.4729824 280.4559488 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0824597978 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000555 0.000000 0.001339 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4518699792 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.026625899 0.000000000 0.010458613 2 8 0.015193847 -0.000000000 -0.036681083 3 1 0.011432052 -0.000000000 0.026222470 ------------------------------------------------------------------- Cartesian Forces: Max 0.036681083 RMS 0.018894401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027793169 RMS 0.019128503 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 67 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.51D-06 DEPred=-9.52D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5651D-02 Trust test= 9.98D-01 RLast= 8.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51238 R2 -0.08746 0.28518 R3 -0.03556 -0.08744 0.51236 A1 -0.07434 -0.03037 -0.07433 0.19627 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25914 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.59140081D-01 Quartic linear search produced a step of 0.00325. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84096 -0.01302 0.00001 -0.00000 0.00001 1.84097 R2 2.55536 0.01876 0.00002 0.00000 0.00002 2.55538 R3 1.84096 -0.01302 0.00001 0.00000 0.00001 1.84097 A1 1.53414 0.02779 0.00000 0.00000 0.00000 1.53414 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.813180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9742 -DE/DX = -0.013 ! ! R2 R(1,3) 1.3522 -DE/DX = 0.0188 ! ! R3 R(2,3) 0.9742 -DE/DX = -0.013 ! ! A1 A(1,2,3) 87.9 -DE/DX = 0.0278 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00278109 RMS(Int)= 0.00389205 Iteration 2 RMS(Cart)= 0.00000923 RMS(Int)= 0.00389202 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00389202 Iteration 1 RMS(Cart)= 0.00131044 RMS(Int)= 0.00182485 Iteration 2 RMS(Cart)= 0.00061522 RMS(Int)= 0.00203860 Iteration 3 RMS(Cart)= 0.00028790 RMS(Int)= 0.00226116 Iteration 4 RMS(Cart)= 0.00013452 RMS(Int)= 0.00238425 Iteration 5 RMS(Cart)= 0.00006281 RMS(Int)= 0.00244517 Iteration 6 RMS(Cart)= 0.00002932 RMS(Int)= 0.00247429 Iteration 7 RMS(Cart)= 0.00001368 RMS(Int)= 0.00248802 Iteration 8 RMS(Cart)= 0.00000638 RMS(Int)= 0.00249445 Iteration 9 RMS(Cart)= 0.00000298 RMS(Int)= 0.00249746 Iteration 10 RMS(Cart)= 0.00000139 RMS(Int)= 0.00249887 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00249953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.310769 0.000000 -0.058603 2 8 0 0.049584 -0.000000 0.843486 3 1 0 0.942264 -0.000000 0.460420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.971400 0.000000 3 H 1.356273 0.971399 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 583.6175234 545.2151977 281.8815733 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1062912681 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001973 0.000000 -0.004763 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4524455154 A.U. after 7 cycles NFock= 7 Conv=0.82D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.026538022 -0.000000000 0.008234892 2 8 0.013595624 0.000000000 -0.032822712 3 1 0.012942398 -0.000000000 0.024587820 ------------------------------------------------------------------- Cartesian Forces: Max 0.032822712 RMS 0.017658231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026031742 RMS 0.017856112 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 201 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 R3 A1 R1 0.51238 R2 -0.08746 0.28518 R3 -0.03556 -0.08744 0.51236 A1 -0.07434 -0.03037 -0.07433 0.19627 ITU= 0 Eigenvalues --- 0.25857 0.547931000.000001000.00000 RFO step: Lambda=-1.89137584D-05 EMin= 2.58568256D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83568 -0.01098 0.00000 0.00430 0.00430 1.83998 R2 2.56298 0.01888 0.00000 0.00601 0.00601 2.56899 R3 1.83568 -0.01098 0.00000 0.00430 0.00430 1.83998 A1 1.54549 0.02603 0.00000 0.00000 0.00000 1.54549 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.003169 0.001800 NO RMS Displacement 0.002469 0.001200 NO Predicted change in Energy=-9.489875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.312030 0.000000 -0.059713 2 8 0 0.049168 -0.000000 0.844490 3 1 0 0.943941 -0.000000 0.460527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.973677 0.000000 3 H 1.359452 0.973676 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 580.8913622 542.6677094 280.5646743 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0849949503 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000550 -0.000000 0.001328 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4524549913 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.025475845 -0.000000000 0.010173843 2 8 0.014655637 -0.000000000 -0.035381691 3 1 0.010820208 0.000000000 0.025207847 ------------------------------------------------------------------- Cartesian Forces: Max 0.035381691 RMS 0.018171070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026858067 RMS 0.018387562 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 68 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.48D-06 DEPred=-9.49D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5656D-02 Trust test= 9.99D-01 RLast= 8.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50757 R2 -0.08572 0.28947 R3 -0.04036 -0.08570 0.50756 A1 -0.07341 -0.03241 -0.07340 0.19668 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25828 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.58278855D-01 Quartic linear search produced a step of 0.00302. Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83998 -0.01248 0.00001 -0.00000 0.00001 1.84000 R2 2.56899 0.01788 0.00002 0.00000 0.00002 2.56901 R3 1.83998 -0.01248 0.00001 0.00000 0.00001 1.83999 A1 1.54549 0.02686 0.00000 0.00000 0.00000 1.54549 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.547924D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9737 -DE/DX = -0.0125 ! ! R2 R(1,3) 1.3595 -DE/DX = 0.0179 ! ! R3 R(2,3) 0.9737 -DE/DX = -0.0125 ! ! A1 A(1,2,3) 88.55 -DE/DX = 0.0269 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00279491 RMS(Int)= 0.00387357 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00387354 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00387354 Iteration 1 RMS(Cart)= 0.00130446 RMS(Int)= 0.00179889 Iteration 2 RMS(Cart)= 0.00060657 RMS(Int)= 0.00200935 Iteration 3 RMS(Cart)= 0.00028113 RMS(Int)= 0.00222615 Iteration 4 RMS(Cart)= 0.00013010 RMS(Int)= 0.00234477 Iteration 5 RMS(Cart)= 0.00006017 RMS(Int)= 0.00240286 Iteration 6 RMS(Cart)= 0.00002781 RMS(Int)= 0.00243035 Iteration 7 RMS(Cart)= 0.00001286 RMS(Int)= 0.00244319 Iteration 8 RMS(Cart)= 0.00000594 RMS(Int)= 0.00244915 Iteration 9 RMS(Cart)= 0.00000275 RMS(Int)= 0.00245191 Iteration 10 RMS(Cart)= 0.00000127 RMS(Int)= 0.00245319 Iteration 11 RMS(Cart)= 0.00000059 RMS(Int)= 0.00245378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.314617 0.000000 -0.058676 2 8 0 0.050659 -0.000000 0.840890 3 1 0 0.945036 -0.000000 0.463089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.970899 0.000000 3 H 1.363439 0.970899 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 590.7546955 539.4993354 281.9824189 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1087341089 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001972 0.000000 -0.004762 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4530058255 A.U. after 7 cycles NFock= 7 Conv=0.82D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.025402968 0.000000000 0.007944674 2 8 0.013057968 0.000000000 -0.031524638 3 1 0.012345000 -0.000000000 0.023579964 ------------------------------------------------------------------- Cartesian Forces: Max 0.031524638 RMS 0.016935025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025083586 RMS 0.017137031 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 201 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 R3 A1 R1 0.50757 R2 -0.08572 0.28947 R3 -0.04036 -0.08570 0.50756 A1 -0.07341 -0.03241 -0.07340 0.19668 ITU= 0 Eigenvalues --- 0.25776 0.547931000.000001000.00000 RFO step: Lambda=-1.88468220D-05 EMin= 2.57757863D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83473 -0.01048 0.00000 0.00429 0.00429 1.83902 R2 2.57653 0.01805 0.00000 0.00602 0.00603 2.58255 R3 1.83473 -0.01048 0.00000 0.00429 0.00429 1.83902 A1 1.55683 0.02508 0.00000 0.00000 0.00000 1.55683 Item Value Threshold Converged? Maximum Force 0.001553 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.003173 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-9.451756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.315883 0.000000 -0.059784 2 8 0 0.050247 -0.000000 0.841885 3 1 0 0.946715 -0.000000 0.463202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.973169 0.000000 3 H 1.366627 0.973169 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 588.0021495 536.9849759 280.6683854 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0874860921 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000545 0.000000 0.001317 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4530152655 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.024336540 -0.000000000 0.009878682 2 8 0.014113227 -0.000000000 -0.034072167 3 1 0.010223313 0.000000000 0.024193485 ------------------------------------------------------------------- Cartesian Forces: Max 0.034072167 RMS 0.017447674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025916172 RMS 0.017669203 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 69 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.44D-06 DEPred=-9.45D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5651D-02 Trust test= 9.99D-01 RLast= 8.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50789 R2 -0.08600 0.28894 R3 -0.04004 -0.08598 0.50787 A1 -0.07414 -0.03263 -0.07413 0.19740 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25741 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.57414232D-01 Quartic linear search produced a step of 0.00299. Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83902 -0.01197 0.00001 -0.00000 0.00001 1.83904 R2 2.58255 0.01705 0.00002 0.00000 0.00002 2.58257 R3 1.83902 -0.01197 0.00001 0.00000 0.00001 1.83904 A1 1.55683 0.02592 0.00000 0.00000 0.00000 1.55683 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.320023D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9732 -DE/DX = -0.012 ! ! R2 R(1,3) 1.3666 -DE/DX = 0.017 ! ! R3 R(2,3) 0.9732 -DE/DX = -0.012 ! ! A1 A(1,2,3) 89.2 -DE/DX = 0.0259 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00280874 RMS(Int)= 0.00385495 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00385492 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00385492 Iteration 1 RMS(Cart)= 0.00129833 RMS(Int)= 0.00177297 Iteration 2 RMS(Cart)= 0.00059789 RMS(Int)= 0.00198014 Iteration 3 RMS(Cart)= 0.00027443 RMS(Int)= 0.00219123 Iteration 4 RMS(Cart)= 0.00012577 RMS(Int)= 0.00230546 Iteration 5 RMS(Cart)= 0.00005760 RMS(Int)= 0.00236082 Iteration 6 RMS(Cart)= 0.00002637 RMS(Int)= 0.00238676 Iteration 7 RMS(Cart)= 0.00001207 RMS(Int)= 0.00239875 Iteration 8 RMS(Cart)= 0.00000553 RMS(Int)= 0.00240426 Iteration 9 RMS(Cart)= 0.00000253 RMS(Int)= 0.00240679 Iteration 10 RMS(Cart)= 0.00000116 RMS(Int)= 0.00240794 Iteration 11 RMS(Cart)= 0.00000053 RMS(Int)= 0.00240847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.318448 0.000000 -0.058738 2 8 0 0.051737 -0.000000 0.838287 3 1 0 0.947790 -0.000000 0.465754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.970408 0.000000 3 H 1.370566 0.970408 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 598.0433239 533.9026212 282.0778674 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1111259170 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001971 -0.000000 -0.004760 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4535415793 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.024278475 -0.000000000 0.007645142 2 8 0.012516825 0.000000000 -0.030218146 3 1 0.011761650 0.000000000 0.022573004 ------------------------------------------------------------------- Cartesian Forces: Max 0.030218146 RMS 0.016212398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024125648 RMS 0.016417429 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 201 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 R3 A1 R1 0.50789 R2 -0.08600 0.28894 R3 -0.04004 -0.08598 0.50787 A1 -0.07414 -0.03263 -0.07413 0.19740 ITU= 0 Eigenvalues --- 0.25690 0.547931000.000001000.00000 RFO step: Lambda=-1.87739821D-05 EMin= 2.56899729D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83381 -0.00998 0.00000 0.00428 0.00428 1.83808 R2 2.58999 0.01723 0.00000 0.00604 0.00604 2.59604 R3 1.83381 -0.00998 0.00000 0.00428 0.00428 1.83808 A1 1.56818 0.02413 0.00000 0.00000 0.00000 1.56818 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.003177 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-9.411294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.319720 0.000000 -0.059843 2 8 0 0.051328 -0.000000 0.839274 3 1 0 0.949471 -0.000000 0.465873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.972671 0.000000 3 H 1.373763 0.972671 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 595.2640088 531.4208296 280.7667971 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0899274855 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000541 -0.000000 0.001305 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4535509794 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.023207809 -0.000000000 0.009573966 2 8 0.013567161 0.000000000 -0.032753823 3 1 0.009640648 -0.000000000 0.023179857 ------------------------------------------------------------------- Cartesian Forces: Max 0.032753823 RMS 0.016724539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024964228 RMS 0.016950039 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 70 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.40D-06 DEPred=-9.41D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-03 DXNew= 8.4853D-01 2.5644D-02 Trust test= 9.99D-01 RLast= 8.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50819 R2 -0.08628 0.28843 R3 -0.03975 -0.08626 0.50816 A1 -0.07486 -0.03285 -0.07485 0.19811 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25655 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.56546038D-01 Quartic linear search produced a step of 0.00281. Iteration 1 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83808 -0.01146 0.00001 -0.00000 0.00001 1.83809 R2 2.59604 0.01623 0.00002 0.00000 0.00002 2.59605 R3 1.83808 -0.01146 0.00001 0.00000 0.00001 1.83809 A1 1.56818 0.02496 0.00000 0.00000 0.00000 1.56818 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.121459D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9727 -DE/DX = -0.0115 ! ! R2 R(1,3) 1.3738 -DE/DX = 0.0162 ! ! R3 R(2,3) 0.9727 -DE/DX = -0.0115 ! ! A1 A(1,2,3) 89.85 -DE/DX = 0.025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00282259 RMS(Int)= 0.00383618 Iteration 2 RMS(Cart)= 0.00000940 RMS(Int)= 0.00383615 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00383615 Iteration 1 RMS(Cart)= 0.00129204 RMS(Int)= 0.00174711 Iteration 2 RMS(Cart)= 0.00058917 RMS(Int)= 0.00195095 Iteration 3 RMS(Cart)= 0.00026777 RMS(Int)= 0.00215639 Iteration 4 RMS(Cart)= 0.00012152 RMS(Int)= 0.00226633 Iteration 5 RMS(Cart)= 0.00005511 RMS(Int)= 0.00231906 Iteration 6 RMS(Cart)= 0.00002498 RMS(Int)= 0.00234351 Iteration 7 RMS(Cart)= 0.00001132 RMS(Int)= 0.00235469 Iteration 8 RMS(Cart)= 0.00000513 RMS(Int)= 0.00235979 Iteration 9 RMS(Cart)= 0.00000233 RMS(Int)= 0.00236210 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00236315 Iteration 11 RMS(Cart)= 0.00000048 RMS(Int)= 0.00236362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.322263 0.000000 -0.058790 2 8 0 0.052818 -0.000000 0.835678 3 1 0 0.950524 -0.000000 0.468416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.969927 0.000000 3 H 1.377655 0.969927 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 605.4880473 528.4220829 282.1680895 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1134683421 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001971 -0.000000 -0.004757 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4540529556 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.023164722 0.000000000 0.007336463 2 8 0.011972366 -0.000000000 -0.028903652 3 1 0.011192356 0.000000000 0.021567188 ------------------------------------------------------------------- Cartesian Forces: Max 0.028903652 RMS 0.015490496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023158105 RMS 0.015697439 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 201 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 R3 A1 R1 0.50819 R2 -0.08628 0.28843 R3 -0.03975 -0.08626 0.50816 A1 -0.07486 -0.03285 -0.07485 0.19811 ITU= 0 Eigenvalues --- 0.25604 0.547931000.000001000.00000 RFO step: Lambda=-1.86926197D-05 EMin= 2.56038133D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83290 -0.00947 0.00000 0.00426 0.00426 1.83716 R2 2.60339 0.01643 0.00000 0.00605 0.00605 2.60945 R3 1.83290 -0.00947 0.00000 0.00426 0.00426 1.83716 A1 1.57952 0.02316 0.00000 0.00000 0.00000 1.57952 Item Value Threshold Converged? Maximum Force 0.001550 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.002466 0.001200 NO Predicted change in Energy=-9.367078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.323541 0.000000 -0.059892 2 8 0 0.052413 -0.000000 0.836656 3 1 0 0.952207 -0.000000 0.468540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.972183 0.000000 3 H 1.380859 0.972182 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 602.6820060 525.9726947 280.8602831 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0923240772 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000536 -0.000000 0.001294 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4540623120 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.022090004 -0.000000000 0.009259569 2 8 0.013017450 0.000000000 -0.031426690 3 1 0.009072553 0.000000000 0.022167122 ------------------------------------------------------------------- Cartesian Forces: Max 0.031426690 RMS 0.016001706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024002280 RMS 0.016230104 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 71 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.36D-06 DEPred=-9.37D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 8.4853D-01 2.5631D-02 Trust test= 9.99D-01 RLast= 8.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50846 R2 -0.08655 0.28793 R3 -0.03948 -0.08653 0.50843 A1 -0.07556 -0.03307 -0.07554 0.19882 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25568 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.55675112D-01 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83716 -0.01095 0.00001 -0.00000 0.00001 1.83717 R2 2.60945 0.01542 0.00002 0.00000 0.00002 2.60946 R3 1.83716 -0.01095 0.00001 0.00000 0.00001 1.83717 A1 1.57952 0.02400 0.00000 0.00000 0.00000 1.57952 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-9.495655D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9722 -DE/DX = -0.0109 ! ! R2 R(1,3) 1.3809 -DE/DX = 0.0154 ! ! R3 R(2,3) 0.9722 -DE/DX = -0.0109 ! ! A1 A(1,2,3) 90.5 -DE/DX = 0.024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00283646 RMS(Int)= 0.00381727 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00381725 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00381725 Iteration 1 RMS(Cart)= 0.00128560 RMS(Int)= 0.00172130 Iteration 2 RMS(Cart)= 0.00058043 RMS(Int)= 0.00192181 Iteration 3 RMS(Cart)= 0.00026118 RMS(Int)= 0.00212165 Iteration 4 RMS(Cart)= 0.00011735 RMS(Int)= 0.00222741 Iteration 5 RMS(Cart)= 0.00005269 RMS(Int)= 0.00227759 Iteration 6 RMS(Cart)= 0.00002365 RMS(Int)= 0.00230061 Iteration 7 RMS(Cart)= 0.00001061 RMS(Int)= 0.00231104 Iteration 8 RMS(Cart)= 0.00000476 RMS(Int)= 0.00231574 Iteration 9 RMS(Cart)= 0.00000214 RMS(Int)= 0.00231785 Iteration 10 RMS(Cart)= 0.00000096 RMS(Int)= 0.00231880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.326062 0.000000 -0.058831 2 8 0 0.053902 -0.000000 0.833061 3 1 0 0.953239 -0.000000 0.471073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.969455 0.000000 3 H 1.384705 0.969455 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 613.0927754 523.0550688 282.2531288 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1157609189 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.64D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001969 0.000000 -0.004755 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4545400971 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.022061877 0.000000000 0.007019009 2 8 0.011424900 -0.000000000 -0.027581906 3 1 0.010636977 -0.000000000 0.020562897 ------------------------------------------------------------------- Cartesian Forces: Max 0.027581906 RMS 0.014769567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022181293 RMS 0.014977302 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 201 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 R3 A1 R1 0.50846 R2 -0.08655 0.28793 R3 -0.03948 -0.08653 0.50843 A1 -0.07556 -0.03307 -0.07554 0.19882 ITU= 0 Eigenvalues --- 0.25517 0.547931000.000001000.00000 RFO step: Lambda=-1.85999382D-05 EMin= 2.55173946D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83200 -0.00897 0.00000 0.00425 0.00425 1.83625 R2 2.61671 0.01563 0.00000 0.00607 0.00607 2.62278 R3 1.83200 -0.00897 0.00000 0.00425 0.00425 1.83625 A1 1.59087 0.02218 0.00000 0.00000 0.00000 1.59087 Item Value Threshold Converged? Maximum Force 0.001548 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.003182 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-9.339380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.327344 0.000000 -0.059929 2 8 0 0.053501 -0.000000 0.834030 3 1 0 0.954923 0.000000 0.471203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.971703 0.000000 3 H 1.387916 0.971702 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 610.2607597 520.6379762 280.9490512 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0946781083 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000531 -0.000000 0.001281 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4545494263 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020983381 0.000000000 0.008935609 2 8 0.012464256 0.000000000 -0.030091158 3 1 0.008519126 -0.000000000 0.021155548 ------------------------------------------------------------------- Cartesian Forces: Max 0.030091158 RMS 0.015279309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023035918 RMS 0.015529314 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 72 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.33D-06 DEPred=-9.34D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 8.4853D-01 2.5611D-02 Trust test= 9.99D-01 RLast= 8.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51298 R2 -0.08837 0.28346 R3 -0.03496 -0.08836 0.51295 A1 -0.07790 -0.03185 -0.07788 0.20002 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25480 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.54801913D-01 Quartic linear search produced a step of 0.00377. Iteration 1 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83625 -0.01047 0.00002 -0.00000 0.00002 1.83627 R2 2.62278 0.01466 0.00002 0.00000 0.00002 2.62280 R3 1.83625 -0.01047 0.00002 0.00000 0.00002 1.83627 A1 1.59087 0.02304 0.00000 0.00000 0.00000 1.59087 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.783746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9717 -DE/DX = -0.0105 ! ! R2 R(1,3) 1.3879 -DE/DX = 0.0147 ! ! R3 R(2,3) 0.9717 -DE/DX = -0.0105 ! ! A1 A(1,2,3) 91.15 -DE/DX = 0.023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00285044 RMS(Int)= 0.00379837 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00379834 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00379834 Iteration 1 RMS(Cart)= 0.00127899 RMS(Int)= 0.00169555 Iteration 2 RMS(Cart)= 0.00057165 RMS(Int)= 0.00189271 Iteration 3 RMS(Cart)= 0.00025465 RMS(Int)= 0.00208701 Iteration 4 RMS(Cart)= 0.00011326 RMS(Int)= 0.00218868 Iteration 5 RMS(Cart)= 0.00005034 RMS(Int)= 0.00223639 Iteration 6 RMS(Cart)= 0.00002237 RMS(Int)= 0.00225806 Iteration 7 RMS(Cart)= 0.00000994 RMS(Int)= 0.00226777 Iteration 8 RMS(Cart)= 0.00000442 RMS(Int)= 0.00227210 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00227403 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00227489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.329846 0.000000 -0.058861 2 8 0 0.054988 -0.000000 0.830438 3 1 0 0.955936 0.000000 0.473727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.968995 0.000000 3 H 1.391720 0.968995 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 620.8610061 517.7955300 282.3318916 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1179850742 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.64D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001968 -0.000000 -0.004751 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4550032884 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.020968850 0.000000000 0.006694773 2 8 0.010875518 0.000000000 -0.026255543 3 1 0.010093332 -0.000000000 0.019560770 ------------------------------------------------------------------- Cartesian Forces: Max 0.026255543 RMS 0.014050078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021196071 RMS 0.014257527 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 201 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 R3 A1 R1 0.51298 R2 -0.08837 0.28346 R3 -0.03496 -0.08836 0.51295 A1 -0.07790 -0.03185 -0.07788 0.20002 ITU= 0 Eigenvalues --- 0.25427 0.547931000.000001000.00000 RFO step: Lambda=-1.84626977D-05 EMin= 2.54273096D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83113 -0.00847 0.00000 0.00423 0.00423 1.83536 R2 2.62997 0.01484 0.00000 0.00607 0.00607 2.63604 R3 1.83113 -0.00847 0.00000 0.00423 0.00423 1.83536 A1 1.60221 0.02120 0.00000 0.00000 0.00000 1.60221 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in Energy=-9.265169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.331131 0.000000 -0.059955 2 8 0 0.054591 -0.000000 0.831397 3 1 0 0.957619 0.000000 0.473862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.971231 0.000000 3 H 1.394933 0.971231 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 618.0051743 515.4129007 281.0329627 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0969863353 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000525 -0.000000 0.001268 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4550125427 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019887772 0.000000000 0.008602689 2 8 0.011907953 -0.000000000 -0.028748133 3 1 0.007979819 0.000000000 0.020145443 ------------------------------------------------------------------- Cartesian Forces: Max 0.028748133 RMS 0.014557551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022054836 RMS 0.014807461 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 73 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.25D-06 DEPred=-9.27D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.52D-03 DXNew= 8.4853D-01 2.5562D-02 Trust test= 9.99D-01 RLast= 8.52D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51303 R2 -0.08856 0.28320 R3 -0.03491 -0.08855 0.51300 A1 -0.07853 -0.03214 -0.07851 0.20073 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25392 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.53924581D-01 Quartic linear search produced a step of 0.00338. Iteration 1 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83536 -0.00996 0.00001 -0.00000 0.00001 1.83538 R2 2.63604 0.01387 0.00002 0.00000 0.00002 2.63606 R3 1.83536 -0.00996 0.00001 0.00000 0.00001 1.83538 A1 1.60221 0.02205 0.00000 0.00000 0.00000 1.60221 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.513284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9712 -DE/DX = -0.01 ! ! R2 R(1,3) 1.3949 -DE/DX = 0.0139 ! ! R3 R(2,3) 0.9712 -DE/DX = -0.01 ! ! A1 A(1,2,3) 91.8 -DE/DX = 0.0221 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00286432 RMS(Int)= 0.00377916 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00377913 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00377913 Iteration 1 RMS(Cart)= 0.00127224 RMS(Int)= 0.00166987 Iteration 2 RMS(Cart)= 0.00056285 RMS(Int)= 0.00186366 Iteration 3 RMS(Cart)= 0.00024818 RMS(Int)= 0.00205249 Iteration 4 RMS(Cart)= 0.00010926 RMS(Int)= 0.00215017 Iteration 5 RMS(Cart)= 0.00004807 RMS(Int)= 0.00219551 Iteration 6 RMS(Cart)= 0.00002114 RMS(Int)= 0.00221588 Iteration 7 RMS(Cart)= 0.00000930 RMS(Int)= 0.00222491 Iteration 8 RMS(Cart)= 0.00000409 RMS(Int)= 0.00222890 Iteration 9 RMS(Cart)= 0.00000180 RMS(Int)= 0.00223066 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00223143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.333611 0.000000 -0.058880 2 8 0 0.056078 -0.000000 0.827807 3 1 0 0.958612 0.000000 0.476376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.968540 0.000000 3 H 1.398691 0.968540 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 628.8039051 512.6469036 282.4075926 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1201915778 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001967 -0.000000 -0.004749 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4554426234 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.019888452 -0.000000000 0.006359444 2 8 0.010321990 0.000000000 -0.024919187 3 1 0.009566462 0.000000000 0.018559743 ------------------------------------------------------------------- Cartesian Forces: Max 0.024919187 RMS 0.013331182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020200685 RMS 0.013537119 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 201 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 R3 A1 R1 0.51303 R2 -0.08856 0.28320 R3 -0.03491 -0.08855 0.51300 A1 -0.07853 -0.03214 -0.07851 0.20073 ITU= 0 Eigenvalues --- 0.25340 0.547931000.000001000.00000 RFO step: Lambda=-1.83638372D-05 EMin= 2.53404589D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245727 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83028 -0.00797 0.00000 0.00421 0.00421 1.83449 R2 2.64314 0.01406 0.00000 0.00608 0.00608 2.64923 R3 1.83028 -0.00797 0.00000 0.00421 0.00421 1.83449 A1 1.61356 0.02020 0.00000 0.00000 0.00000 1.61356 Item Value Threshold Converged? Maximum Force 0.001541 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-9.210791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.334901 0.000000 -0.059970 2 8 0 0.055685 -0.000000 0.828756 3 1 0 0.960295 0.000000 0.476517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.970768 0.000000 3 H 1.401910 0.970768 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 625.9209232 510.2957029 281.1125538 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0992563495 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000520 -0.000000 0.001256 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4554518237 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018803702 -0.000000000 0.008260445 2 8 0.011348439 0.000000000 -0.027397363 3 1 0.007455263 0.000000000 0.019136919 ------------------------------------------------------------------- Cartesian Forces: Max 0.027397363 RMS 0.013836423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021064160 RMS 0.014085125 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 74 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.20D-06 DEPred=-9.21D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-03 DXNew= 8.4853D-01 2.5537D-02 Trust test= 9.99D-01 RLast= 8.51D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51306 R2 -0.08874 0.28295 R3 -0.03488 -0.08873 0.51302 A1 -0.07913 -0.03243 -0.07912 0.20143 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25305 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.53048869D-01 Quartic linear search produced a step of 0.00314. Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83449 -0.00945 0.00001 -0.00000 0.00001 1.83450 R2 2.64923 0.01309 0.00002 0.00000 0.00002 2.64924 R3 1.83449 -0.00945 0.00001 0.00000 0.00001 1.83450 A1 1.61356 0.02106 0.00000 0.00000 0.00000 1.61356 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.279281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9708 -DE/DX = -0.0094 ! ! R2 R(1,3) 1.4019 -DE/DX = 0.0131 ! ! R3 R(2,3) 0.9708 -DE/DX = -0.0094 ! ! A1 A(1,2,3) 92.45 -DE/DX = 0.0211 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00287821 RMS(Int)= 0.00375981 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00375978 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00375978 Iteration 1 RMS(Cart)= 0.00126533 RMS(Int)= 0.00164425 Iteration 2 RMS(Cart)= 0.00055404 RMS(Int)= 0.00183467 Iteration 3 RMS(Cart)= 0.00024177 RMS(Int)= 0.00201809 Iteration 4 RMS(Cart)= 0.00010535 RMS(Int)= 0.00211187 Iteration 5 RMS(Cart)= 0.00004587 RMS(Int)= 0.00215493 Iteration 6 RMS(Cart)= 0.00001997 RMS(Int)= 0.00217406 Iteration 7 RMS(Cart)= 0.00000869 RMS(Int)= 0.00218246 Iteration 8 RMS(Cart)= 0.00000378 RMS(Int)= 0.00218613 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00218773 Iteration 10 RMS(Cart)= 0.00000072 RMS(Int)= 0.00218843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.337359 0.000000 -0.058886 2 8 0 0.057171 -0.000000 0.825168 3 1 0 0.961267 0.000000 0.479022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.968094 0.000000 3 H 1.405623 0.968094 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 636.9230775 507.6033911 282.4786695 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1223541602 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001966 0.000000 -0.004747 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4558583110 A.U. after 7 cycles NFock= 7 Conv=0.81D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.018819408 -0.000000000 0.006015736 2 8 0.009765862 0.000000000 -0.023576570 3 1 0.009053546 0.000000000 0.017560833 ------------------------------------------------------------------- Cartesian Forces: Max 0.023576570 RMS 0.012613641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019196457 RMS 0.012816901 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 201 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 R3 A1 R1 0.51306 R2 -0.08874 0.28295 R3 -0.03488 -0.08873 0.51302 A1 -0.07913 -0.03243 -0.07912 0.20143 ITU= 0 Eigenvalues --- 0.25254 0.547931000.000001000.00000 RFO step: Lambda=-1.82569579D-05 EMin= 2.52537742D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82943 -0.00748 0.00000 0.00419 0.00419 1.83363 R2 2.65624 0.01330 0.00000 0.00609 0.00609 2.66233 R3 1.82943 -0.00748 0.00000 0.00419 0.00419 1.83363 A1 1.62490 0.01920 0.00000 0.00000 0.00000 1.62490 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.001240 0.000300 NO Maximum Displacement 0.003182 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy=-9.153026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.338653 0.000000 -0.059973 2 8 0 0.056782 -0.000000 0.826108 3 1 0 0.962951 0.000000 0.479169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.970313 0.000000 3 H 1.408846 0.970313 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 634.0129997 505.2834722 281.1878188 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1014870177 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000515 -0.000000 0.001243 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4558674540 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017731195 -0.000000000 0.007909294 2 8 0.010786016 -0.000000000 -0.026039582 3 1 0.006945179 0.000000000 0.018130288 ------------------------------------------------------------------- Cartesian Forces: Max 0.026039582 RMS 0.013116118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020058279 RMS 0.013345246 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 75 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.14D-06 DEPred=-9.15D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.50D-03 DXNew= 8.4853D-01 2.5506D-02 Trust test= 9.99D-01 RLast= 8.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50939 R2 -0.08764 0.28617 R3 -0.03856 -0.08763 0.50935 A1 -0.07815 -0.03389 -0.07813 0.20155 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25217 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.52172562D-01 Quartic linear search produced a step of 0.00295. Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83363 -0.00892 0.00001 -0.00000 0.00001 1.83364 R2 2.66233 0.01229 0.00002 0.00000 0.00002 2.66235 R3 1.83363 -0.00892 0.00001 0.00000 0.00001 1.83364 A1 1.62490 0.02006 0.00000 0.00000 0.00000 1.62490 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.075526D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9703 -DE/DX = -0.0089 ! ! R2 R(1,3) 1.4088 -DE/DX = 0.0123 ! ! R3 R(2,3) 0.9703 -DE/DX = -0.0089 ! ! A1 A(1,2,3) 93.1 -DE/DX = 0.0201 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00289211 RMS(Int)= 0.00374031 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00374028 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00374028 Iteration 1 RMS(Cart)= 0.00125827 RMS(Int)= 0.00161871 Iteration 2 RMS(Cart)= 0.00054520 RMS(Int)= 0.00180574 Iteration 3 RMS(Cart)= 0.00023543 RMS(Int)= 0.00198383 Iteration 4 RMS(Cart)= 0.00010151 RMS(Int)= 0.00207381 Iteration 5 RMS(Cart)= 0.00004374 RMS(Int)= 0.00211466 Iteration 6 RMS(Cart)= 0.00001884 RMS(Int)= 0.00213262 Iteration 7 RMS(Cart)= 0.00000812 RMS(Int)= 0.00214042 Iteration 8 RMS(Cart)= 0.00000350 RMS(Int)= 0.00214379 Iteration 9 RMS(Cart)= 0.00000151 RMS(Int)= 0.00214524 Iteration 10 RMS(Cart)= 0.00000065 RMS(Int)= 0.00214587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.341091 0.000000 -0.058882 2 8 0 0.058267 -0.000000 0.822521 3 1 0 0.963902 0.000000 0.481664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.967656 0.000000 3 H 1.412514 0.967656 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 645.2240573 502.6624599 282.5452751 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1244742640 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001965 -0.000000 -0.004744 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4562505371 A.U. after 7 cycles NFock= 7 Conv=0.82D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.017761864 0.000000000 0.005663836 2 8 0.009207304 -0.000000000 -0.022228104 3 1 0.008554559 -0.000000000 0.016564268 ------------------------------------------------------------------- Cartesian Forces: Max 0.022228104 RMS 0.011897625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018183584 RMS 0.012097025 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 201 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 R3 A1 R1 0.50939 R2 -0.08764 0.28617 R3 -0.03856 -0.08763 0.50935 A1 -0.07815 -0.03389 -0.07813 0.20155 ITU= 0 Eigenvalues --- 0.25170 0.547931000.000001000.00000 RFO step: Lambda=-1.81406125D-05 EMin= 2.51698894D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82861 -0.00698 0.00000 0.00418 0.00418 1.83278 R2 2.66926 0.01254 0.00000 0.00610 0.00610 2.67536 R3 1.82860 -0.00698 0.00000 0.00418 0.00418 1.83278 A1 1.63625 0.01818 0.00000 0.00000 0.00000 1.63625 Item Value Threshold Converged? Maximum Force 0.001535 0.000450 NO RMS Force 0.001234 0.000300 NO Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-9.091056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.342389 0.000000 -0.059964 2 8 0 0.057882 -0.000000 0.823452 3 1 0 0.965585 0.000000 0.481816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.969866 0.000000 3 H 1.415741 0.969866 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 642.2872185 500.3738912 281.2590295 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1036817203 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.69D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000510 0.000000 0.001231 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4562596198 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016670504 0.000000000 0.007549249 2 8 0.010220765 0.000000000 -0.024674982 3 1 0.006449738 -0.000000000 0.017125733 ------------------------------------------------------------------- Cartesian Forces: Max 0.024674982 RMS 0.012396709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019049036 RMS 0.012623263 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 76 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.08D-06 DEPred=-9.09D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-03 DXNew= 8.4853D-01 2.5467D-02 Trust test= 9.99D-01 RLast= 8.49D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50955 R2 -0.08788 0.28575 R3 -0.03840 -0.08787 0.50951 A1 -0.07874 -0.03410 -0.07873 0.20221 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25130 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.51296351D-01 Quartic linear search produced a step of 0.00289. Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83278 -0.00841 0.00001 -0.00000 0.00001 1.83279 R2 2.67536 0.01153 0.00002 0.00000 0.00002 2.67538 R3 1.83278 -0.00841 0.00001 0.00000 0.00001 1.83279 A1 1.63625 0.01905 0.00000 0.00000 0.00000 1.63625 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-9.019847D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9699 -DE/DX = -0.0084 ! ! R2 R(1,3) 1.4157 -DE/DX = 0.0115 ! ! R3 R(2,3) 0.9699 -DE/DX = -0.0084 ! ! A1 A(1,2,3) 93.75 -DE/DX = 0.019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00290602 RMS(Int)= 0.00372067 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00372064 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00372064 Iteration 1 RMS(Cart)= 0.00125105 RMS(Int)= 0.00159324 Iteration 2 RMS(Cart)= 0.00053636 RMS(Int)= 0.00177688 Iteration 3 RMS(Cart)= 0.00022916 RMS(Int)= 0.00194970 Iteration 4 RMS(Cart)= 0.00009777 RMS(Int)= 0.00203598 Iteration 5 RMS(Cart)= 0.00004168 RMS(Int)= 0.00207471 Iteration 6 RMS(Cart)= 0.00001777 RMS(Int)= 0.00209155 Iteration 7 RMS(Cart)= 0.00000757 RMS(Int)= 0.00209878 Iteration 8 RMS(Cart)= 0.00000323 RMS(Int)= 0.00210188 Iteration 9 RMS(Cart)= 0.00000138 RMS(Int)= 0.00210320 Iteration 10 RMS(Cart)= 0.00000059 RMS(Int)= 0.00210376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.344805 0.000000 -0.058866 2 8 0 0.059367 -0.000000 0.819867 3 1 0 0.966517 0.000000 0.484302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.967226 0.000000 3 H 1.419365 0.967226 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 653.7125598 497.8216367 282.6075486 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1265531255 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001964 0.000000 -0.004741 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4566194889 A.U. after 7 cycles NFock= 7 Conv=0.82D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.016715949 0.000000000 0.005303940 2 8 0.008646500 -0.000000000 -0.020874220 3 1 0.008069448 -0.000000000 0.015570280 ------------------------------------------------------------------- Cartesian Forces: Max 0.020874220 RMS 0.011183318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017162271 RMS 0.011377657 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 201 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 R3 A1 R1 0.50955 R2 -0.08788 0.28575 R3 -0.03840 -0.08787 0.50951 A1 -0.07874 -0.03410 -0.07873 0.20221 ITU= 0 Eigenvalues --- 0.25083 0.547931000.000001000.00000 RFO step: Lambda=-1.80191295D-05 EMin= 2.50829765D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82779 -0.00649 0.00000 0.00416 0.00416 1.83195 R2 2.68221 0.01179 0.00000 0.00610 0.00610 2.68831 R3 1.82779 -0.00649 0.00000 0.00416 0.00416 1.83195 A1 1.64759 0.01716 0.00000 0.00000 0.00000 1.64759 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-9.027045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.346106 0.000000 -0.059944 2 8 0 0.058985 -0.000000 0.820788 3 1 0 0.968200 0.000000 0.484459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.969427 0.000000 3 H 1.422595 0.969427 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 650.7486202 495.5639556 281.3260250 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1058368473 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.70D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000505 0.000000 0.001218 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4566285080 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015621512 -0.000000000 0.007180952 2 8 0.009653108 -0.000000000 -0.023304575 3 1 0.005968404 0.000000000 0.016123623 ------------------------------------------------------------------- Cartesian Forces: Max 0.023304575 RMS 0.011678453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018031053 RMS 0.011901329 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 77 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.02D-06 DEPred=-9.03D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.48D-03 DXNew= 8.4853D-01 2.5425D-02 Trust test= 9.99D-01 RLast= 8.48D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50969 R2 -0.08811 0.28534 R3 -0.03825 -0.08810 0.50965 A1 -0.07932 -0.03430 -0.07930 0.20285 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.25042 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.50420360D-01 Quartic linear search produced a step of 0.00275. Iteration 1 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83195 -0.00791 0.00001 -0.00000 0.00001 1.83196 R2 2.68831 0.01079 0.00002 0.00000 0.00002 2.68833 R3 1.83195 -0.00791 0.00001 0.00000 0.00001 1.83196 A1 1.64759 0.01803 0.00000 0.00000 0.00000 1.64759 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-7.524715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9694 -DE/DX = -0.0079 ! ! R2 R(1,3) 1.4226 -DE/DX = 0.0108 ! ! R3 R(2,3) 0.9694 -DE/DX = -0.0079 ! ! A1 A(1,2,3) 94.4 -DE/DX = 0.018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00291993 RMS(Int)= 0.00370088 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00370085 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00370085 Iteration 1 RMS(Cart)= 0.00124368 RMS(Int)= 0.00156786 Iteration 2 RMS(Cart)= 0.00052750 RMS(Int)= 0.00174810 Iteration 3 RMS(Cart)= 0.00022296 RMS(Int)= 0.00191571 Iteration 4 RMS(Cart)= 0.00009410 RMS(Int)= 0.00199840 Iteration 5 RMS(Cart)= 0.00003969 RMS(Int)= 0.00203509 Iteration 6 RMS(Cart)= 0.00001674 RMS(Int)= 0.00205086 Iteration 7 RMS(Cart)= 0.00000706 RMS(Int)= 0.00205757 Iteration 8 RMS(Cart)= 0.00000298 RMS(Int)= 0.00206040 Iteration 9 RMS(Cart)= 0.00000125 RMS(Int)= 0.00206160 Iteration 10 RMS(Cart)= 0.00000053 RMS(Int)= 0.00206210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.348502 0.000000 -0.058838 2 8 0 0.060469 -0.000000 0.817206 3 1 0 0.969112 0.000000 0.486935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.966805 0.000000 3 H 1.426175 0.966805 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 662.3945524 493.0785530 282.6656422 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1285922085 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001963 -0.000000 -0.004738 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4569653547 A.U. after 7 cycles NFock= 7 Conv=0.83D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015681800 -0.000000000 0.004936234 2 8 0.008083610 0.000000000 -0.019515322 3 1 0.007598190 0.000000000 0.014579088 ------------------------------------------------------------------- Cartesian Forces: Max 0.019515322 RMS 0.010470913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016132720 RMS 0.010658969 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 201 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 R3 A1 R1 0.50969 R2 -0.08811 0.28534 R3 -0.03825 -0.08810 0.50965 A1 -0.07932 -0.03430 -0.07930 0.20285 ITU= 0 Eigenvalues --- 0.24996 0.547931000.000001000.00000 RFO step: Lambda=-1.78908532D-05 EMin= 2.49960908D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82700 -0.00600 0.00000 0.00414 0.00414 1.83114 R2 2.69508 0.01106 0.00000 0.00611 0.00611 2.70119 R3 1.82700 -0.00600 0.00000 0.00414 0.00414 1.83114 A1 1.65893 0.01613 0.00000 0.00000 0.00000 1.65894 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.003178 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-8.960076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349806 0.000000 -0.059912 2 8 0 0.060092 -0.000000 0.818117 3 1 0 0.970794 0.000000 0.487098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.968995 0.000000 3 H 1.429407 0.968995 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 659.4034870 490.8515491 281.3890945 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1079560924 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000499 -0.000000 0.001205 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4569743072 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014584478 -0.000000000 0.006804385 2 8 0.009083106 0.000000000 -0.021928510 3 1 0.005501372 -0.000000000 0.015124125 ------------------------------------------------------------------- Cartesian Forces: Max 0.021928510 RMS 0.010961414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017004435 RMS 0.011179501 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 78 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.95D-06 DEPred=-8.96D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 8.4853D-01 2.5379D-02 Trust test= 9.99D-01 RLast= 8.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50982 R2 -0.08835 0.28495 R3 -0.03813 -0.08834 0.50977 A1 -0.07987 -0.03450 -0.07985 0.20348 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24955 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.49545394D-01 Quartic linear search produced a step of 0.00262. Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83114 -0.00741 0.00001 -0.00000 0.00001 1.83115 R2 2.70119 0.01005 0.00002 0.00000 0.00002 2.70120 R3 1.83114 -0.00741 0.00001 0.00000 0.00001 1.83115 A1 1.65894 0.01700 0.00000 0.00000 0.00000 1.65894 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.245182D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.969 -DE/DX = -0.0074 ! ! R2 R(1,3) 1.4294 -DE/DX = 0.01 ! ! R3 R(2,3) 0.969 -DE/DX = -0.0074 ! ! A1 A(1,2,3) 95.05 -DE/DX = 0.017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00293385 RMS(Int)= 0.00368095 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00368092 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00368092 Iteration 1 RMS(Cart)= 0.00123615 RMS(Int)= 0.00154256 Iteration 2 RMS(Cart)= 0.00051863 RMS(Int)= 0.00171939 Iteration 3 RMS(Cart)= 0.00021684 RMS(Int)= 0.00188188 Iteration 4 RMS(Cart)= 0.00009053 RMS(Int)= 0.00196107 Iteration 5 RMS(Cart)= 0.00003777 RMS(Int)= 0.00199580 Iteration 6 RMS(Cart)= 0.00001576 RMS(Int)= 0.00201056 Iteration 7 RMS(Cart)= 0.00000657 RMS(Int)= 0.00201676 Iteration 8 RMS(Cart)= 0.00000274 RMS(Int)= 0.00201936 Iteration 9 RMS(Cart)= 0.00000114 RMS(Int)= 0.00202044 Iteration 10 RMS(Cart)= 0.00000048 RMS(Int)= 0.00202089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.352182 0.000000 -0.058799 2 8 0 0.061575 -0.000000 0.814537 3 1 0 0.971686 0.000000 0.489565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.966390 0.000000 3 H 1.432945 0.966390 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 671.2762160 488.4309032 282.7196997 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1305928571 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.70D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001962 0.000000 -0.004736 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4572883236 A.U. after 7 cycles NFock= 7 Conv=0.84D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.014659548 -0.000000000 0.004560905 2 8 0.007518810 0.000000000 -0.018151820 3 1 0.007140738 0.000000000 0.013590915 ------------------------------------------------------------------- Cartesian Forces: Max 0.018151820 RMS 0.009760626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015095143 RMS 0.009941151 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 201 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 R3 A1 R1 0.50982 R2 -0.08835 0.28495 R3 -0.03813 -0.08834 0.50977 A1 -0.07987 -0.03450 -0.07985 0.20348 ITU= 0 Eigenvalues --- 0.24909 0.547931000.000001000.00000 RFO step: Lambda=-1.77560915D-05 EMin= 2.49093121D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00243709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82621 -0.00551 0.00000 0.00412 0.00412 1.83033 R2 2.70787 0.01033 0.00000 0.00611 0.00611 2.71398 R3 1.82621 -0.00551 0.00000 0.00412 0.00412 1.83033 A1 1.67028 0.01510 0.00000 0.00000 0.00000 1.67028 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.003175 0.001800 NO RMS Displacement 0.002437 0.001200 NO Predicted change in Energy=-8.890253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.353489 0.000000 -0.059868 2 8 0 0.061201 -0.000000 0.815438 3 1 0 0.973367 0.000000 0.489733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.968570 0.000000 3 H 1.436178 0.968571 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 668.2579879 486.2343588 281.4483744 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1100406858 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.72D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000494 -0.000000 0.001192 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4572972067 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013559533 -0.000000000 0.006419753 2 8 0.008510943 0.000000000 -0.020547224 3 1 0.005048591 -0.000000000 0.014127471 ------------------------------------------------------------------- Cartesian Forces: Max 0.020547224 RMS 0.010245717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015969398 RMS 0.010457905 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 79 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.88D-06 DEPred=-8.89D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.44D-03 DXNew= 8.4853D-01 2.5327D-02 Trust test= 9.99D-01 RLast= 8.44D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50992 R2 -0.08857 0.28457 R3 -0.03803 -0.08856 0.50987 A1 -0.08040 -0.03469 -0.08038 0.20410 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24867 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.48671963D-01 Quartic linear search produced a step of 0.00251. Iteration 1 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83033 -0.00691 0.00001 0.00000 0.00001 1.83034 R2 2.71398 0.00933 0.00002 0.00000 0.00002 2.71400 R3 1.83033 -0.00691 0.00001 -0.00000 0.00001 1.83034 A1 1.67028 0.01597 0.00000 0.00000 0.00000 1.67028 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-5.154299D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9686 -DE/DX = -0.0069 ! ! R2 R(1,3) 1.4362 -DE/DX = 0.0093 ! ! R3 R(2,3) 0.9686 -DE/DX = -0.0069 ! ! A1 A(1,2,3) 95.7 -DE/DX = 0.016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00294778 RMS(Int)= 0.00366087 Iteration 2 RMS(Cart)= 0.00000985 RMS(Int)= 0.00366084 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00366084 Iteration 1 RMS(Cart)= 0.00122847 RMS(Int)= 0.00151735 Iteration 2 RMS(Cart)= 0.00050975 RMS(Int)= 0.00169078 Iteration 3 RMS(Cart)= 0.00021079 RMS(Int)= 0.00184821 Iteration 4 RMS(Cart)= 0.00008704 RMS(Int)= 0.00192399 Iteration 5 RMS(Cart)= 0.00003592 RMS(Int)= 0.00195684 Iteration 6 RMS(Cart)= 0.00001482 RMS(Int)= 0.00197064 Iteration 7 RMS(Cart)= 0.00000611 RMS(Int)= 0.00197638 Iteration 8 RMS(Cart)= 0.00000252 RMS(Int)= 0.00197875 Iteration 9 RMS(Cart)= 0.00000104 RMS(Int)= 0.00197973 Iteration 10 RMS(Cart)= 0.00000043 RMS(Int)= 0.00198014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.355844 0.000000 -0.058748 2 8 0 0.062683 -0.000000 0.811860 3 1 0 0.974240 0.000000 0.492191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.965984 0.000000 3 H 1.439673 0.965984 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 680.3639699 483.8764533 282.7698628 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1325563947 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001960 -0.000000 -0.004733 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4575885863 A.U. after 7 cycles NFock= 7 Conv=0.85D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.013649319 0.000000000 0.004178148 2 8 0.006952274 -0.000000000 -0.016784130 3 1 0.006697045 -0.000000000 0.012605983 ------------------------------------------------------------------- Cartesian Forces: Max 0.016784130 RMS 0.009052705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014049758 RMS 0.009224416 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 201 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 R3 A1 R1 0.50992 R2 -0.08857 0.28457 R3 -0.03803 -0.08856 0.50987 A1 -0.08040 -0.03469 -0.08038 0.20410 ITU= 0 Eigenvalues --- 0.24823 0.547931000.000001000.00000 RFO step: Lambda=-1.76151638D-05 EMin= 2.48226904D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00243163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82544 -0.00502 0.00000 0.00410 0.00410 1.82954 R2 2.72059 0.00962 0.00000 0.00611 0.00611 2.72670 R3 1.82544 -0.00502 0.00000 0.00410 0.00410 1.82954 A1 1.68162 0.01405 0.00000 0.00000 0.00000 1.68162 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.003171 0.001800 NO RMS Displacement 0.002432 0.001200 NO Predicted change in Energy=-8.817690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.357153 0.000000 -0.059812 2 8 0 0.062314 -0.000000 0.812751 3 1 0 0.975918 0.000000 0.492364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.968153 0.000000 3 H 1.442906 0.968153 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 677.3185266 481.7101414 281.5039975 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1120918192 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.74D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000488 -0.000000 0.001179 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4575973973 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.012546800 -0.000000000 0.006027267 2 8 0.007936801 -0.000000000 -0.019161159 3 1 0.004610000 0.000000000 0.013133893 ------------------------------------------------------------------- Cartesian Forces: Max 0.019161159 RMS 0.009531493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014926162 RMS 0.009736670 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 80 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.81D-06 DEPred=-8.82D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.42D-03 DXNew= 8.4853D-01 2.5270D-02 Trust test= 9.99D-01 RLast= 8.42D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51000 R2 -0.08879 0.28420 R3 -0.03795 -0.08878 0.50995 A1 -0.08091 -0.03489 -0.08089 0.20471 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24780 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.47800592D-01 Quartic linear search produced a step of 0.00242. Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82954 -0.00641 0.00001 0.00000 0.00001 1.82955 R2 2.72670 0.00861 0.00001 0.00000 0.00001 2.72671 R3 1.82954 -0.00641 0.00001 -0.00000 0.00001 1.82955 A1 1.68162 0.01493 0.00000 0.00000 0.00000 1.68162 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-4.227942D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9682 -DE/DX = -0.0064 ! ! R2 R(1,3) 1.4429 -DE/DX = 0.0086 ! ! R3 R(2,3) 0.9682 -DE/DX = -0.0064 ! ! A1 A(1,2,3) 96.35 -DE/DX = 0.0149 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00296170 RMS(Int)= 0.00364064 Iteration 2 RMS(Cart)= 0.00000990 RMS(Int)= 0.00364061 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00364061 Iteration 1 RMS(Cart)= 0.00122064 RMS(Int)= 0.00149224 Iteration 2 RMS(Cart)= 0.00050088 RMS(Int)= 0.00166225 Iteration 3 RMS(Cart)= 0.00020481 RMS(Int)= 0.00181470 Iteration 4 RMS(Cart)= 0.00008363 RMS(Int)= 0.00188718 Iteration 5 RMS(Cart)= 0.00003413 RMS(Int)= 0.00191823 Iteration 6 RMS(Cart)= 0.00001392 RMS(Int)= 0.00193112 Iteration 7 RMS(Cart)= 0.00000568 RMS(Int)= 0.00193642 Iteration 8 RMS(Cart)= 0.00000232 RMS(Int)= 0.00193859 Iteration 9 RMS(Cart)= 0.00000095 RMS(Int)= 0.00193947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.359489 0.000000 -0.058685 2 8 0 0.063795 -0.000000 0.809176 3 1 0 0.976773 0.000000 0.494812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.965584 0.000000 3 H 1.446359 0.965584 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 689.6635231 479.4132119 282.8161701 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1344824060 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001959 0.000000 -0.004729 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4578663155 A.U. after 7 cycles NFock= 7 Conv=0.87D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.012651227 0.000000000 0.003788329 2 8 0.006384295 -0.000000000 -0.015412959 3 1 0.006266931 -0.000000000 0.011624630 ------------------------------------------------------------------- Cartesian Forces: Max 0.015412959 RMS 0.008347521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012996943 RMS 0.008509101 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 201 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 R3 A1 R1 0.51000 R2 -0.08879 0.28420 R3 -0.03795 -0.08878 0.50995 A1 -0.08091 -0.03489 -0.08089 0.20471 ITU= 0 Eigenvalues --- 0.24736 0.547931000.000001000.00000 RFO step: Lambda=-1.74656829D-05 EMin= 2.47362813D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00242552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82469 -0.00454 0.00000 0.00408 0.00408 1.82877 R2 2.73322 0.00892 0.00000 0.00611 0.00611 2.73933 R3 1.82469 -0.00454 0.00000 0.00408 0.00408 1.82877 A1 1.69297 0.01300 0.00000 0.00000 0.00000 1.69297 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.003167 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-8.753218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.360800 0.000000 -0.059744 2 8 0 0.063430 -0.000000 0.810057 3 1 0 0.978449 0.000000 0.494990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.967742 0.000000 3 H 1.449592 0.967742 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 686.5916029 477.2769593 281.5561509 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1141115410 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.75D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000483 -0.000000 0.001165 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4578750623 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011546484 0.000000000 0.005627065 2 8 0.007360839 -0.000000000 -0.017770694 3 1 0.004185644 -0.000000000 0.012143629 ------------------------------------------------------------------- Cartesian Forces: Max 0.017770694 RMS 0.008818869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013880628 RMS 0.009027839 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 81 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.75D-06 DEPred=-8.75D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-03 DXNew= 8.4853D-01 2.5207D-02 Trust test= 9.99D-01 RLast= 8.40D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51257 R2 -0.08979 0.28145 R3 -0.03538 -0.08977 0.51253 A1 -0.08264 -0.03434 -0.08263 0.20588 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24693 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.46931736D-01 Quartic linear search produced a step of 0.00309. Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82877 -0.00594 0.00001 0.00000 0.00001 1.82878 R2 2.73933 0.00793 0.00002 0.00000 0.00002 2.73935 R3 1.82877 -0.00594 0.00001 -0.00000 0.00001 1.82878 A1 1.69297 0.01388 0.00000 0.00000 0.00000 1.69297 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-8.404566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9677 -DE/DX = -0.0059 ! ! R2 R(1,3) 1.4496 -DE/DX = 0.0079 ! ! R3 R(2,3) 0.9677 -DE/DX = -0.0059 ! ! A1 A(1,2,3) 97.0 -DE/DX = 0.0139 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00297572 RMS(Int)= 0.00362039 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00362036 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00362036 Iteration 1 RMS(Cart)= 0.00121264 RMS(Int)= 0.00146720 Iteration 2 RMS(Cart)= 0.00049200 RMS(Int)= 0.00163381 Iteration 3 RMS(Cart)= 0.00019892 RMS(Int)= 0.00178136 Iteration 4 RMS(Cart)= 0.00008031 RMS(Int)= 0.00185063 Iteration 5 RMS(Cart)= 0.00003240 RMS(Int)= 0.00187994 Iteration 6 RMS(Cart)= 0.00001307 RMS(Int)= 0.00189197 Iteration 7 RMS(Cart)= 0.00000527 RMS(Int)= 0.00189686 Iteration 8 RMS(Cart)= 0.00000213 RMS(Int)= 0.00189884 Iteration 9 RMS(Cart)= 0.00000086 RMS(Int)= 0.00189963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.363116 0.000000 -0.058611 2 8 0 0.064910 -0.000000 0.806485 3 1 0 0.979285 0.000000 0.497430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.965193 0.000000 3 H 1.453005 0.965193 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 699.1817206 475.0372956 282.8581288 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1363621854 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.74D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001957 0.000000 -0.004725 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4581217572 A.U. after 7 cycles NFock= 7 Conv=0.88D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011664665 -0.000000000 0.003392518 2 8 0.005815454 -0.000000000 -0.014039701 3 1 0.005849212 0.000000000 0.010647183 ------------------------------------------------------------------- Cartesian Forces: Max 0.014039701 RMS 0.007645493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011937216 RMS 0.007795604 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 201 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 R3 A1 R1 0.51257 R2 -0.08979 0.28145 R3 -0.03538 -0.08977 0.51253 A1 -0.08264 -0.03434 -0.08263 0.20588 ITU= 0 Eigenvalues --- 0.24648 0.547931000.000001000.00000 RFO step: Lambda=-1.72915805D-05 EMin= 2.46483081D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00241770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82395 -0.00406 0.00000 0.00405 0.00405 1.82800 R2 2.74578 0.00822 0.00000 0.00610 0.00610 2.75189 R3 1.82395 -0.00406 0.00000 0.00405 0.00405 1.82801 A1 1.70431 0.01194 0.00000 0.00000 0.00000 1.70431 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.003160 0.001800 NO RMS Displacement 0.002418 0.001200 NO Predicted change in Energy=-8.662626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.364429 0.000000 -0.059664 2 8 0 0.064550 -0.000000 0.807355 3 1 0 0.980958 0.000000 0.497613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.967339 0.000000 3 H 1.456236 0.967339 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 696.0842401 472.9320622 281.6047599 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1160977895 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.77D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000477 0.000000 0.001151 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4581304132 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010558455 -0.000000000 0.005219637 2 8 0.006783365 -0.000000000 -0.016376571 3 1 0.003775090 0.000000000 0.011156934 ------------------------------------------------------------------- Cartesian Forces: Max 0.016376571 RMS 0.008108022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012816084 RMS 0.008295852 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 82 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.66D-06 DEPred=-8.66D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-03 DXNew= 8.4853D-01 2.5125D-02 Trust test= 9.99D-01 RLast= 8.38D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51013 R2 -0.08924 0.28352 R3 -0.03782 -0.08923 0.51009 A1 -0.08187 -0.03526 -0.08185 0.20588 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24606 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.46064602D-01 Quartic linear search produced a step of 0.00283. Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82800 -0.00543 0.00001 0.00000 0.00001 1.82802 R2 2.75189 0.00722 0.00002 0.00000 0.00002 2.75190 R3 1.82801 -0.00543 0.00001 -0.00000 0.00001 1.82802 A1 1.70431 0.01282 0.00000 0.00000 0.00000 1.70431 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-6.850493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9673 -DE/DX = -0.0054 ! ! R2 R(1,3) 1.4562 -DE/DX = 0.0072 ! ! R3 R(2,3) 0.9673 -DE/DX = -0.0054 ! ! A1 A(1,2,3) 97.65 -DE/DX = 0.0128 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00298964 RMS(Int)= 0.00359986 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00359982 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00359982 Iteration 1 RMS(Cart)= 0.00120451 RMS(Int)= 0.00144228 Iteration 2 RMS(Cart)= 0.00048313 RMS(Int)= 0.00160548 Iteration 3 RMS(Cart)= 0.00019310 RMS(Int)= 0.00174822 Iteration 4 RMS(Cart)= 0.00007707 RMS(Int)= 0.00181437 Iteration 5 RMS(Cart)= 0.00003074 RMS(Int)= 0.00184203 Iteration 6 RMS(Cart)= 0.00001226 RMS(Int)= 0.00185325 Iteration 7 RMS(Cart)= 0.00000489 RMS(Int)= 0.00185775 Iteration 8 RMS(Cart)= 0.00000195 RMS(Int)= 0.00185955 Iteration 9 RMS(Cart)= 0.00000078 RMS(Int)= 0.00186027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.366725 0.000000 -0.058524 2 8 0 0.066028 -0.000000 0.803785 3 1 0 0.981776 -0.000000 0.500043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.964807 0.000000 3 H 1.459607 0.964807 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 708.9292206 470.7499496 282.8975905 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1382246181 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.76D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001956 -0.000000 -0.004722 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4583550575 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010691362 -0.000000000 0.002988429 2 8 0.005244640 -0.000000000 -0.012661675 3 1 0.005446722 0.000000000 0.009673246 ------------------------------------------------------------------- Cartesian Forces: Max 0.012661675 RMS 0.006946611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010869696 RMS 0.007083738 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 201 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 R3 A1 R1 0.51013 R2 -0.08924 0.28352 R3 -0.03782 -0.08923 0.51009 A1 -0.08187 -0.03526 -0.08185 0.20588 ITU= 0 Eigenvalues --- 0.24564 0.547931000.000001000.00000 RFO step: Lambda=-1.71370715D-05 EMin= 2.45641256D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00241100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82322 -0.00358 0.00000 0.00403 0.00403 1.82725 R2 2.75826 0.00754 0.00000 0.00610 0.00610 2.76436 R3 1.82322 -0.00358 0.00000 0.00403 0.00403 1.82725 A1 1.71566 0.01087 0.00000 0.00000 0.00000 1.71566 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.001185 0.000300 NO Maximum Displacement 0.003155 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-8.582282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.368039 0.000000 -0.059572 2 8 0 0.065672 -0.000000 0.804644 3 1 0 0.983445 -0.000000 0.500231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.966941 0.000000 3 H 1.462836 0.966941 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 705.8040996 468.6741109 281.6502732 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1180568704 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000471 -0.000000 0.001137 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4583636341 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009583153 -0.000000000 0.004804744 2 8 0.006204338 0.000000000 -0.014978690 3 1 0.003378815 0.000000000 0.010173946 ------------------------------------------------------------------- Cartesian Forces: Max 0.014978690 RMS 0.007398971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011749615 RMS 0.007576456 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 83 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.58D-06 DEPred=-8.58D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-03 DXNew= 8.4853D-01 2.5056D-02 Trust test= 9.99D-01 RLast= 8.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51015 R2 -0.08945 0.28320 R3 -0.03780 -0.08943 0.51011 A1 -0.08231 -0.03544 -0.08230 0.20644 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24520 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.45202554D-01 Quartic linear search produced a step of 0.00274. Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82725 -0.00494 0.00001 0.00000 0.00001 1.82726 R2 2.76436 0.00654 0.00002 0.00000 0.00002 2.76438 R3 1.82725 -0.00494 0.00001 -0.00000 0.00001 1.82726 A1 1.71566 0.01175 0.00000 0.00000 0.00000 1.71566 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.546876D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9669 -DE/DX = -0.0049 ! ! R2 R(1,3) 1.4628 -DE/DX = 0.0065 ! ! R3 R(2,3) 0.9669 -DE/DX = -0.0049 ! ! A1 A(1,2,3) 98.3 -DE/DX = 0.0117 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00300355 RMS(Int)= 0.00357918 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00357915 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00357915 Iteration 1 RMS(Cart)= 0.00119622 RMS(Int)= 0.00141748 Iteration 2 RMS(Cart)= 0.00047427 RMS(Int)= 0.00157727 Iteration 3 RMS(Cart)= 0.00018737 RMS(Int)= 0.00171527 Iteration 4 RMS(Cart)= 0.00007392 RMS(Int)= 0.00177840 Iteration 5 RMS(Cart)= 0.00002915 RMS(Int)= 0.00180447 Iteration 6 RMS(Cart)= 0.00001149 RMS(Int)= 0.00181492 Iteration 7 RMS(Cart)= 0.00000453 RMS(Int)= 0.00181907 Iteration 8 RMS(Cart)= 0.00000179 RMS(Int)= 0.00182070 Iteration 9 RMS(Cart)= 0.00000070 RMS(Int)= 0.00182135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.370316 0.000000 -0.058425 2 8 0 0.067150 -0.000000 0.801077 3 1 0 0.984245 -0.000000 0.502652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.964428 0.000000 3 H 1.466166 0.964428 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 718.9110570 466.5474936 282.9336813 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1400546827 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.78D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001955 0.000000 -0.004719 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4585664261 A.U. after 7 cycles NFock= 7 Conv=0.92D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.009730549 -0.000000000 0.002577745 2 8 0.004672821 0.000000000 -0.011281211 3 1 0.005057729 0.000000000 0.008703466 ------------------------------------------------------------------- Cartesian Forces: Max 0.011281211 RMS 0.006251758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009795352 RMS 0.006374330 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 201 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 R3 A1 R1 0.51015 R2 -0.08945 0.28320 R3 -0.03780 -0.08943 0.51011 A1 -0.08231 -0.03544 -0.08230 0.20644 ITU= 0 Eigenvalues --- 0.24479 0.547931000.000001000.00000 RFO step: Lambda=-1.69780408D-05 EMin= 2.44786520D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00240397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82250 -0.00311 0.00000 0.00401 0.00401 1.82651 R2 2.77065 0.00687 0.00000 0.00610 0.00610 2.77675 R3 1.82250 -0.00311 0.00000 0.00401 0.00401 1.82651 A1 1.72700 0.00980 0.00000 0.00000 0.00000 1.72700 Item Value Threshold Converged? Maximum Force 0.001493 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.003149 0.001800 NO RMS Displacement 0.002404 0.001200 NO Predicted change in Energy=-8.500144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.371630 0.000000 -0.059467 2 8 0 0.066798 -0.000000 0.801926 3 1 0 0.985911 -0.000000 0.502844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.966550 0.000000 3 H 1.469393 0.966550 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 715.7580329 464.5007007 281.6925631 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1199858171 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.81D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000465 -0.000000 0.001123 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4585749208 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008620472 0.000000000 0.004382974 2 8 0.005624142 -0.000000000 -0.013577981 3 1 0.002996330 0.000000000 0.009195007 ------------------------------------------------------------------- Cartesian Forces: Max 0.013577981 RMS 0.006691966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010675986 RMS 0.006858003 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 84 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.49D-06 DEPred=-8.50D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-03 DXNew= 8.4853D-01 2.4983D-02 Trust test= 9.99D-01 RLast= 8.33D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51016 R2 -0.08965 0.28289 R3 -0.03779 -0.08963 0.51012 A1 -0.08273 -0.03562 -0.08272 0.20699 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24434 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.44344205D-01 Quartic linear search produced a step of 0.00261. Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82651 -0.00446 0.00001 0.00000 0.00001 1.82652 R2 2.77675 0.00587 0.00002 0.00000 0.00002 2.77677 R3 1.82651 -0.00446 0.00001 -0.00000 0.00001 1.82653 A1 1.72700 0.01068 0.00000 0.00000 0.00000 1.72700 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-4.443812D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9665 -DE/DX = -0.0045 ! ! R2 R(1,3) 1.4694 -DE/DX = 0.0059 ! ! R3 R(2,3) 0.9666 -DE/DX = -0.0045 ! ! A1 A(1,2,3) 98.95 -DE/DX = 0.0107 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00301746 RMS(Int)= 0.00355835 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00355832 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00355832 Iteration 1 RMS(Cart)= 0.00118778 RMS(Int)= 0.00139278 Iteration 2 RMS(Cart)= 0.00046542 RMS(Int)= 0.00154918 Iteration 3 RMS(Cart)= 0.00018172 RMS(Int)= 0.00168251 Iteration 4 RMS(Cart)= 0.00007085 RMS(Int)= 0.00174273 Iteration 5 RMS(Cart)= 0.00002761 RMS(Int)= 0.00176728 Iteration 6 RMS(Cart)= 0.00001076 RMS(Int)= 0.00177700 Iteration 7 RMS(Cart)= 0.00000419 RMS(Int)= 0.00178081 Iteration 8 RMS(Cart)= 0.00000163 RMS(Int)= 0.00178230 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00178288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.373888 0.000000 -0.058314 2 8 0 0.068275 -0.000000 0.798361 3 1 0 0.986693 -0.000000 0.505256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.964055 0.000000 3 H 1.472682 0.964055 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 729.1350358 462.4280233 282.9665377 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1418536936 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.80D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001953 0.000000 -0.004716 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4587560599 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.008782352 0.000000000 0.002160667 2 8 0.004100176 -0.000000000 -0.009898742 3 1 0.004682176 0.000000000 0.007738075 ------------------------------------------------------------------- Cartesian Forces: Max 0.009898742 RMS 0.005561727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008714449 RMS 0.005668013 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 201 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 R3 A1 R1 0.51016 R2 -0.08965 0.28289 R3 -0.03779 -0.08963 0.51012 A1 -0.08273 -0.03562 -0.08272 0.20699 ITU= 0 Eigenvalues --- 0.24394 0.547931000.000001000.00000 RFO step: Lambda=-1.68137449D-05 EMin= 2.43935489D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00239648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82180 -0.00264 0.00000 0.00399 0.00399 1.82579 R2 2.78297 0.00622 0.00000 0.00609 0.00609 2.78906 R3 1.82180 -0.00264 0.00000 0.00399 0.00399 1.82579 A1 1.73835 0.00871 0.00000 0.00000 0.00000 1.73835 Item Value Threshold Converged? Maximum Force 0.001486 0.000450 NO RMS Force 0.001169 0.000300 NO Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-8.415762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.375204 0.000000 -0.059351 2 8 0 0.067927 -0.000000 0.799200 3 1 0 0.988355 -0.000000 0.505454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.966165 0.000000 3 H 1.475906 0.966165 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 725.9540259 460.4100528 281.7318371 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1218870990 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.83D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000460 -0.000000 0.001110 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4587644706 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007670605 -0.000000000 0.003954429 2 8 0.005042908 0.000000000 -0.012174755 3 1 0.002627698 0.000000000 0.008220326 ------------------------------------------------------------------- Cartesian Forces: Max 0.012174755 RMS 0.005987114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009595414 RMS 0.006140602 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 85 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.41D-06 DEPred=-8.42D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 8.4853D-01 2.4905D-02 Trust test= 9.99D-01 RLast= 8.30D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51015 R2 -0.08985 0.28260 R3 -0.03780 -0.08983 0.51011 A1 -0.08314 -0.03580 -0.08312 0.20753 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24349 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.43490039D-01 Quartic linear search produced a step of 0.00250. Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82579 -0.00398 0.00001 0.00000 0.00001 1.82580 R2 2.78906 0.00521 0.00002 0.00000 0.00002 2.78907 R3 1.82579 -0.00398 0.00001 -0.00000 0.00001 1.82580 A1 1.73835 0.00960 0.00000 0.00000 0.00000 1.73835 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.517403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9662 -DE/DX = -0.004 ! ! R2 R(1,3) 1.4759 -DE/DX = 0.0052 ! ! R3 R(2,3) 0.9662 -DE/DX = -0.004 ! ! A1 A(1,2,3) 99.6 -DE/DX = 0.0096 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00303137 RMS(Int)= 0.00353738 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00353735 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00353735 Iteration 1 RMS(Cart)= 0.00117919 RMS(Int)= 0.00136819 Iteration 2 RMS(Cart)= 0.00045658 RMS(Int)= 0.00152121 Iteration 3 RMS(Cart)= 0.00017616 RMS(Int)= 0.00164997 Iteration 4 RMS(Cart)= 0.00006787 RMS(Int)= 0.00170735 Iteration 5 RMS(Cart)= 0.00002614 RMS(Int)= 0.00173045 Iteration 6 RMS(Cart)= 0.00001006 RMS(Int)= 0.00173949 Iteration 7 RMS(Cart)= 0.00000387 RMS(Int)= 0.00174299 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00174434 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00174486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.377442 0.000000 -0.058191 2 8 0 0.069403 -0.000000 0.795638 3 1 0 0.989119 -0.000000 0.507857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.963688 0.000000 3 H 1.479155 0.963688 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 739.6092723 458.3896863 282.9962913 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1436228968 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.82D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001952 -0.000000 -0.004712 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4589241577 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.007846892 -0.000000000 0.001737408 2 8 0.003526892 -0.000000000 -0.008514720 3 1 0.004320000 0.000000000 0.006777312 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514720 RMS 0.004877682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007627272 RMS 0.004965696 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 201 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 R3 A1 R1 0.51015 R2 -0.08985 0.28260 R3 -0.03780 -0.08983 0.51011 A1 -0.08314 -0.03580 -0.08312 0.20753 ITU= 0 Eigenvalues --- 0.24309 0.547931000.000001000.00000 RFO step: Lambda=-1.66444701D-05 EMin= 2.43088644D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82111 -0.00217 0.00000 0.00396 0.00396 1.82507 R2 2.79520 0.00557 0.00000 0.00609 0.00609 2.80128 R3 1.82111 -0.00217 0.00000 0.00396 0.00396 1.82507 A1 1.74969 0.00763 0.00000 0.00000 0.00000 1.74969 Item Value Threshold Converged? Maximum Force 0.001479 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.003135 0.001800 NO RMS Displacement 0.002389 0.001200 NO Predicted change in Energy=-8.329233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.378758 0.000000 -0.059221 2 8 0 0.069060 -0.000000 0.796466 3 1 0 0.990778 -0.000000 0.508059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.965786 0.000000 3 H 1.482375 0.965786 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 736.4001801 456.4003092 281.7682194 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1237618536 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.85D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000454 0.000000 0.001096 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4589324821 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006733674 0.000000000 0.003519335 2 8 0.004460829 -0.000000000 -0.010769487 3 1 0.002272845 0.000000000 0.007250151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010769487 RMS 0.005284563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008508185 RMS 0.005424406 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 86 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.32D-06 DEPred=-8.33D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-03 DXNew= 8.4853D-01 2.4822D-02 Trust test= 9.99D-01 RLast= 8.27D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51012 R2 -0.09004 0.28232 R3 -0.03782 -0.09003 0.51009 A1 -0.08352 -0.03597 -0.08350 0.20804 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24264 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.42640418D-01 Quartic linear search produced a step of 0.00240. Iteration 1 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82507 -0.00350 0.00001 0.00000 0.00001 1.82508 R2 2.80128 0.00456 0.00001 0.00000 0.00001 2.80130 R3 1.82507 -0.00350 0.00001 -0.00000 0.00001 1.82508 A1 1.74969 0.00851 0.00000 0.00000 0.00000 1.74969 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.743938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9658 -DE/DX = -0.0035 ! ! R2 R(1,3) 1.4824 -DE/DX = 0.0046 ! ! R3 R(2,3) 0.9658 -DE/DX = -0.0035 ! ! A1 A(1,2,3) 100.25 -DE/DX = 0.0085 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00304527 RMS(Int)= 0.00351626 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00351623 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00351623 Iteration 1 RMS(Cart)= 0.00117046 RMS(Int)= 0.00134373 Iteration 2 RMS(Cart)= 0.00044776 RMS(Int)= 0.00149336 Iteration 3 RMS(Cart)= 0.00017068 RMS(Int)= 0.00161764 Iteration 4 RMS(Cart)= 0.00006497 RMS(Int)= 0.00167228 Iteration 5 RMS(Cart)= 0.00002472 RMS(Int)= 0.00169400 Iteration 6 RMS(Cart)= 0.00000940 RMS(Int)= 0.00170239 Iteration 7 RMS(Cart)= 0.00000358 RMS(Int)= 0.00170560 Iteration 8 RMS(Cart)= 0.00000136 RMS(Int)= 0.00170682 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.00170729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.380978 0.000000 -0.058056 2 8 0 0.070534 -0.000000 0.792906 3 1 0 0.991523 -0.000000 0.510452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.963327 0.000000 3 H 1.485584 0.963328 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 750.3422153 454.4306857 283.0230719 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1453635238 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.84D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001950 0.000000 -0.004709 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4590709198 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006924294 0.000000000 0.001308184 2 8 0.002953160 -0.000000000 -0.007129604 3 1 0.003971134 0.000000000 0.005821419 ------------------------------------------------------------------- Cartesian Forces: Max 0.007129604 RMS 0.004201434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006534117 RMS 0.004268790 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 201 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 R3 A1 R1 0.51012 R2 -0.09004 0.28232 R3 -0.03782 -0.09003 0.51009 A1 -0.08352 -0.03597 -0.08350 0.20804 ITU= 0 Eigenvalues --- 0.24225 0.547931000.000001000.00000 RFO step: Lambda=-1.64705013D-05 EMin= 2.42246339D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82043 -0.00171 0.00000 0.00394 0.00394 1.82437 R2 2.80735 0.00493 0.00000 0.00608 0.00608 2.81342 R3 1.82043 -0.00171 0.00000 0.00394 0.00394 1.82437 A1 1.76104 0.00653 0.00000 0.00000 0.00000 1.76104 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.003127 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-8.240657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.382294 0.000000 -0.059080 2 8 0 0.070196 -0.000000 0.793724 3 1 0 0.993178 -0.000000 0.510659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.965413 0.000000 3 H 1.488800 0.965413 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 747.1049291 452.4696679 281.8018321 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1256111995 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.87D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000448 0.000000 0.001082 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4590791560 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005809801 -0.000000000 0.003077924 2 8 0.003878105 -0.000000000 -0.009362657 3 1 0.001931695 0.000000000 0.006284733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362657 RMS 0.004584464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007414600 RMS 0.004709573 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 87 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.24D-06 DEPred=-8.24D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.25D-03 DXNew= 8.4853D-01 2.4735D-02 Trust test= 9.99D-01 RLast= 8.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51007 R2 -0.09023 0.28206 R3 -0.03787 -0.09021 0.51005 A1 -0.08387 -0.03614 -0.08386 0.20854 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24180 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.41795667D-01 Quartic linear search produced a step of 0.00232. Iteration 1 RMS(Cart)= 0.00000551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82437 -0.00303 0.00001 0.00000 0.00001 1.82437 R2 2.81342 0.00393 0.00001 0.00000 0.00001 2.81344 R3 1.82437 -0.00303 0.00001 -0.00000 0.00001 1.82437 A1 1.76104 0.00741 0.00000 0.00000 0.00000 1.76104 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-2.102356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9654 -DE/DX = -0.003 ! ! R2 R(1,3) 1.4888 -DE/DX = 0.0039 ! ! R3 R(2,3) 0.9654 -DE/DX = -0.003 ! ! A1 A(1,2,3) 100.9 -DE/DX = 0.0074 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00305916 RMS(Int)= 0.00349499 Iteration 2 RMS(Cart)= 0.00001018 RMS(Int)= 0.00349496 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00349496 Iteration 1 RMS(Cart)= 0.00116157 RMS(Int)= 0.00131939 Iteration 2 RMS(Cart)= 0.00043896 RMS(Int)= 0.00146565 Iteration 3 RMS(Cart)= 0.00016529 RMS(Int)= 0.00158552 Iteration 4 RMS(Cart)= 0.00006215 RMS(Int)= 0.00163752 Iteration 5 RMS(Cart)= 0.00002336 RMS(Int)= 0.00165792 Iteration 6 RMS(Cart)= 0.00000878 RMS(Int)= 0.00166571 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00166865 Iteration 8 RMS(Cart)= 0.00000124 RMS(Int)= 0.00166975 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00167017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.384495 0.000000 -0.057908 2 8 0 0.071669 -0.000000 0.790167 3 1 0 0.993905 -0.000000 0.513044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.962973 0.000000 3 H 1.491969 0.962973 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 761.3426631 450.5492781 283.0470074 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1470767882 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.87D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001949 0.000000 -0.004705 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4591965486 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006014682 -0.000000000 0.000873221 2 8 0.002379172 0.000000000 -0.005743866 3 1 0.003635510 -0.000000000 0.004870645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014682 RMS 0.003536029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005435298 RMS 0.003579667 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 201 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 R3 A1 R1 0.51007 R2 -0.09023 0.28206 R3 -0.03787 -0.09021 0.51005 A1 -0.08387 -0.03614 -0.08386 0.20854 ITU= 0 Eigenvalues --- 0.24141 0.547931000.000001000.00000 RFO step: Lambda=-1.62921130D-05 EMin= 2.41408897D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00237133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81975 -0.00126 0.00000 0.00392 0.00392 1.82367 R2 2.81941 0.00431 0.00000 0.00607 0.00607 2.82548 R3 1.81975 -0.00126 0.00000 0.00392 0.00392 1.82367 A1 1.77238 0.00544 0.00000 0.00000 0.00000 1.77238 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.003119 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-8.150132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.385811 0.000000 -0.058926 2 8 0 0.071335 -0.000000 0.790974 3 1 0 0.995555 -0.000000 0.513255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.965045 0.000000 3 H 1.495180 0.965045 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 758.0770565 448.6163804 281.8327959 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1274362424 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.89D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000442 0.000000 0.001067 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4592046946 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004899110 0.000000000 0.002630429 2 8 0.003294941 0.000000000 -0.007954760 3 1 0.001604170 -0.000000000 0.005324331 ------------------------------------------------------------------- Cartesian Forces: Max 0.007954760 RMS 0.003886974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006314977 RMS 0.003996269 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 88 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.15D-06 DEPred=-8.15D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.21D-03 DXNew= 8.4853D-01 2.4644D-02 Trust test= 9.99D-01 RLast= 8.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.51001 R2 -0.09042 0.28181 R3 -0.03793 -0.09040 0.50999 A1 -0.08421 -0.03631 -0.08420 0.20902 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24096 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.40956084D-01 Quartic linear search produced a step of 0.00225. Iteration 1 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82367 -0.00256 0.00001 0.00000 0.00001 1.82368 R2 2.82548 0.00331 0.00001 0.00000 0.00001 2.82549 R3 1.82367 -0.00256 0.00001 -0.00000 0.00001 1.82368 A1 1.77238 0.00631 0.00000 0.00000 0.00000 1.77238 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.574022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.965 -DE/DX = -0.0026 ! ! R2 R(1,3) 1.4952 -DE/DX = 0.0033 ! ! R3 R(2,3) 0.965 -DE/DX = -0.0026 ! ! A1 A(1,2,3) 101.55 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00307304 RMS(Int)= 0.00347358 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00347354 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00347354 Iteration 1 RMS(Cart)= 0.00115254 RMS(Int)= 0.00129518 Iteration 2 RMS(Cart)= 0.00043018 RMS(Int)= 0.00143808 Iteration 3 RMS(Cart)= 0.00015999 RMS(Int)= 0.00155364 Iteration 4 RMS(Cart)= 0.00005942 RMS(Int)= 0.00160308 Iteration 5 RMS(Cart)= 0.00002206 RMS(Int)= 0.00162223 Iteration 6 RMS(Cart)= 0.00000819 RMS(Int)= 0.00162944 Iteration 7 RMS(Cart)= 0.00000304 RMS(Int)= 0.00163213 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00163313 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00163350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.387993 0.000000 -0.057747 2 8 0 0.072807 -0.000000 0.787420 3 1 0 0.996265 -0.000000 0.515631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.962624 0.000000 3 H 1.498310 0.962624 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 772.6197810 446.7437711 283.0682236 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1487638846 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.89D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001947 0.000000 -0.004702 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4593012484 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005118186 -0.000000000 0.000432746 2 8 0.001805128 -0.000000000 -0.004357991 3 1 0.003313058 0.000000000 0.003925245 ------------------------------------------------------------------- Cartesian Forces: Max 0.005118186 RMS 0.002887090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331142 RMS 0.002902756 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 201 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 R3 A1 R1 0.51001 R2 -0.09042 0.28181 R3 -0.03793 -0.09040 0.50999 A1 -0.08421 -0.03631 -0.08420 0.20902 ITU= 0 Eigenvalues --- 0.24058 0.547931000.000001000.00000 RFO step: Lambda=-1.61095701D-05 EMin= 2.40576611D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00236209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81910 -0.00081 0.00000 0.00389 0.00389 1.82299 R2 2.83140 0.00369 0.00000 0.00606 0.00606 2.83745 R3 1.81910 -0.00081 0.00000 0.00389 0.00389 1.82299 A1 1.78373 0.00433 0.00000 0.00000 0.00000 1.78373 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.003109 0.001800 NO RMS Displacement 0.002362 0.001200 NO Predicted change in Energy=-8.057756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.389309 0.000000 -0.058759 2 8 0 0.072477 -0.000000 0.788216 3 1 0 0.997911 -0.000000 0.515846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.964683 0.000000 3 H 1.501515 0.964683 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 769.3257127 444.8387505 281.8612298 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1292380731 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.92D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000436 -0.000000 0.001053 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4593093022 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004001731 0.000000000 0.002177093 2 8 0.002711543 -0.000000000 -0.006546300 3 1 0.001290188 -0.000000000 0.004369207 ------------------------------------------------------------------- Cartesian Forces: Max 0.006546300 RMS 0.003192259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005209650 RMS 0.003284665 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 89 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.05D-06 DEPred=-8.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-03 DXNew= 8.4853D-01 2.4548D-02 Trust test= 1.00D+00 RLast= 8.18D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50993 R2 -0.09060 0.28157 R3 -0.03800 -0.09058 0.50991 A1 -0.08453 -0.03647 -0.08452 0.20949 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24012 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.40121960D-01 Quartic linear search produced a step of 0.00219. Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82299 -0.00209 0.00001 0.00000 0.00001 1.82299 R2 2.83745 0.00269 0.00001 0.00000 0.00001 2.83747 R3 1.82299 -0.00209 0.00001 -0.00000 0.00001 1.82299 A1 1.78373 0.00521 0.00000 0.00000 0.00000 1.78373 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.142495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9647 -DE/DX = -0.0021 ! ! R2 R(1,3) 1.5015 -DE/DX = 0.0027 ! ! R3 R(2,3) 0.9647 -DE/DX = -0.0021 ! ! A1 A(1,2,3) 102.2 -DE/DX = 0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00308691 RMS(Int)= 0.00345201 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00345198 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00345198 Iteration 1 RMS(Cart)= 0.00114337 RMS(Int)= 0.00127110 Iteration 2 RMS(Cart)= 0.00042143 RMS(Int)= 0.00141066 Iteration 3 RMS(Cart)= 0.00015477 RMS(Int)= 0.00152199 Iteration 4 RMS(Cart)= 0.00005677 RMS(Int)= 0.00156896 Iteration 5 RMS(Cart)= 0.00002081 RMS(Int)= 0.00158691 Iteration 6 RMS(Cart)= 0.00000763 RMS(Int)= 0.00159358 Iteration 7 RMS(Cart)= 0.00000280 RMS(Int)= 0.00159604 Iteration 8 RMS(Cart)= 0.00000102 RMS(Int)= 0.00159694 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00159728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.391472 0.000000 -0.057575 2 8 0 0.073948 -0.000000 0.784665 3 1 0 0.998603 -0.000000 0.518213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.962280 0.000000 3 H 1.504607 0.962280 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 784.1831205 443.0125219 283.0868444 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1504259888 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.92D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001946 -0.000000 -0.004698 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4593852254 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004234936 -0.000000000 -0.000013004 2 8 0.001231232 -0.000000000 -0.002972475 3 1 0.003003704 0.000000000 0.002985479 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234936 RMS 0.002266218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003221997 RMS 0.002247467 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 201 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 R3 A1 R1 0.50993 R2 -0.09060 0.28157 R3 -0.03800 -0.09058 0.50991 A1 -0.08453 -0.03647 -0.08452 0.20949 ITU= 0 Eigenvalues --- 0.23975 0.547931000.000001000.00000 RFO step: Lambda=-1.59231309D-05 EMin= 2.39749765D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00235242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81845 -0.00036 0.00000 0.00387 0.00387 1.82231 R2 2.84329 0.00309 0.00000 0.00604 0.00604 2.84934 R3 1.81845 -0.00036 0.00000 0.00387 0.00387 1.82231 A1 1.79507 0.00322 0.00000 0.00000 0.00000 1.79507 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.003099 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy=-7.963627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.392787 0.000000 -0.058579 2 8 0 0.073623 -0.000000 0.785450 3 1 0 1.000243 -0.000000 0.518432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.964326 0.000000 3 H 1.507805 0.964326 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 780.8604342 441.1351317 281.8872507 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1310177669 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.95D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000430 -0.000000 0.001039 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4593931854 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003117793 0.000000000 0.001718163 2 8 0.002128127 0.000000000 -0.005137794 3 1 0.000989666 -0.000000000 0.003419632 ------------------------------------------------------------------- Cartesian Forces: Max 0.005137794 RMS 0.002500486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004098968 RMS 0.002574942 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 90 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.96D-06 DEPred=-7.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-03 DXNew= 8.4853D-01 2.4447D-02 Trust test= 1.00D+00 RLast= 8.15D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50984 R2 -0.09078 0.28135 R3 -0.03810 -0.09076 0.50982 A1 -0.08482 -0.03663 -0.08481 0.20994 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23929 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.39293552D-01 Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82231 -0.00163 0.00001 0.00000 0.00001 1.82232 R2 2.84934 0.00209 0.00001 0.00000 0.00001 2.84935 R3 1.82231 -0.00163 0.00001 -0.00000 0.00001 1.82232 A1 1.79507 0.00410 0.00000 0.00000 0.00000 1.79507 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.933281D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9643 -DE/DX = -0.0016 ! ! R2 R(1,3) 1.5078 -DE/DX = 0.0021 ! ! R3 R(2,3) 0.9643 -DE/DX = -0.0016 ! ! A1 A(1,2,3) 102.85 -DE/DX = 0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00310076 RMS(Int)= 0.00343030 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00343026 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00343026 Iteration 1 RMS(Cart)= 0.00113405 RMS(Int)= 0.00124715 Iteration 2 RMS(Cart)= 0.00041271 RMS(Int)= 0.00138339 Iteration 3 RMS(Cart)= 0.00014965 RMS(Int)= 0.00149058 Iteration 4 RMS(Cart)= 0.00005419 RMS(Int)= 0.00153517 Iteration 5 RMS(Cart)= 0.00001962 RMS(Int)= 0.00155198 Iteration 6 RMS(Cart)= 0.00000710 RMS(Int)= 0.00155815 Iteration 7 RMS(Cart)= 0.00000257 RMS(Int)= 0.00156040 Iteration 8 RMS(Cart)= 0.00000093 RMS(Int)= 0.00156121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.394932 0.000000 -0.057389 2 8 0 0.075093 -0.000000 0.781902 3 1 0 1.000919 -0.000000 0.520791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961942 0.000000 3 H 1.510858 0.961942 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 796.0415769 439.3540566 283.1029077 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1520628039 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.94D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001944 0.000000 -0.004694 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594486860 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003365047 -0.000000000 -0.000463636 2 8 0.000657794 -0.000000000 -0.001588072 3 1 0.002707253 0.000000000 0.002051708 ------------------------------------------------------------------- Cartesian Forces: Max 0.003365047 RMS 0.001700715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503098 RMS 0.001637412 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 201 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 R3 A1 R1 0.50984 R2 -0.09078 0.28135 R3 -0.03810 -0.09076 0.50982 A1 -0.08482 -0.03663 -0.08481 0.20994 ITU= 0 Eigenvalues --- 0.23893 0.547931000.000001000.00000 RFO step: Lambda=-1.57308689D-05 EMin= 2.38928641D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00234219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81781 0.00008 0.00000 0.00384 0.00384 1.82165 R2 2.85511 0.00250 0.00000 0.00603 0.00603 2.86114 R3 1.81781 0.00008 0.00000 0.00384 0.00384 1.82165 A1 1.80641 0.00211 0.00000 0.00000 0.00000 1.80642 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.003089 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-7.869087D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.396246 0.000000 -0.058387 2 8 0 0.074772 -0.000000 0.782676 3 1 0 1.002553 -0.000000 0.521014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.963974 0.000000 3 H 1.514049 0.963973 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 792.6910103 437.5040973 281.9110259 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1327771872 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.97D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000424 -0.000000 0.001024 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594565517 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002247501 -0.000000000 0.001253827 2 8 0.001544885 0.000000000 -0.003729713 3 1 0.000702616 -0.000000000 0.002475886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003729713 RMS 0.001811827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002983289 RMS 0.001867280 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 91 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.87D-06 DEPred=-7.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-03 DXNew= 8.4853D-01 2.4341D-02 Trust test= 1.00D+00 RLast= 8.11D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50975 R2 -0.09096 0.28112 R3 -0.03819 -0.09094 0.50973 A1 -0.08510 -0.03678 -0.08509 0.21037 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23847 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.38471125D-01 Quartic linear search produced a step of 0.00230. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82165 -0.00118 0.00001 0.00000 0.00001 1.82165 R2 2.86114 0.00151 0.00001 0.00000 0.00001 2.86115 R3 1.82165 -0.00118 0.00001 -0.00000 0.00001 1.82165 A1 1.80642 0.00298 0.00000 0.00000 0.00000 1.80642 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.363691D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.964 -DE/DX = -0.0012 ! ! R2 R(1,3) 1.514 -DE/DX = 0.0015 ! ! R3 R(2,3) 0.964 -DE/DX = -0.0012 ! ! A1 A(1,2,3) 103.5 -DE/DX = 0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00311468 RMS(Int)= 0.00340852 Iteration 2 RMS(Cart)= 0.00001032 RMS(Int)= 0.00340848 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00340848 Iteration 1 RMS(Cart)= 0.00112456 RMS(Int)= 0.00122333 Iteration 2 RMS(Cart)= 0.00040401 RMS(Int)= 0.00135625 Iteration 3 RMS(Cart)= 0.00014462 RMS(Int)= 0.00145938 Iteration 4 RMS(Cart)= 0.00005170 RMS(Int)= 0.00150169 Iteration 5 RMS(Cart)= 0.00001847 RMS(Int)= 0.00151742 Iteration 6 RMS(Cart)= 0.00000660 RMS(Int)= 0.00152311 Iteration 7 RMS(Cart)= 0.00000236 RMS(Int)= 0.00152516 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.00152589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.398373 0.000000 -0.057191 2 8 0 0.076241 -0.000000 0.779131 3 1 0 1.003212 -0.000000 0.523364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961609 0.000000 3 H 1.517065 0.961609 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 808.2073197 435.7663395 283.1165617 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1536761231 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.97D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001943 0.000000 -0.004690 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594918501 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002508553 0.000000000 -0.000919005 2 8 0.000084926 -0.000000000 -0.000205054 3 1 0.002423627 0.000000000 0.001124059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508553 RMS 0.001261575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001924934 RMS 0.001142910 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 201 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 R3 A1 R1 0.50975 R2 -0.09096 0.28112 R3 -0.03819 -0.09094 0.50973 A1 -0.08510 -0.03678 -0.08509 0.21037 ITU= 0 Eigenvalues --- 0.23811 0.547931000.000001000.00000 RFO step: Lambda=-1.55337270D-05 EMin= 2.38113332D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81718 0.00052 0.00000 0.00381 0.00381 1.82099 R2 2.86684 0.00192 0.00000 0.00601 0.00601 2.87285 R3 1.81718 0.00052 0.00000 0.00381 0.00381 1.82099 A1 1.81776 0.00099 0.00000 0.00000 0.00000 1.81776 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.003077 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-7.768894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.399686 0.000000 -0.058182 2 8 0 0.075924 -0.000000 0.779894 3 1 0 1.004840 -0.000000 0.523591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.963626 0.000000 3 H 1.520248 0.963626 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 804.8281288 433.9437323 281.9325600 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1345156853 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.00D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000418 -0.000000 0.001010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594996158 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001390843 0.000000000 0.000784481 2 8 0.000962094 -0.000000000 -0.002322722 3 1 0.000428749 -0.000000000 0.001538241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322722 RMS 0.001126476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001863022 RMS 0.001161887 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 92 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.77D-06 DEPred=-7.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-03 DXNew= 8.4853D-01 2.4229D-02 Trust test= 1.00D+00 RLast= 8.08D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50962 R2 -0.09113 0.28093 R3 -0.03831 -0.09111 0.50961 A1 -0.08535 -0.03693 -0.08534 0.21078 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23765 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.37654701D-01 Quartic linear search produced a step of 0.00220. Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82099 -0.00073 0.00001 0.00000 0.00001 1.82100 R2 2.87285 0.00093 0.00001 0.00000 0.00001 2.87286 R3 1.82099 -0.00073 0.00001 -0.00000 0.00001 1.82100 A1 1.81776 0.00186 0.00000 0.00000 0.00000 1.81776 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.637107D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9636 -DE/DX = -0.0007 ! ! R2 R(1,3) 1.5202 -DE/DX = 0.0009 ! ! R3 R(2,3) 0.9636 -DE/DX = -0.0007 ! ! A1 A(1,2,3) 104.15 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00312849 RMS(Int)= 0.00338650 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00338646 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00338646 Iteration 1 RMS(Cart)= 0.00111496 RMS(Int)= 0.00119967 Iteration 2 RMS(Cart)= 0.00039536 RMS(Int)= 0.00132931 Iteration 3 RMS(Cart)= 0.00013969 RMS(Int)= 0.00142848 Iteration 4 RMS(Cart)= 0.00004929 RMS(Int)= 0.00146857 Iteration 5 RMS(Cart)= 0.00001738 RMS(Int)= 0.00148328 Iteration 6 RMS(Cart)= 0.00000613 RMS(Int)= 0.00148853 Iteration 7 RMS(Cart)= 0.00000216 RMS(Int)= 0.00149039 Iteration 8 RMS(Cart)= 0.00000076 RMS(Int)= 0.00149105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.401795 0.000000 -0.056980 2 8 0 0.077392 -0.000000 0.776351 3 1 0 1.005482 -0.000000 0.525933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961281 0.000000 3 H 1.523226 0.961281 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 820.6910806 432.2485758 283.1282009 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1552714293 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.00D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001941 -0.000000 -0.004686 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4595149223 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001665926 -0.000000000 -0.001379222 2 8 -0.000487313 0.000000000 0.001176433 3 1 0.002153240 -0.000000000 0.000202789 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153240 RMS 0.001104365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358816 RMS 0.000957441 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 201 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 R3 A1 R1 0.50962 R2 -0.09113 0.28093 R3 -0.03831 -0.09111 0.50961 A1 -0.08535 -0.03693 -0.08534 0.21078 ITU= 0 Eigenvalues --- 0.23730 0.547931000.000001000.00000 RFO step: Lambda=-1.53392513D-05 EMin= 2.37304121D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81656 0.00095 0.00000 0.00379 0.00379 1.82034 R2 2.87848 0.00136 0.00000 0.00600 0.00600 2.88448 R3 1.81656 0.00095 0.00000 0.00379 0.00378 1.82034 A1 1.82910 -0.00013 0.00000 0.00000 0.00000 1.82910 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.001102 0.000300 NO Maximum Displacement 0.003065 0.001800 NO RMS Displacement 0.002321 0.001200 NO Predicted change in Energy=-7.670341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.403105 0.000000 -0.057964 2 8 0 0.077080 -0.000000 0.777104 3 1 0 1.007104 -0.000000 0.526164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.963284 0.000000 3 H 1.526400 0.963284 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 817.2824335 430.4527216 281.9520203 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1362351502 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.03D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000412 -0.000000 0.000995 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4595225897 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000548036 -0.000000000 0.000310321 2 8 0.000379957 -0.000000000 -0.000917314 3 1 0.000168079 0.000000000 0.000606992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917314 RMS 0.000444618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000738559 RMS 0.000458962 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 93 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.67D-06 DEPred=-7.67D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.04D-03 DXNew= 8.4853D-01 2.4118D-02 Trust test= 1.00D+00 RLast= 8.04D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50949 R2 -0.09130 0.28075 R3 -0.03845 -0.09128 0.50947 A1 -0.08558 -0.03707 -0.08557 0.21117 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23685 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.36845048D-01 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82034 -0.00029 0.00001 0.00000 0.00001 1.82035 R2 2.88448 0.00037 0.00001 0.00000 0.00001 2.88449 R3 1.82034 -0.00029 0.00001 -0.00000 0.00001 1.82035 A1 1.82910 0.00074 0.00000 0.00000 0.00000 1.82910 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.871481D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9633 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.5264 -DE/DX = 0.0004 ! ! R3 R(2,3) 0.9633 -DE/DX = -0.0003 ! ! A1 A(1,2,3) 104.8 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00314229 RMS(Int)= 0.00336432 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00336429 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00336429 Iteration 1 RMS(Cart)= 0.00110522 RMS(Int)= 0.00117616 Iteration 2 RMS(Cart)= 0.00038675 RMS(Int)= 0.00130253 Iteration 3 RMS(Cart)= 0.00013485 RMS(Int)= 0.00139783 Iteration 4 RMS(Cart)= 0.00004696 RMS(Int)= 0.00143580 Iteration 5 RMS(Cart)= 0.00001634 RMS(Int)= 0.00144954 Iteration 6 RMS(Cart)= 0.00000569 RMS(Int)= 0.00145438 Iteration 7 RMS(Cart)= 0.00000198 RMS(Int)= 0.00145607 Iteration 8 RMS(Cart)= 0.00000069 RMS(Int)= 0.00145666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.405197 0.000000 -0.056757 2 8 0 0.078546 -0.000000 0.773564 3 1 0 1.007730 -0.000000 0.528496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960958 0.000000 3 H 1.529340 0.960958 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 833.5035000 428.7989382 283.1377053 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1568460084 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.03D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001940 0.000000 -0.004683 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4595181225 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000837088 0.000000000 -0.001843684 2 8 -0.001058520 -0.000000000 0.002555417 3 1 0.001895609 0.000000000 -0.000711733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002555417 RMS 0.001327085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374167 RMS 0.001225123 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 201 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 R3 A1 R1 0.50949 R2 -0.09130 0.28075 R3 -0.03845 -0.09128 0.50947 A1 -0.08558 -0.03707 -0.08557 0.21117 ITU= 0 Eigenvalues --- 0.23650 0.547931000.000001000.00000 RFO step: Lambda=-1.51414244D-05 EMin= 2.36501648D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00230966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81595 0.00137 0.00000 0.00376 0.00376 1.81971 R2 2.89003 0.00080 0.00000 0.00598 0.00598 2.89602 R3 1.81595 0.00137 0.00000 0.00376 0.00376 1.81970 A1 1.84045 -0.00126 0.00000 0.00000 0.00000 1.84045 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.003053 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-7.570376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.406505 0.000000 -0.057733 2 8 0 0.078239 -0.000000 0.774306 3 1 0 1.009345 -0.000000 0.528731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.962946 0.000000 3 H 1.532505 0.962946 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 830.0652224 427.0296063 281.9695198 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1379366374 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.06D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000406 0.000000 0.000981 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4595256902 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000280773 0.000000000 -0.000168382 2 8 -0.000201292 -0.000000000 0.000485949 3 1 -0.000079481 -0.000000000 -0.000317567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485949 RMS 0.000233575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000389678 RMS 0.000241302 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 94 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.57D-06 DEPred=-7.57D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-03 DXNew= 8.4853D-01 2.4003D-02 Trust test= 1.00D+00 RLast= 8.00D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50933 R2 -0.09146 0.28058 R3 -0.03860 -0.09144 0.50932 A1 -0.08579 -0.03721 -0.08578 0.21154 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23604 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.36042072D-01 Quartic linear search produced a step of 0.00205. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81971 0.00015 0.00001 0.00000 0.00001 1.81971 R2 2.89602 -0.00019 0.00001 0.00000 0.00001 2.89603 R3 1.81970 0.00015 0.00001 -0.00000 0.00001 1.81971 A1 1.84045 -0.00039 0.00000 0.00000 0.00000 1.84045 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-8.488444D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9629 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.5325 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9629 -DE/DX = 0.0002 ! ! A1 A(1,2,3) 105.45 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00315606 RMS(Int)= 0.00334200 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00334197 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00334197 Iteration 1 RMS(Cart)= 0.00109534 RMS(Int)= 0.00115281 Iteration 2 RMS(Cart)= 0.00037819 RMS(Int)= 0.00127593 Iteration 3 RMS(Cart)= 0.00013010 RMS(Int)= 0.00136745 Iteration 4 RMS(Cart)= 0.00004470 RMS(Int)= 0.00140338 Iteration 5 RMS(Cart)= 0.00001535 RMS(Int)= 0.00141619 Iteration 6 RMS(Cart)= 0.00000527 RMS(Int)= 0.00142065 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.00142218 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00142271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.408579 0.000000 -0.056520 2 8 0 0.079704 -0.000000 0.770769 3 1 0 1.009954 -0.000000 0.531055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960639 0.000000 3 H 1.535409 0.960639 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 846.6563821 425.4160084 283.1451899 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1584009527 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.06D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001938 0.000000 -0.004679 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4595016707 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000022185 -0.000000000 -0.002312124 2 8 -0.001628462 0.000000000 0.003931337 3 1 0.001650648 -0.000000000 -0.001619213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003931337 RMS 0.001788861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002385181 RMS 0.001745384 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 201 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 R3 A1 R1 0.50933 R2 -0.09146 0.28058 R3 -0.03860 -0.09144 0.50932 A1 -0.08579 -0.03721 -0.08578 0.21154 ITU= 0 Eigenvalues --- 0.23571 0.547931000.000001000.00000 RFO step: Lambda=-1.49405318D-05 EMin= 2.35705814D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00229816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81535 0.00179 0.00000 0.00373 0.00373 1.81908 R2 2.90150 0.00026 0.00000 0.00596 0.00596 2.90747 R3 1.81534 0.00179 0.00000 0.00373 0.00373 1.81907 A1 1.85179 -0.00239 0.00000 0.00000 0.00000 1.85179 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.003040 0.001800 NO RMS Displacement 0.002298 0.001200 NO Predicted change in Energy=-7.469104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.409885 0.000000 -0.057489 2 8 0 0.079402 -0.000000 0.771499 3 1 0 1.011563 -0.000000 0.531293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.962613 0.000000 3 H 1.538564 0.962613 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 843.1882770 423.6729617 281.9851643 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1396211054 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000400 -0.000000 0.000967 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4595091372 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001095440 0.000000000 -0.000651345 2 8 -0.000781410 -0.000000000 0.001886482 3 1 -0.000314030 -0.000000000 -0.001235137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886482 RMS 0.000907857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001521247 RMS 0.000938655 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 95 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.47D-06 DEPred=-7.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-03 DXNew= 8.4853D-01 2.3883D-02 Trust test= 1.00D+00 RLast= 7.96D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50917 R2 -0.09162 0.28043 R3 -0.03877 -0.09160 0.50915 A1 -0.08598 -0.03735 -0.08597 0.21189 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23525 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.35246020D-01 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81908 0.00058 0.00001 0.00000 0.00001 1.81908 R2 2.90747 -0.00073 0.00001 0.00000 0.00001 2.90748 R3 1.81907 0.00058 0.00001 -0.00000 0.00001 1.81908 A1 1.85179 -0.00152 0.00000 0.00000 0.00000 1.85179 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.690606D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9626 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.5386 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9626 -DE/DX = 0.0006 ! ! A1 A(1,2,3) 106.1 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00316982 RMS(Int)= 0.00331954 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00331950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00331950 Iteration 1 RMS(Cart)= 0.00108532 RMS(Int)= 0.00112961 Iteration 2 RMS(Cart)= 0.00036966 RMS(Int)= 0.00124951 Iteration 3 RMS(Cart)= 0.00012545 RMS(Int)= 0.00133734 Iteration 4 RMS(Cart)= 0.00004252 RMS(Int)= 0.00137131 Iteration 5 RMS(Cart)= 0.00001441 RMS(Int)= 0.00138325 Iteration 6 RMS(Cart)= 0.00000488 RMS(Int)= 0.00138735 Iteration 7 RMS(Cart)= 0.00000165 RMS(Int)= 0.00138874 Iteration 8 RMS(Cart)= 0.00000056 RMS(Int)= 0.00138921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.411942 0.000000 -0.056271 2 8 0 0.080865 -0.000000 0.767965 3 1 0 1.012155 -0.000000 0.533609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960325 0.000000 3 H 1.541431 0.960325 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 860.1620548 422.0984079 283.1507673 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1599373317 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001936 0.000000 -0.004675 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594657897 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000778633 -0.000000000 -0.002784269 2 8 -0.002196901 0.000000000 0.005303622 3 1 0.001418267 -0.000000000 -0.002519353 ------------------------------------------------------------------- Cartesian Forces: Max 0.005303622 RMS 0.002349275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003516046 RMS 0.002353566 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 201 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 R3 A1 R1 0.50917 R2 -0.09162 0.28043 R3 -0.03877 -0.09160 0.50915 A1 -0.08598 -0.03735 -0.08597 0.21189 ITU= 0 Eigenvalues --- 0.23492 0.547931000.000001000.00000 RFO step: Lambda=-1.47368298D-05 EMin= 2.34916863D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00228627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81475 0.00220 0.00000 0.00370 0.00370 1.81845 R2 2.91288 -0.00027 0.00000 0.00594 0.00594 2.91883 R3 1.81475 0.00220 0.00000 0.00370 0.00370 1.81845 A1 1.86314 -0.00352 0.00000 0.00000 0.00000 1.86314 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.003027 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-7.366620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.413245 0.000000 -0.057233 2 8 0 0.080567 -0.000000 0.768685 3 1 0 1.013757 -0.000000 0.533851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.962284 0.000000 3 H 1.544576 0.962284 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 856.6639073 420.3814061 281.9990600 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1412895211 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.12D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000394 -0.000000 0.000952 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594731540 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001895819 -0.000000000 -0.001138282 2 8 -0.001360152 -0.000000000 0.003283691 3 1 -0.000535666 0.000000000 -0.002145409 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283691 RMS 0.001578050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002655688 RMS 0.001632892 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 96 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.36D-06 DEPred=-7.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-03 DXNew= 8.4853D-01 2.3760D-02 Trust test= 1.00D+00 RLast= 7.92D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50899 R2 -0.09178 0.28028 R3 -0.03895 -0.09176 0.50897 A1 -0.08614 -0.03747 -0.08613 0.21222 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23446 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.34457132D-01 Quartic linear search produced a step of 0.00195. Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81845 0.00101 0.00001 0.00000 0.00001 1.81846 R2 2.91883 -0.00125 0.00001 0.00000 0.00001 2.91884 R3 1.81845 0.00101 0.00001 -0.00000 0.00001 1.81846 A1 1.86314 -0.00266 0.00000 0.00000 0.00000 1.86314 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.799045D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9623 -DE/DX = 0.001 ! ! R2 R(1,3) 1.5446 -DE/DX = -0.0013 ! ! R3 R(2,3) 0.9623 -DE/DX = 0.001 ! ! A1 A(1,2,3) 106.75 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00318355 RMS(Int)= 0.00329692 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00329688 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00329688 Iteration 1 RMS(Cart)= 0.00107516 RMS(Int)= 0.00110657 Iteration 2 RMS(Cart)= 0.00036119 RMS(Int)= 0.00122328 Iteration 3 RMS(Cart)= 0.00012090 RMS(Int)= 0.00130751 Iteration 4 RMS(Cart)= 0.00004042 RMS(Int)= 0.00133960 Iteration 5 RMS(Cart)= 0.00001351 RMS(Int)= 0.00135072 Iteration 6 RMS(Cart)= 0.00000451 RMS(Int)= 0.00135447 Iteration 7 RMS(Cart)= 0.00000151 RMS(Int)= 0.00135573 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00135616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.415284 0.000000 -0.056009 2 8 0 0.082030 -0.000000 0.765154 3 1 0 1.014333 -0.000000 0.536158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960015 0.000000 3 H 1.547407 0.960015 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 874.0333977 418.8447964 283.1545479 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1614561892 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.12D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001935 0.000000 -0.004671 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594107060 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001565217 0.000000000 -0.003259837 2 8 -0.002763591 0.000000000 0.006671686 3 1 0.001198374 -0.000000000 -0.003411849 ------------------------------------------------------------------- Cartesian Forces: Max 0.006671686 RMS 0.002949615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004648969 RMS 0.002994115 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 201 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 R3 A1 R1 0.50899 R2 -0.09178 0.28028 R3 -0.03895 -0.09176 0.50897 A1 -0.08614 -0.03747 -0.08613 0.21222 ITU= 0 Eigenvalues --- 0.23414 0.547931000.000001000.00000 RFO step: Lambda=-1.45305608D-05 EMin= 2.34135033D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00227400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81417 0.00261 0.00000 0.00367 0.00367 1.81784 R2 2.92417 -0.00079 0.00000 0.00592 0.00592 2.93010 R3 1.81417 0.00261 0.00000 0.00367 0.00367 1.81784 A1 1.87448 -0.00465 0.00000 0.00000 0.00000 1.87448 Item Value Threshold Converged? Maximum Force 0.001386 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.003013 0.001800 NO RMS Displacement 0.002274 0.001200 NO Predicted change in Energy=-7.263016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.416585 0.000000 -0.056963 2 8 0 0.081736 -0.000000 0.765863 3 1 0 1.015928 -0.000000 0.536403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961959 0.000000 3 H 1.550540 0.961959 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 870.5049756 417.1535968 282.0113106 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1429428322 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.15D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000388 -0.000000 0.000937 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4594179669 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002681758 0.000000000 -0.001628896 2 8 -0.001937266 -0.000000000 0.004676970 3 1 -0.000744492 -0.000000000 -0.003048073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676970 RMS 0.002243935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003792521 RMS 0.002323775 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 97 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.26D-06 DEPred=-7.26D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-03 DXNew= 8.4853D-01 2.3632D-02 Trust test= 1.00D+00 RLast= 7.88D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50880 R2 -0.09194 0.28016 R3 -0.03914 -0.09192 0.50878 A1 -0.08629 -0.03760 -0.08628 0.21253 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23368 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.33675652D-01 Quartic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81784 0.00143 0.00001 0.00000 0.00001 1.81785 R2 2.93010 -0.00177 0.00001 0.00000 0.00001 2.93011 R3 1.81784 0.00143 0.00001 -0.00000 0.00001 1.81785 A1 1.87448 -0.00379 0.00000 0.00000 0.00000 1.87448 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-7.300493D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.962 -DE/DX = 0.0014 ! ! R2 R(1,3) 1.5505 -DE/DX = -0.0018 ! ! R3 R(2,3) 0.962 -DE/DX = 0.0014 ! ! A1 A(1,2,3) 107.4 -DE/DX = -0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00319725 RMS(Int)= 0.00327415 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00327411 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00327411 Iteration 1 RMS(Cart)= 0.00106488 RMS(Int)= 0.00108370 Iteration 2 RMS(Cart)= 0.00035277 RMS(Int)= 0.00119724 Iteration 3 RMS(Cart)= 0.00011644 RMS(Int)= 0.00127797 Iteration 4 RMS(Cart)= 0.00003839 RMS(Int)= 0.00130825 Iteration 5 RMS(Cart)= 0.00001265 RMS(Int)= 0.00131859 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00132203 Iteration 7 RMS(Cart)= 0.00000137 RMS(Int)= 0.00132317 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00132355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.418607 0.000000 -0.055733 2 8 0 0.083198 -0.000000 0.762335 3 1 0 1.016488 -0.000000 0.538702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.959710 0.000000 3 H 1.553335 0.959710 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 888.2838729 415.6538707 283.1566399 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1629585450 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.16D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001933 0.000000 -0.004667 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4593366493 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002337414 0.000000000 -0.003738541 2 8 -0.003328283 -0.000000000 0.008034929 3 1 0.000990870 0.000000000 -0.004296389 ------------------------------------------------------------------- Cartesian Forces: Max 0.008034929 RMS 0.003567111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005783461 RMS 0.003647815 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 98 out of 201 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 R3 A1 R1 0.50880 R2 -0.09194 0.28016 R3 -0.03914 -0.09192 0.50878 A1 -0.08629 -0.03760 -0.08628 0.21253 ITU= 0 Eigenvalues --- 0.23336 0.547931000.000001000.00000 RFO step: Lambda=-1.43219551D-05 EMin= 2.33360563D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00226136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81359 0.00301 0.00000 0.00364 0.00364 1.81723 R2 2.93538 -0.00129 0.00000 0.00590 0.00590 2.94128 R3 1.81359 0.00301 0.00000 0.00364 0.00364 1.81723 A1 1.88583 -0.00578 0.00000 0.00000 0.00000 1.88583 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.002998 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-7.158380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.419904 0.000000 -0.056680 2 8 0 0.082909 -0.000000 0.763033 3 1 0 1.018074 -0.000000 0.538950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961639 0.000000 3 H 1.556457 0.961638 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 884.7249268 413.9882290 282.0220185 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1445819697 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.18D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000382 -0.000000 0.000923 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4593438057 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003453108 0.000000000 -0.002122888 2 8 -0.002512495 0.000000000 0.006065700 3 1 -0.000940613 -0.000000000 -0.003942812 ------------------------------------------------------------------- Cartesian Forces: Max 0.006065700 RMS 0.002905292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004931252 RMS 0.003011066 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 98 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.16D-06 DEPred=-7.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 8.4853D-01 2.3501D-02 Trust test= 1.00D+00 RLast= 7.83D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50859 R2 -0.09210 0.28004 R3 -0.03934 -0.09207 0.50858 A1 -0.08641 -0.03771 -0.08640 0.21282 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23290 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.32901813D-01 Quartic linear search produced a step of 0.00189. Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81723 0.00184 0.00001 0.00000 0.00001 1.81724 R2 2.94128 -0.00227 0.00001 0.00000 0.00001 2.94129 R3 1.81723 0.00184 0.00001 -0.00000 0.00001 1.81724 A1 1.88583 -0.00493 0.00000 0.00000 0.00000 1.88583 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-8.304301D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9616 -DE/DX = 0.0018 ! ! R2 R(1,3) 1.5565 -DE/DX = -0.0023 ! ! R3 R(2,3) 0.9616 -DE/DX = 0.0018 ! ! A1 A(1,2,3) 108.05 -DE/DX = -0.0049 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00321093 RMS(Int)= 0.00325123 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00325119 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00325119 Iteration 1 RMS(Cart)= 0.00105446 RMS(Int)= 0.00106100 Iteration 2 RMS(Cart)= 0.00034441 RMS(Int)= 0.00117140 Iteration 3 RMS(Cart)= 0.00011208 RMS(Int)= 0.00124872 Iteration 4 RMS(Cart)= 0.00003643 RMS(Int)= 0.00127727 Iteration 5 RMS(Cart)= 0.00001184 RMS(Int)= 0.00128687 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00129003 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00129105 Iteration 8 RMS(Cart)= 0.00000041 RMS(Int)= 0.00129139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.421909 0.000000 -0.055445 2 8 0 0.084369 -0.000000 0.759508 3 1 0 1.018619 -0.000000 0.541241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.959409 0.000000 3 H 1.559216 0.959408 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 902.9275568 412.5243638 283.1571493 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1644453971 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.19D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001931 0.000000 -0.004663 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4592438530 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003095071 -0.000000000 -0.004220085 2 8 -0.003890722 0.000000000 0.009392743 3 1 0.000795651 -0.000000000 -0.005172658 ------------------------------------------------------------------- Cartesian Forces: Max 0.009392743 RMS 0.004191783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006919012 RMS 0.004306663 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 99 out of 201 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 R3 A1 R1 0.50859 R2 -0.09210 0.28004 R3 -0.03934 -0.09207 0.50858 A1 -0.08641 -0.03771 -0.08640 0.21282 ITU= 0 Eigenvalues --- 0.23259 0.547931000.000001000.00000 RFO step: Lambda=-1.41112281D-05 EMin= 2.32593685D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00224836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81302 0.00340 0.00000 0.00362 0.00362 1.81663 R2 2.94649 -0.00178 0.00000 0.00588 0.00588 2.95237 R3 1.81302 0.00340 0.00000 0.00362 0.00362 1.81663 A1 1.89717 -0.00692 0.00000 0.00000 0.00000 1.89717 Item Value Threshold Converged? Maximum Force 0.001367 0.000450 NO RMS Force 0.001046 0.000300 NO Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-7.052798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.423203 0.000000 -0.056383 2 8 0 0.084084 -0.000000 0.760194 3 1 0 1.020198 -0.000000 0.541492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961322 0.000000 3 H 1.562325 0.961321 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 899.3378214 410.8840346 282.0312841 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1462078496 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.22D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000376 0.000000 0.000908 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4592509040 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004209717 0.000000000 -0.002619951 2 8 -0.003085579 -0.000000000 0.007449253 3 1 -0.001124139 0.000000000 -0.004829302 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449253 RMS 0.003561895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006071365 RMS 0.003694515 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 99 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.05D-06 DEPred=-7.05D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3366D-02 Trust test= 1.00D+00 RLast= 7.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50838 R2 -0.09225 0.27994 R3 -0.03956 -0.09223 0.50836 A1 -0.08651 -0.03782 -0.08651 0.21309 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23214 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.32135848D-01 Quartic linear search produced a step of 0.00187. Iteration 1 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81663 0.00225 0.00001 0.00000 0.00001 1.81664 R2 2.95237 -0.00276 0.00001 0.00000 0.00001 2.95238 R3 1.81663 0.00225 0.00001 -0.00000 0.00001 1.81664 A1 1.89717 -0.00607 0.00000 0.00000 0.00000 1.89717 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-8.904647D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9613 -DE/DX = 0.0022 ! ! R2 R(1,3) 1.5623 -DE/DX = -0.0028 ! ! R3 R(2,3) 0.9613 -DE/DX = 0.0022 ! ! A1 A(1,2,3) 108.7 -DE/DX = -0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00322457 RMS(Int)= 0.00322817 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00322813 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00322813 Iteration 1 RMS(Cart)= 0.00104391 RMS(Int)= 0.00103848 Iteration 2 RMS(Cart)= 0.00033610 RMS(Int)= 0.00114577 Iteration 3 RMS(Cart)= 0.00010782 RMS(Int)= 0.00121976 Iteration 4 RMS(Cart)= 0.00003455 RMS(Int)= 0.00124665 Iteration 5 RMS(Cart)= 0.00001106 RMS(Int)= 0.00125557 Iteration 6 RMS(Cart)= 0.00000354 RMS(Int)= 0.00125845 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00125938 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00125967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.425190 0.000000 -0.055144 2 8 0 0.085543 -0.000000 0.756672 3 1 0 1.020726 -0.000000 0.543774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.959111 0.000000 3 H 1.565049 0.959111 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 917.9791755 409.4550436 283.1561805 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1659177238 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.22D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001930 -0.000000 -0.004659 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4591325543 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003838037 -0.000000000 -0.004704168 2 8 -0.004450648 -0.000000000 0.010744503 3 1 0.000612610 0.000000000 -0.006040334 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744503 RMS 0.004818636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008055098 RMS 0.004966727 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 100 out of 201 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 R3 A1 R1 0.50838 R2 -0.09225 0.27994 R3 -0.03956 -0.09223 0.50836 A1 -0.08651 -0.03782 -0.08651 0.21309 ITU= 0 Eigenvalues --- 0.23183 0.547931000.000001000.00000 RFO step: Lambda=-1.38985820D-05 EMin= 2.31834628D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00223501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81246 0.00379 0.00000 0.00359 0.00359 1.81604 R2 2.95751 -0.00226 0.00000 0.00585 0.00585 2.96336 R3 1.81246 0.00379 0.00000 0.00359 0.00359 1.81604 A1 1.90852 -0.00806 0.00000 0.00000 0.00000 1.90852 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.002967 0.001800 NO RMS Displacement 0.002235 0.001200 NO Predicted change in Energy=-6.946351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.426481 0.000000 -0.056074 2 8 0 0.085263 -0.000000 0.757348 3 1 0 1.022297 -0.000000 0.544029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.961008 0.000000 3 H 1.568145 0.961008 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 914.3583698 407.8397815 282.0392068 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1478213761 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.25D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000370 -0.000000 0.000894 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4591394990 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004951435 -0.000000000 -0.003119770 2 8 -0.003656251 0.000000000 0.008826987 3 1 -0.001295184 0.000000000 -0.005707217 ------------------------------------------------------------------- Cartesian Forces: Max 0.008826987 RMS 0.004213515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007212329 RMS 0.004373869 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 100 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.94D-06 DEPred=-6.95D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.74D-03 DXNew= 8.4853D-01 2.3227D-02 Trust test= 1.00D+00 RLast= 7.74D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50815 R2 -0.09240 0.27985 R3 -0.03979 -0.09238 0.50813 A1 -0.08659 -0.03793 -0.08659 0.21333 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23138 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.31377978D-01 Quartic linear search produced a step of 0.00186. Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81604 0.00265 0.00001 -0.00000 0.00001 1.81605 R2 2.96336 -0.00324 0.00001 0.00000 0.00001 2.96338 R3 1.81604 0.00265 0.00001 -0.00000 0.00001 1.81605 A1 1.90852 -0.00721 0.00000 0.00000 0.00000 1.90852 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-9.182191D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.961 -DE/DX = 0.0026 ! ! R2 R(1,3) 1.5681 -DE/DX = -0.0032 ! ! R3 R(2,3) 0.961 -DE/DX = 0.0026 ! ! A1 A(1,2,3) 109.35 -DE/DX = -0.0072 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00323819 RMS(Int)= 0.00320495 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00320491 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00320491 Iteration 1 RMS(Cart)= 0.00103324 RMS(Int)= 0.00101613 Iteration 2 RMS(Cart)= 0.00032786 RMS(Int)= 0.00112034 Iteration 3 RMS(Cart)= 0.00010365 RMS(Int)= 0.00119110 Iteration 4 RMS(Cart)= 0.00003273 RMS(Int)= 0.00121641 Iteration 5 RMS(Cart)= 0.00001033 RMS(Int)= 0.00122468 Iteration 6 RMS(Cart)= 0.00000326 RMS(Int)= 0.00122731 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00122814 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00122841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.428452 0.000000 -0.054829 2 8 0 0.086721 -0.000000 0.753829 3 1 0 1.022810 -0.000000 0.546303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958817 0.000000 3 H 1.570834 0.958817 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 933.4541415 406.4447125 283.1538359 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1673764872 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.26D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001928 0.000000 -0.004655 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4590029942 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004566161 0.000000000 -0.005190481 2 8 -0.005007796 0.000000000 0.012089575 3 1 0.000441635 -0.000000000 -0.006899094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012089575 RMS 0.005444868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009191173 RMS 0.005625800 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 101 out of 201 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 R3 A1 R1 0.50815 R2 -0.09240 0.27985 R3 -0.03979 -0.09238 0.50813 A1 -0.08659 -0.03793 -0.08659 0.21333 ITU= 0 Eigenvalues --- 0.23108 0.547931000.000001000.00000 RFO step: Lambda=-1.36842067D-05 EMin= 2.31083610D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00222131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81190 0.00416 0.00000 0.00356 0.00356 1.81546 R2 2.96845 -0.00273 0.00000 0.00582 0.00582 2.97427 R3 1.81190 0.00416 0.00000 0.00356 0.00356 1.81546 A1 1.91986 -0.00919 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.002951 0.001800 NO RMS Displacement 0.002221 0.001200 NO Predicted change in Energy=-6.839115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.429738 0.000000 -0.055751 2 8 0 0.086445 -0.000000 0.754494 3 1 0 1.024371 -0.000000 0.546560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960699 0.000000 3 H 1.573916 0.960699 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 929.8019695 404.8542726 282.0458843 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1494234433 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.28D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000364 0.000000 0.000879 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4590098318 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005678111 -0.000000000 -0.003622027 2 8 -0.004224243 -0.000000000 0.010198251 3 1 -0.001453868 0.000000000 -0.006576224 ------------------------------------------------------------------- Cartesian Forces: Max 0.010198251 RMS 0.004859916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008353595 RMS 0.005048867 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 101 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.84D-06 DEPred=-6.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 8.4853D-01 2.3085D-02 Trust test= 1.00D+00 RLast= 7.69D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50791 R2 -0.09255 0.27977 R3 -0.04003 -0.09252 0.50789 A1 -0.08665 -0.03802 -0.08665 0.21356 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.23063 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30628415D-01 Quartic linear search produced a step of 0.00185. Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81546 0.00304 0.00001 -0.00000 0.00001 1.81546 R2 2.97427 -0.00370 0.00001 0.00000 0.00001 2.97428 R3 1.81546 0.00304 0.00001 -0.00000 0.00001 1.81546 A1 1.91986 -0.00835 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-9.205605D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9607 -DE/DX = 0.003 ! ! R2 R(1,3) 1.5739 -DE/DX = -0.0037 ! ! R3 R(2,3) 0.9607 -DE/DX = 0.003 ! ! A1 A(1,2,3) 110.0 -DE/DX = -0.0084 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00325177 RMS(Int)= 0.00318159 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00318155 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00318155 Iteration 1 RMS(Cart)= 0.00102244 RMS(Int)= 0.00099396 Iteration 2 RMS(Cart)= 0.00031968 RMS(Int)= 0.00109513 Iteration 3 RMS(Cart)= 0.00009959 RMS(Int)= 0.00116275 Iteration 4 RMS(Cart)= 0.00003099 RMS(Int)= 0.00118655 Iteration 5 RMS(Cart)= 0.00000964 RMS(Int)= 0.00119420 Iteration 6 RMS(Cart)= 0.00000300 RMS(Int)= 0.00119660 Iteration 7 RMS(Cart)= 0.00000093 RMS(Int)= 0.00119735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.431692 0.000000 -0.054501 2 8 0 0.087901 -0.000000 0.750978 3 1 0 1.024869 -0.000000 0.548826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958527 0.000000 3 H 1.576571 0.958527 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 949.3673774 403.4922885 283.1501488 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1688214496 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.29D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001926 0.000000 -0.004650 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4588554281 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005279316 -0.000000000 -0.005678582 2 8 -0.005561816 -0.000000000 0.013427115 3 1 0.000282499 0.000000000 -0.007748533 ------------------------------------------------------------------- Cartesian Forces: Max 0.013427115 RMS 0.006068665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010326558 RMS 0.006282415 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 102 out of 201 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 R3 A1 R1 0.50791 R2 -0.09255 0.27977 R3 -0.04003 -0.09252 0.50789 A1 -0.08665 -0.03802 -0.08665 0.21356 ITU= 0 Eigenvalues --- 0.23034 0.547931000.000001000.00000 RFO step: Lambda=-1.34666317D-05 EMin= 2.30340859D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00220713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81135 0.00453 0.00000 0.00352 0.00352 1.81488 R2 2.97929 -0.00319 0.00000 0.00580 0.00580 2.98508 R3 1.81135 0.00453 0.00000 0.00352 0.00352 1.81488 A1 1.93121 -0.01033 0.00000 0.00000 0.00000 1.93121 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.002934 0.001800 NO RMS Displacement 0.002207 0.001200 NO Predicted change in Energy=-6.723751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.432974 0.000000 -0.055415 2 8 0 0.087631 -0.000000 0.751632 3 1 0 1.026422 -0.000000 0.549086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960392 0.000000 3 H 1.579639 0.960392 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 945.6845919 401.9264655 282.0514595 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1510156569 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.32D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000358 -0.000000 0.000864 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4588621505 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006389533 0.000000000 -0.004126452 2 8 -0.004789302 -0.000000000 0.011562437 3 1 -0.001600231 0.000000000 -0.007435985 ------------------------------------------------------------------- Cartesian Forces: Max 0.011562437 RMS 0.005500866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009494609 RMS 0.005719252 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 102 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.72D-06 DEPred=-6.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-03 DXNew= 8.4853D-01 2.2937D-02 Trust test= 1.00D+00 RLast= 7.65D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50767 R2 -0.09269 0.27970 R3 -0.04026 -0.09267 0.50765 A1 -0.08670 -0.03811 -0.08670 0.21376 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22989 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.29887375D-01 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81488 0.00342 0.00000 -0.00000 0.00000 1.81488 R2 2.98508 -0.00416 0.00001 0.00000 0.00001 2.98509 R3 1.81488 0.00342 0.00000 0.00000 0.00000 1.81488 A1 1.93121 -0.00949 0.00000 0.00000 0.00000 1.93121 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.961965D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9604 -DE/DX = 0.0034 ! ! R2 R(1,3) 1.5796 -DE/DX = -0.0042 ! ! R3 R(2,3) 0.9604 -DE/DX = 0.0034 ! ! A1 A(1,2,3) 110.65 -DE/DX = -0.0095 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00326538 RMS(Int)= 0.00315813 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00315809 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00315809 Iteration 1 RMS(Cart)= 0.00101149 RMS(Int)= 0.00097195 Iteration 2 RMS(Cart)= 0.00031156 RMS(Int)= 0.00107011 Iteration 3 RMS(Cart)= 0.00009562 RMS(Int)= 0.00113468 Iteration 4 RMS(Cart)= 0.00002931 RMS(Int)= 0.00115704 Iteration 5 RMS(Cart)= 0.00000898 RMS(Int)= 0.00116411 Iteration 6 RMS(Cart)= 0.00000275 RMS(Int)= 0.00116630 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.00116697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.434911 0.000000 -0.054160 2 8 0 0.089086 -0.000000 0.748119 3 1 0 1.026904 -0.000000 0.551344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958240 0.000000 3 H 1.582257 0.958240 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 965.7402422 400.5972607 283.1459246 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1702651675 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.33D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001925 -0.000000 -0.004647 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4586900774 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005976727 -0.000000000 -0.006169210 2 8 -0.006113005 0.000000000 0.014757839 3 1 0.000136278 0.000000000 -0.008588628 ------------------------------------------------------------------- Cartesian Forces: Max 0.014757839 RMS 0.006689346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011461351 RMS 0.006936085 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 103 out of 201 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 R3 A1 R1 0.50767 R2 -0.09269 0.27970 R3 -0.04026 -0.09267 0.50765 A1 -0.08670 -0.03811 -0.08670 0.21376 ITU= 0 Eigenvalues --- 0.22961 0.547931000.000001000.00000 RFO step: Lambda=-1.32632444D-05 EMin= 2.29606462D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00219390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81081 0.00489 0.00000 0.00350 0.00350 1.81431 R2 2.99003 -0.00363 0.00000 0.00577 0.00577 2.99580 R3 1.81081 0.00489 0.00000 0.00350 0.00350 1.81431 A1 1.94255 -0.01146 0.00000 0.00000 0.00000 1.94255 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.002918 0.001800 NO RMS Displacement 0.002194 0.001200 NO Predicted change in Energy=-6.622115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.436189 0.000000 -0.055065 2 8 0 0.088820 -0.000000 0.748762 3 1 0 1.028448 -0.000000 0.551607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.960089 0.000000 3 H 1.585312 0.960090 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 962.0234390 399.0549683 282.0559278 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1525973319 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.35D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000352 -0.000000 0.000850 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4586966982 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007085683 -0.000000000 -0.004632593 2 8 -0.005351103 0.000000000 0.012918758 3 1 -0.001734580 -0.000000000 -0.008286165 ------------------------------------------------------------------- Cartesian Forces: Max 0.012918758 RMS 0.006136102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010634755 RMS 0.006384726 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 103 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.62D-06 DEPred=-6.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-03 DXNew= 8.4853D-01 2.2800D-02 Trust test= 1.00D+00 RLast= 7.60D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50741 R2 -0.09284 0.27965 R3 -0.04053 -0.09281 0.50739 A1 -0.08672 -0.03819 -0.08672 0.21394 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22916 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.29155799D-01 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81431 0.00380 0.00000 -0.00000 0.00000 1.81431 R2 2.99580 -0.00460 0.00001 0.00000 0.00001 2.99581 R3 1.81431 0.00380 0.00000 0.00000 0.00000 1.81431 A1 1.94255 -0.01063 0.00000 0.00000 0.00000 1.94255 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.900846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9601 -DE/DX = 0.0038 ! ! R2 R(1,3) 1.5853 -DE/DX = -0.0046 ! ! R3 R(2,3) 0.9601 -DE/DX = 0.0038 ! ! A1 A(1,2,3) 111.3 -DE/DX = -0.0106 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00327888 RMS(Int)= 0.00313446 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00313442 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00313442 Iteration 1 RMS(Cart)= 0.00100045 RMS(Int)= 0.00095017 Iteration 2 RMS(Cart)= 0.00030352 RMS(Int)= 0.00104535 Iteration 3 RMS(Cart)= 0.00009175 RMS(Int)= 0.00110696 Iteration 4 RMS(Cart)= 0.00002770 RMS(Int)= 0.00112794 Iteration 5 RMS(Cart)= 0.00000836 RMS(Int)= 0.00113448 Iteration 6 RMS(Cart)= 0.00000252 RMS(Int)= 0.00113646 Iteration 7 RMS(Cart)= 0.00000076 RMS(Int)= 0.00113707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.438110 0.000000 -0.053805 2 8 0 0.090273 -0.000000 0.745252 3 1 0 1.028915 -0.000000 0.553856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957957 0.000000 3 H 1.587896 0.957957 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 982.5853286 397.7570268 283.1400611 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1716890293 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001923 0.000000 -0.004643 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4585072193 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006659416 0.000000000 -0.006660305 2 8 -0.006660202 -0.000000000 0.016078946 3 1 0.000000786 0.000000000 -0.009418642 ------------------------------------------------------------------- Cartesian Forces: Max 0.016078946 RMS 0.007305318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012593977 RMS 0.007585378 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 104 out of 201 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 R3 A1 R1 0.50741 R2 -0.09284 0.27965 R3 -0.04053 -0.09281 0.50739 A1 -0.08672 -0.03819 -0.08672 0.21394 ITU= 0 Eigenvalues --- 0.22888 0.547931000.000001000.00000 RFO step: Lambda=-1.30447817D-05 EMin= 2.28881567D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00217920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81028 0.00525 0.00000 0.00346 0.00346 1.81374 R2 3.00069 -0.00406 0.00000 0.00574 0.00574 3.00643 R3 1.81028 0.00525 0.00000 0.00346 0.00346 1.81374 A1 1.95390 -0.01259 0.00000 0.00000 0.00000 1.95390 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-6.513066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.439383 0.000000 -0.054702 2 8 0 0.090012 -0.000000 0.745884 3 1 0 1.030450 -0.000000 0.554122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.959790 0.000000 3 H 1.590935 0.959790 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 978.8360789 396.2388335 282.0594446 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1541702948 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.39D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000346 0.000000 0.000836 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4585137312 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007766335 0.000000000 -0.005140189 2 8 -0.005909394 -0.000000000 0.014266608 3 1 -0.001856941 -0.000000000 -0.009126419 ------------------------------------------------------------------- Cartesian Forces: Max 0.014266608 RMS 0.006765388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011773463 RMS 0.007045034 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 104 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.51D-06 DEPred=-6.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-03 DXNew= 8.4853D-01 2.2647D-02 Trust test= 1.00D+00 RLast= 7.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50713 R2 -0.09298 0.27961 R3 -0.04080 -0.09296 0.50712 A1 -0.08672 -0.03827 -0.08671 0.21410 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22843 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.28432362D-01 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81374 0.00417 0.00000 -0.00000 0.00000 1.81374 R2 3.00643 -0.00502 0.00001 0.00000 0.00001 3.00644 R3 1.81374 0.00417 0.00000 0.00000 0.00000 1.81375 A1 1.95390 -0.01177 0.00000 0.00000 0.00000 1.95390 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.802368D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9598 -DE/DX = 0.0042 ! ! R2 R(1,3) 1.5909 -DE/DX = -0.005 ! ! R3 R(2,3) 0.9598 -DE/DX = 0.0042 ! ! A1 A(1,2,3) 111.95 -DE/DX = -0.0118 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00329234 RMS(Int)= 0.00311064 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00311060 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00311060 Iteration 1 RMS(Cart)= 0.00098930 RMS(Int)= 0.00092857 Iteration 2 RMS(Cart)= 0.00029555 RMS(Int)= 0.00102082 Iteration 3 RMS(Cart)= 0.00008798 RMS(Int)= 0.00107956 Iteration 4 RMS(Cart)= 0.00002616 RMS(Int)= 0.00109923 Iteration 5 RMS(Cart)= 0.00000778 RMS(Int)= 0.00110526 Iteration 6 RMS(Cart)= 0.00000231 RMS(Int)= 0.00110707 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.00110760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.441287 0.000000 -0.053437 2 8 0 0.091464 -0.000000 0.742377 3 1 0 1.030902 -0.000000 0.556363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957677 0.000000 3 H 1.593486 0.957677 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 999.9230748 394.9713077 283.1332102 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1731029353 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.40D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001921 0.000000 -0.004638 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4583071048 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007326676 -0.000000000 -0.007152317 2 8 -0.007203520 0.000000000 0.017390709 3 1 -0.000123155 0.000000000 -0.010238392 ------------------------------------------------------------------- Cartesian Forces: Max 0.017390709 RMS 0.007916250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013724243 RMS 0.008230019 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 105 out of 201 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 R3 A1 R1 0.50713 R2 -0.09298 0.27961 R3 -0.04080 -0.09296 0.50712 A1 -0.08672 -0.03827 -0.08671 0.21410 ITU= 0 Eigenvalues --- 0.22816 0.547931000.000001000.00000 RFO step: Lambda=-1.28251252D-05 EMin= 2.28164746D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00216417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80975 0.00559 0.00000 0.00343 0.00343 1.81318 R2 3.01125 -0.00448 0.00000 0.00571 0.00571 3.01696 R3 1.80975 0.00559 0.00000 0.00343 0.00343 1.81318 A1 1.96524 -0.01372 0.00000 0.00000 0.00000 1.96524 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.002882 0.001800 NO RMS Displacement 0.002164 0.001200 NO Predicted change in Energy=-6.403519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.442555 0.000000 -0.054326 2 8 0 0.091207 -0.000000 0.742998 3 1 0 1.032427 -0.000000 0.556631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.959493 0.000000 3 H 1.596509 0.959494 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 996.1410420 393.4769789 282.0620932 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1557352456 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.43D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000340 -0.000000 0.000821 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4583135073 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008431355 -0.000000000 -0.005648884 2 8 -0.006463884 0.000000000 0.015605281 3 1 -0.001967470 -0.000000000 -0.009956397 ------------------------------------------------------------------- Cartesian Forces: Max 0.015605281 RMS 0.007388467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012910103 RMS 0.007699883 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 105 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.40D-06 DEPred=-6.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.50D-03 DXNew= 8.4853D-01 2.2491D-02 Trust test= 1.00D+00 RLast= 7.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50685 R2 -0.09312 0.27959 R3 -0.04108 -0.09310 0.50683 A1 -0.08670 -0.03834 -0.08669 0.21423 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22772 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.27717981D-01 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81318 0.00452 0.00000 -0.00000 0.00000 1.81318 R2 3.01696 -0.00543 0.00001 0.00000 0.00001 3.01697 R3 1.81318 0.00452 0.00000 0.00000 0.00000 1.81318 A1 1.96524 -0.01291 0.00000 0.00000 0.00000 1.96524 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.676170D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9595 -DE/DX = 0.0045 ! ! R2 R(1,3) 1.5965 -DE/DX = -0.0054 ! ! R3 R(2,3) 0.9595 -DE/DX = 0.0045 ! ! A1 A(1,2,3) 112.6 -DE/DX = -0.0129 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00330576 RMS(Int)= 0.00308668 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00308663 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00308663 Iteration 1 RMS(Cart)= 0.00097802 RMS(Int)= 0.00090717 Iteration 2 RMS(Cart)= 0.00028766 RMS(Int)= 0.00099653 Iteration 3 RMS(Cart)= 0.00008430 RMS(Int)= 0.00105248 Iteration 4 RMS(Cart)= 0.00002468 RMS(Int)= 0.00107091 Iteration 5 RMS(Cart)= 0.00000722 RMS(Int)= 0.00107646 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.00107810 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00107858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.444443 0.000000 -0.053056 2 8 0 0.092658 -0.000000 0.739495 3 1 0 1.032864 -0.000000 0.558865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957400 0.000000 3 H 1.599026 0.957400 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1017.7729717 392.2390644 283.1254684 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1745078029 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.43D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001920 0.000000 -0.004634 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4580899959 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007978362 0.000000000 -0.007644907 2 8 -0.007742679 0.000000000 0.018692442 3 1 -0.000235683 -0.000000000 -0.011047535 ------------------------------------------------------------------- Cartesian Forces: Max 0.018692442 RMS 0.008521600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014851524 RMS 0.008869513 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 106 out of 201 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 R3 A1 R1 0.50685 R2 -0.09312 0.27959 R3 -0.04108 -0.09310 0.50683 A1 -0.08670 -0.03834 -0.08669 0.21423 ITU= 0 Eigenvalues --- 0.22746 0.547931000.000001000.00000 RFO step: Lambda=-1.26044083D-05 EMin= 2.27456914D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00214880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80922 0.00593 0.00000 0.00340 0.00340 1.81262 R2 3.02172 -0.00488 0.00000 0.00568 0.00568 3.02740 R3 1.80922 0.00593 0.00000 0.00340 0.00340 1.81263 A1 1.97658 -0.01485 0.00000 0.00000 0.00000 1.97659 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.002863 0.001800 NO RMS Displacement 0.002149 0.001200 NO Predicted change in Energy=-6.293518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.445706 0.000000 -0.053936 2 8 0 0.092405 -0.000000 0.740104 3 1 0 1.034379 -0.000000 0.559135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.959200 0.000000 3 H 1.602033 0.959200 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1013.9578151 390.7683710 282.0639692 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1572930941 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.46D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000334 -0.000000 0.000807 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4580962884 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009080593 0.000000000 -0.006158334 2 8 -0.007014287 -0.000000000 0.016934084 3 1 -0.002066307 0.000000000 -0.010775750 ------------------------------------------------------------------- Cartesian Forces: Max 0.016934084 RMS 0.008005082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014044049 RMS 0.008348984 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 106 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.29D-06 DEPred=-6.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-03 DXNew= 8.4853D-01 2.2331D-02 Trust test= 1.00D+00 RLast= 7.44D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50656 R2 -0.09326 0.27958 R3 -0.04138 -0.09324 0.50654 A1 -0.08666 -0.03840 -0.08665 0.21433 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22701 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.27012833D-01 Quartic linear search produced a step of 0.00137. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81262 0.00488 0.00000 -0.00000 0.00000 1.81263 R2 3.02740 -0.00583 0.00001 0.00000 0.00001 3.02741 R3 1.81263 0.00488 0.00000 0.00000 0.00000 1.81263 A1 1.97659 -0.01404 0.00000 0.00000 0.00000 1.97659 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.530216D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9592 -DE/DX = 0.0049 ! ! R2 R(1,3) 1.602 -DE/DX = -0.0058 ! ! R3 R(2,3) 0.9592 -DE/DX = 0.0049 ! ! A1 A(1,2,3) 113.25 -DE/DX = -0.014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00331914 RMS(Int)= 0.00306256 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00306252 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00306252 Iteration 1 RMS(Cart)= 0.00096664 RMS(Int)= 0.00088598 Iteration 2 RMS(Cart)= 0.00027985 RMS(Int)= 0.00097247 Iteration 3 RMS(Cart)= 0.00008073 RMS(Int)= 0.00102574 Iteration 4 RMS(Cart)= 0.00002326 RMS(Int)= 0.00104298 Iteration 5 RMS(Cart)= 0.00000670 RMS(Int)= 0.00104809 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.00104957 Iteration 7 RMS(Cart)= 0.00000056 RMS(Int)= 0.00105000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.447578 0.000000 -0.052661 2 8 0 0.093855 -0.000000 0.736604 3 1 0 1.034802 -0.000000 0.561360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957126 0.000000 3 H 1.604517 0.957127 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1036.1554755 389.5592868 283.1169310 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1759045431 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.47D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001918 0.000000 -0.004630 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4578561588 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008614332 0.000000000 -0.008137731 2 8 -0.008277393 -0.000000000 0.019983458 3 1 -0.000336939 0.000000000 -0.011845727 ------------------------------------------------------------------- Cartesian Forces: Max 0.019983458 RMS 0.009120904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015975178 RMS 0.009503417 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 107 out of 201 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 R3 A1 R1 0.50656 R2 -0.09326 0.27958 R3 -0.04138 -0.09324 0.50654 A1 -0.08666 -0.03840 -0.08665 0.21433 ITU= 0 Eigenvalues --- 0.22676 0.547931000.000001000.00000 RFO step: Lambda=-1.23828085D-05 EMin= 2.26758248D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00213311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80871 0.00626 0.00000 0.00337 0.00337 1.81208 R2 3.03210 -0.00527 0.00000 0.00565 0.00565 3.03775 R3 1.80871 0.00626 0.00000 0.00337 0.00337 1.81208 A1 1.98793 -0.01598 0.00000 0.00000 0.00000 1.98793 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.002843 0.001800 NO RMS Displacement 0.002133 0.001200 NO Predicted change in Energy=-6.183132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.448835 0.000000 -0.053533 2 8 0 0.093607 -0.000000 0.737203 3 1 0 1.036307 -0.000000 0.561633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958909 0.000000 3 H 1.607506 0.958909 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1032.3068377 388.1120002 282.0651634 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1588446847 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.50D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000328 0.000000 0.000792 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4578623411 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009713910 0.000000000 -0.006668186 2 8 -0.007560310 -0.000000000 0.018252313 3 1 -0.002153600 0.000000000 -0.011584127 ------------------------------------------------------------------- Cartesian Forces: Max 0.018252313 RMS 0.008614974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015174651 RMS 0.008992044 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 107 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.18D-06 DEPred=-6.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-03 DXNew= 8.4853D-01 2.2168D-02 Trust test= 1.00D+00 RLast= 7.39D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50626 R2 -0.09339 0.27958 R3 -0.04168 -0.09337 0.50624 A1 -0.08660 -0.03845 -0.08659 0.21442 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22632 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.26317070D-01 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81208 0.00522 0.00000 -0.00000 0.00000 1.81208 R2 3.03775 -0.00622 0.00001 0.00000 0.00001 3.03775 R3 1.81208 0.00522 0.00000 0.00000 0.00000 1.81208 A1 1.98793 -0.01517 0.00000 0.00000 0.00000 1.98793 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.371215D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9589 -DE/DX = 0.0052 ! ! R2 R(1,3) 1.6075 -DE/DX = -0.0062 ! ! R3 R(2,3) 0.9589 -DE/DX = 0.0052 ! ! A1 A(1,2,3) 113.9 -DE/DX = -0.0152 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00333247 RMS(Int)= 0.00303830 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00303825 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00303825 Iteration 1 RMS(Cart)= 0.00095514 RMS(Int)= 0.00086499 Iteration 2 RMS(Cart)= 0.00027213 RMS(Int)= 0.00094867 Iteration 3 RMS(Cart)= 0.00007725 RMS(Int)= 0.00099933 Iteration 4 RMS(Cart)= 0.00002191 RMS(Int)= 0.00101544 Iteration 5 RMS(Cart)= 0.00000621 RMS(Int)= 0.00102014 Iteration 6 RMS(Cart)= 0.00000176 RMS(Int)= 0.00102148 Iteration 7 RMS(Cart)= 0.00000050 RMS(Int)= 0.00102186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450692 0.000000 -0.052253 2 8 0 0.095056 -0.000000 0.733706 3 1 0 1.036715 -0.000000 0.563850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956855 0.000000 3 H 1.609957 0.956856 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1055.0920647 386.9309919 283.1076919 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1772940514 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001916 -0.000000 -0.004626 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4576058647 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009234449 -0.000000000 -0.008630436 2 8 -0.008807377 -0.000000000 0.021263056 3 1 -0.000427072 0.000000000 -0.012632620 ------------------------------------------------------------------- Cartesian Forces: Max 0.021263056 RMS 0.009713750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017094549 RMS 0.010131322 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 108 out of 201 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 R3 A1 R1 0.50626 R2 -0.09339 0.27958 R3 -0.04168 -0.09337 0.50624 A1 -0.08660 -0.03845 -0.08659 0.21442 ITU= 0 Eigenvalues --- 0.22607 0.547931000.000001000.00000 RFO step: Lambda=-1.21604991D-05 EMin= 2.26068895D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00211710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80819 0.00657 0.00000 0.00334 0.00334 1.81153 R2 3.04238 -0.00565 0.00000 0.00561 0.00561 3.04799 R3 1.80820 0.00657 0.00000 0.00334 0.00334 1.81153 A1 1.99927 -0.01709 0.00000 0.00000 0.00000 1.99927 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000957 0.000300 NO Maximum Displacement 0.002823 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-6.072431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.451942 0.000000 -0.053116 2 8 0 0.094812 -0.000000 0.734294 3 1 0 1.038209 -0.000000 0.564125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958621 0.000000 3 H 1.612928 0.958621 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1051.2095703 385.5068843 282.0657652 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1603908464 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.54D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000322 0.000000 0.000778 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4576119363 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010331165 -0.000000000 -0.007178083 2 8 -0.008101659 -0.000000000 0.019559255 3 1 -0.002229507 0.000000000 -0.012381172 ------------------------------------------------------------------- Cartesian Forces: Max 0.019559255 RMS 0.009217877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016301247 RMS 0.009628762 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 108 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.07D-06 DEPred=-6.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-03 DXNew= 8.4853D-01 2.2002D-02 Trust test= 1.00D+00 RLast= 7.33D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50595 R2 -0.09353 0.27959 R3 -0.04199 -0.09351 0.50592 A1 -0.08651 -0.03849 -0.08651 0.21448 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22563 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.25630842D-01 Quartic linear search produced a step of 0.00139. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81153 0.00555 0.00000 -0.00000 0.00000 1.81154 R2 3.04799 -0.00659 0.00001 0.00000 0.00001 3.04800 R3 1.81153 0.00555 0.00000 0.00000 0.00000 1.81154 A1 1.99927 -0.01630 0.00000 0.00000 0.00000 1.99927 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.204707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9586 -DE/DX = 0.0056 ! ! R2 R(1,3) 1.6129 -DE/DX = -0.0066 ! ! R3 R(2,3) 0.9586 -DE/DX = 0.0056 ! ! A1 A(1,2,3) 114.55 -DE/DX = -0.0163 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00334576 RMS(Int)= 0.00301389 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00301384 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00301384 Iteration 1 RMS(Cart)= 0.00094354 RMS(Int)= 0.00084421 Iteration 2 RMS(Cart)= 0.00026448 RMS(Int)= 0.00092511 Iteration 3 RMS(Cart)= 0.00007387 RMS(Int)= 0.00097325 Iteration 4 RMS(Cart)= 0.00002061 RMS(Int)= 0.00098830 Iteration 5 RMS(Cart)= 0.00000575 RMS(Int)= 0.00099261 Iteration 6 RMS(Cart)= 0.00000160 RMS(Int)= 0.00099382 Iteration 7 RMS(Cart)= 0.00000045 RMS(Int)= 0.00099416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453783 0.000000 -0.051831 2 8 0 0.096259 -0.000000 0.730800 3 1 0 1.038603 -0.000000 0.566335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956587 0.000000 3 H 1.615347 0.956588 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1074.6053009 384.3532235 283.0978431 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1786772065 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.54D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001914 -0.000000 -0.004622 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4573393890 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009838575 0.000000000 -0.009122668 2 8 -0.009332340 -0.000000000 0.022530534 3 1 -0.000506235 0.000000000 -0.013407866 ------------------------------------------------------------------- Cartesian Forces: Max 0.022530534 RMS 0.010299759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018208969 RMS 0.010752847 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 109 out of 201 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 R3 A1 R1 0.50595 R2 -0.09353 0.27959 R3 -0.04199 -0.09351 0.50592 A1 -0.08651 -0.03849 -0.08651 0.21448 ITU= 0 Eigenvalues --- 0.22539 0.547931000.000001000.00000 RFO step: Lambda=-1.19376472D-05 EMin= 2.25389005D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00210077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80769 0.00688 0.00000 0.00330 0.00330 1.81099 R2 3.05256 -0.00601 0.00000 0.00558 0.00558 3.05814 R3 1.80769 0.00688 0.00000 0.00330 0.00330 1.81099 A1 2.01062 -0.01821 0.00000 0.00000 0.00000 2.01062 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.002803 0.001800 NO RMS Displacement 0.002101 0.001200 NO Predicted change in Energy=-5.961485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.455028 0.000000 -0.052685 2 8 0 0.096021 -0.000000 0.731377 3 1 0 1.040086 -0.000000 0.566611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958336 0.000000 3 H 1.618299 0.958336 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1070.6885565 382.9520676 282.0658626 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1619323942 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.57D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000316 -0.000000 0.000763 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4573453498 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010932224 0.000000000 -0.007687660 2 8 -0.008638036 0.000000000 0.020854192 3 1 -0.002294188 -0.000000000 -0.013166532 ------------------------------------------------------------------- Cartesian Forces: Max 0.020854192 RMS 0.009813525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017423161 RMS 0.010258836 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 109 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.96D-06 DEPred=-5.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 8.4853D-01 2.1832D-02 Trust test= 1.00D+00 RLast= 7.28D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50563 R2 -0.09366 0.27962 R3 -0.04231 -0.09364 0.50560 A1 -0.08641 -0.03852 -0.08640 0.21451 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22495 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.24954277D-01 Quartic linear search produced a step of 0.00141. Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81099 0.00588 0.00000 -0.00000 0.00000 1.81100 R2 3.05814 -0.00695 0.00001 0.00000 0.00001 3.05815 R3 1.81099 0.00588 0.00000 0.00000 0.00000 1.81100 A1 2.01062 -0.01742 0.00000 0.00000 0.00000 2.01062 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.035210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9583 -DE/DX = 0.0059 ! ! R2 R(1,3) 1.6183 -DE/DX = -0.007 ! ! R3 R(2,3) 0.9583 -DE/DX = 0.0059 ! ! A1 A(1,2,3) 115.2 -DE/DX = -0.0174 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00335900 RMS(Int)= 0.00298933 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00298928 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00298928 Iteration 1 RMS(Cart)= 0.00093184 RMS(Int)= 0.00082364 Iteration 2 RMS(Cart)= 0.00025693 RMS(Int)= 0.00090181 Iteration 3 RMS(Cart)= 0.00007058 RMS(Int)= 0.00094752 Iteration 4 RMS(Cart)= 0.00001937 RMS(Int)= 0.00096155 Iteration 5 RMS(Cart)= 0.00000531 RMS(Int)= 0.00096551 Iteration 6 RMS(Cart)= 0.00000146 RMS(Int)= 0.00096660 Iteration 7 RMS(Cart)= 0.00000040 RMS(Int)= 0.00096690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.456853 0.000000 -0.051396 2 8 0 0.097466 -0.000000 0.727887 3 1 0 1.040466 0.000000 0.568813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956322 0.000000 3 H 1.620686 0.956322 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1094.7188946 381.8250503 283.0874749 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1800548670 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.58D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001913 -0.000000 -0.004617 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4570570121 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010426580 -0.000000000 -0.009614064 2 8 -0.009851991 -0.000000000 0.023785178 3 1 -0.000574589 0.000000000 -0.014171115 ------------------------------------------------------------------- Cartesian Forces: Max 0.023785178 RMS 0.010878577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019317752 RMS 0.011367621 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 110 out of 201 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 R3 A1 R1 0.50563 R2 -0.09366 0.27962 R3 -0.04231 -0.09364 0.50560 A1 -0.08641 -0.03852 -0.08640 0.21451 ITU= 0 Eigenvalues --- 0.22472 0.547931000.000001000.00000 RFO step: Lambda=-1.17144159D-05 EMin= 2.24718706D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00208414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80719 0.00718 0.00000 0.00327 0.00327 1.81046 R2 3.06265 -0.00636 0.00000 0.00554 0.00554 3.06820 R3 1.80719 0.00718 0.00000 0.00327 0.00327 1.81046 A1 2.02196 -0.01932 0.00000 0.00000 0.00000 2.02196 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-5.850363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.458091 0.000000 -0.052241 2 8 0 0.097232 -0.000000 0.728453 3 1 0 1.041938 0.000000 0.569091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.958053 0.000000 3 H 1.623619 0.958053 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1090.7674884 380.4466199 282.0655415 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1634701232 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.61D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000310 -0.000000 0.000749 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4570628618 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011516953 -0.000000000 -0.008196548 2 8 -0.009169141 -0.000000000 0.022136397 3 1 -0.002347813 0.000000000 -0.013939849 ------------------------------------------------------------------- Cartesian Forces: Max 0.022136397 RMS 0.010401647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018539700 RMS 0.010881957 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 110 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.85D-06 DEPred=-5.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-03 DXNew= 8.4853D-01 2.1659D-02 Trust test= 1.00D+00 RLast= 7.22D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50530 R2 -0.09379 0.27966 R3 -0.04264 -0.09378 0.50527 A1 -0.08629 -0.03854 -0.08628 0.21452 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22429 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.24287525D-01 Quartic linear search produced a step of 0.00142. Iteration 1 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81046 0.00619 0.00000 -0.00000 0.00000 1.81046 R2 3.06820 -0.00730 0.00001 0.00000 0.00001 3.06820 R3 1.81046 0.00619 0.00000 0.00000 0.00000 1.81046 A1 2.02196 -0.01854 0.00000 0.00000 0.00000 2.02196 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.866357D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9581 -DE/DX = 0.0062 ! ! R2 R(1,3) 1.6236 -DE/DX = -0.0073 ! ! R3 R(2,3) 0.9581 -DE/DX = 0.0062 ! ! A1 A(1,2,3) 115.85 -DE/DX = -0.0185 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00337218 RMS(Int)= 0.00296462 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00296458 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00296458 Iteration 1 RMS(Cart)= 0.00092003 RMS(Int)= 0.00080329 Iteration 2 RMS(Cart)= 0.00024946 RMS(Int)= 0.00087877 Iteration 3 RMS(Cart)= 0.00006740 RMS(Int)= 0.00092214 Iteration 4 RMS(Cart)= 0.00001819 RMS(Int)= 0.00093521 Iteration 5 RMS(Cart)= 0.00000491 RMS(Int)= 0.00093883 Iteration 6 RMS(Cart)= 0.00000132 RMS(Int)= 0.00093981 Iteration 7 RMS(Cart)= 0.00000036 RMS(Int)= 0.00094007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.459901 0.000000 -0.050947 2 8 0 0.098676 -0.000000 0.724965 3 1 0 1.042303 0.000000 0.571285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956059 0.000000 3 H 1.625974 0.956059 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1115.4577767 379.3455657 283.0766759 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1814278720 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.62D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001911 -0.000000 -0.004613 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4567590187 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010998335 -0.000000000 -0.010104257 2 8 -0.010366036 0.000000000 0.025026273 3 1 -0.000632300 -0.000000000 -0.014922017 ------------------------------------------------------------------- Cartesian Forces: Max 0.025026273 RMS 0.011449866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020420200 RMS 0.011975288 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 111 out of 201 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 R3 A1 R1 0.50530 R2 -0.09379 0.27966 R3 -0.04264 -0.09378 0.50527 A1 -0.08629 -0.03854 -0.08628 0.21452 ITU= 0 Eigenvalues --- 0.22406 0.547931000.000001000.00000 RFO step: Lambda=-1.14909609D-05 EMin= 2.24058144D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00206721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80669 0.00747 0.00000 0.00324 0.00324 1.80993 R2 3.07265 -0.00670 0.00000 0.00551 0.00551 3.07815 R3 1.80669 0.00747 0.00000 0.00324 0.00324 1.80993 A1 2.03331 -0.02042 0.00000 0.00000 0.00000 2.03331 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.002761 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-5.739132D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.461132 0.000000 -0.051783 2 8 0 0.098447 -0.000000 0.725520 3 1 0 1.043764 0.000000 0.571565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957772 0.000000 3 H 1.628887 0.957772 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1111.4712782 377.9896357 282.0648864 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1650048133 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000304 -0.000000 0.000734 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4567647573 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012085225 -0.000000000 -0.008704373 2 8 -0.009694670 0.000000000 0.023405140 3 1 -0.002390554 0.000000000 -0.014700767 ------------------------------------------------------------------- Cartesian Forces: Max 0.023405140 RMS 0.010981971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019650160 RMS 0.011497813 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 111 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.74D-06 DEPred=-5.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-03 DXNew= 8.4853D-01 2.1483D-02 Trust test= 1.00D+00 RLast= 7.16D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50497 R2 -0.09393 0.27971 R3 -0.04297 -0.09391 0.50494 A1 -0.08615 -0.03856 -0.08614 0.21451 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22363 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.23630700D-01 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80993 0.00650 0.00000 -0.00000 0.00000 1.80993 R2 3.07815 -0.00763 0.00001 0.00000 0.00001 3.07816 R3 1.80993 0.00650 0.00000 0.00000 0.00000 1.80993 A1 2.03331 -0.01965 0.00000 0.00000 0.00000 2.03331 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.701006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9578 -DE/DX = 0.0065 ! ! R2 R(1,3) 1.6289 -DE/DX = -0.0076 ! ! R3 R(2,3) 0.9578 -DE/DX = 0.0065 ! ! A1 A(1,2,3) 116.5 -DE/DX = -0.0197 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00338531 RMS(Int)= 0.00293977 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00293972 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00293972 Iteration 1 RMS(Cart)= 0.00090812 RMS(Int)= 0.00078316 Iteration 2 RMS(Cart)= 0.00024209 RMS(Int)= 0.00085600 Iteration 3 RMS(Cart)= 0.00006430 RMS(Int)= 0.00089710 Iteration 4 RMS(Cart)= 0.00001706 RMS(Int)= 0.00090926 Iteration 5 RMS(Cart)= 0.00000453 RMS(Int)= 0.00091257 Iteration 6 RMS(Cart)= 0.00000120 RMS(Int)= 0.00091345 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.00091369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.462926 0.000000 -0.050485 2 8 0 0.099890 -0.000000 0.722036 3 1 0 1.044116 0.000000 0.573752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955799 0.000000 3 H 1.631210 0.955799 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1136.8481734 376.9138867 283.0655325 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1827970373 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001909 -0.000000 -0.004609 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4564456988 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011553716 0.000000000 -0.010592875 2 8 -0.010874176 0.000000000 0.026253096 3 1 -0.000679540 -0.000000000 -0.015660221 ------------------------------------------------------------------- Cartesian Forces: Max 0.026253096 RMS 0.012013300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021515604 RMS 0.012575496 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 112 out of 201 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 R3 A1 R1 0.50497 R2 -0.09393 0.27971 R3 -0.04297 -0.09391 0.50494 A1 -0.08615 -0.03856 -0.08614 0.21451 ITU= 0 Eigenvalues --- 0.22341 0.547931000.000001000.00000 RFO step: Lambda=-1.12674336D-05 EMin= 2.23407433D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00204999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80620 0.00775 0.00000 0.00320 0.00320 1.80940 R2 3.08254 -0.00703 0.00000 0.00547 0.00547 3.08801 R3 1.80620 0.00775 0.00000 0.00320 0.00320 1.80940 A1 2.04465 -0.02152 0.00000 0.00000 0.00000 2.04465 Item Value Threshold Converged? Maximum Force 0.001222 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-5.627862D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.464150 0.000000 -0.051311 2 8 0 0.099664 -0.000000 0.722581 3 1 0 1.045565 0.000000 0.574033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957494 0.000000 3 H 1.634104 0.957494 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1132.8261331 375.5802331 282.0639800 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1665372210 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.68D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000298 -0.000000 0.000720 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4564513261 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012636914 -0.000000000 -0.009210756 2 8 -0.010214321 -0.000000000 0.024659686 3 1 -0.002422593 0.000000000 -0.015448929 ------------------------------------------------------------------- Cartesian Forces: Max 0.024659686 RMS 0.011554222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020753823 RMS 0.012106089 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 112 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.63D-06 DEPred=-5.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-03 DXNew= 8.4853D-01 2.1304D-02 Trust test= 1.00D+00 RLast= 7.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50463 R2 -0.09406 0.27978 R3 -0.04332 -0.09404 0.50459 A1 -0.08599 -0.03856 -0.08598 0.21447 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22298 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.22983920D-01 Quartic linear search produced a step of 0.00146. Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80940 0.00679 0.00000 -0.00000 0.00000 1.80941 R2 3.08801 -0.00795 0.00001 0.00000 0.00001 3.08802 R3 1.80940 0.00679 0.00000 0.00000 0.00000 1.80941 A1 2.04465 -0.02075 0.00000 0.00000 0.00000 2.04465 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.541356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9575 -DE/DX = 0.0068 ! ! R2 R(1,3) 1.6341 -DE/DX = -0.008 ! ! R3 R(2,3) 0.9575 -DE/DX = 0.0068 ! ! A1 A(1,2,3) 117.15 -DE/DX = -0.0208 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00339839 RMS(Int)= 0.00291477 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00291472 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00291472 Iteration 1 RMS(Cart)= 0.00089612 RMS(Int)= 0.00076325 Iteration 2 RMS(Cart)= 0.00023481 RMS(Int)= 0.00083349 Iteration 3 RMS(Cart)= 0.00006130 RMS(Int)= 0.00087242 Iteration 4 RMS(Cart)= 0.00001599 RMS(Int)= 0.00088372 Iteration 5 RMS(Cart)= 0.00000417 RMS(Int)= 0.00088674 Iteration 6 RMS(Cart)= 0.00000109 RMS(Int)= 0.00088753 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00088774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.465930 0.000000 -0.050009 2 8 0 0.101106 -0.000000 0.719100 3 1 0 1.045903 -0.000000 0.576212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955540 0.000000 3 H 1.636395 0.955540 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1158.9176887 374.5291531 283.0541292 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1841631559 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.69D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001907 0.000000 -0.004605 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4561173467 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012092602 0.000000000 -0.011079543 2 8 -0.011376114 -0.000000000 0.027464921 3 1 -0.000716488 0.000000000 -0.016385378 ------------------------------------------------------------------- Cartesian Forces: Max 0.027464921 RMS 0.012568563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022603240 RMS 0.013167898 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 113 out of 201 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 R3 A1 R1 0.50463 R2 -0.09406 0.27978 R3 -0.04332 -0.09404 0.50459 A1 -0.08599 -0.03856 -0.08598 0.21447 ITU= 0 Eigenvalues --- 0.22277 0.547931000.000001000.00000 RFO step: Lambda=-1.10439791D-05 EMin= 2.22766687D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00203248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80571 0.00803 0.00000 0.00317 0.00317 1.80888 R2 3.09234 -0.00734 0.00000 0.00543 0.00543 3.09777 R3 1.80571 0.00803 0.00000 0.00317 0.00317 1.80888 A1 2.05600 -0.02260 0.00000 0.00000 0.00000 2.05600 Item Value Threshold Converged? Maximum Force 0.001209 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.002717 0.001800 NO RMS Displacement 0.002032 0.001200 NO Predicted change in Energy=-5.516617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.467146 0.000000 -0.050825 2 8 0 0.100885 -0.000000 0.719633 3 1 0 1.047340 -0.000000 0.576495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.957218 0.000000 3 H 1.639268 0.957218 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1154.8596374 373.2175533 282.0629029 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1680680832 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.72D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000292 0.000000 0.000706 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4561228628 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013171900 -0.000000000 -0.009715314 2 8 -0.010727785 -0.000000000 0.025899293 3 1 -0.002444114 0.000000000 -0.016183979 ------------------------------------------------------------------- Cartesian Forces: Max 0.025899293 RMS 0.012118122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021849958 RMS 0.012706465 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 113 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.52D-06 DEPred=-5.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-03 DXNew= 8.4853D-01 2.1122D-02 Trust test= 1.00D+00 RLast= 7.04D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50428 R2 -0.09419 0.27986 R3 -0.04367 -0.09417 0.50424 A1 -0.08581 -0.03855 -0.08580 0.21441 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22235 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.22347301D-01 Quartic linear search produced a step of 0.00147. Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80888 0.00708 0.00000 -0.00000 0.00000 1.80888 R2 3.09777 -0.00826 0.00001 0.00000 0.00001 3.09778 R3 1.80888 0.00708 0.00000 0.00000 0.00000 1.80888 A1 2.05600 -0.02185 0.00000 0.00000 0.00000 2.05600 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.389047D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9572 -DE/DX = 0.0071 ! ! R2 R(1,3) 1.6393 -DE/DX = -0.0083 ! ! R3 R(2,3) 0.9572 -DE/DX = 0.0071 ! ! A1 A(1,2,3) 117.8 -DE/DX = -0.0218 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00341140 RMS(Int)= 0.00288962 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00288958 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00288958 Iteration 1 RMS(Cart)= 0.00088403 RMS(Int)= 0.00074357 Iteration 2 RMS(Cart)= 0.00022763 RMS(Int)= 0.00081126 Iteration 3 RMS(Cart)= 0.00005840 RMS(Int)= 0.00084809 Iteration 4 RMS(Cart)= 0.00001497 RMS(Int)= 0.00085858 Iteration 5 RMS(Cart)= 0.00000384 RMS(Int)= 0.00086134 Iteration 6 RMS(Cart)= 0.00000098 RMS(Int)= 0.00086205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.468910 0.000000 -0.049519 2 8 0 0.102326 -0.000000 0.716156 3 1 0 1.047664 -0.000000 0.578666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955284 0.000000 3 H 1.641528 0.955284 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1181.6938984 372.1905824 283.0424949 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1855260448 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.73D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001905 -0.000000 -0.004600 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4557742816 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012614910 0.000000000 -0.011563778 2 8 -0.011871484 0.000000000 0.028660865 3 1 -0.000743426 -0.000000000 -0.017097086 ------------------------------------------------------------------- Cartesian Forces: Max 0.028660865 RMS 0.013115289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023682272 RMS 0.013752094 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 114 out of 201 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 R3 A1 R1 0.50428 R2 -0.09419 0.27986 R3 -0.04367 -0.09417 0.50424 A1 -0.08581 -0.03855 -0.08580 0.21441 ITU= 0 Eigenvalues --- 0.22214 0.547931000.000001000.00000 RFO step: Lambda=-1.08195539D-05 EMin= 2.22136036D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00201457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80523 0.00829 0.00000 0.00314 0.00314 1.80836 R2 3.10204 -0.00764 0.00000 0.00539 0.00539 3.10743 R3 1.80523 0.00829 0.00000 0.00314 0.00314 1.80836 A1 2.06734 -0.02368 0.00000 0.00000 0.00000 2.06734 Item Value Threshold Converged? Maximum Force 0.001197 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.002694 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-5.390634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.470119 0.000000 -0.050326 2 8 0 0.102109 -0.000000 0.716679 3 1 0 1.049089 -0.000000 0.578951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956944 0.000000 3 H 1.644380 0.956943 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1177.6006817 370.9008445 282.0617739 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1695987411 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.76D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000286 -0.000000 0.000692 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4557796718 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013690016 0.000000000 -0.010217704 2 8 -0.011234774 -0.000000000 0.027123263 3 1 -0.002455242 0.000000000 -0.016905559 ------------------------------------------------------------------- Cartesian Forces: Max 0.027123263 RMS 0.012673400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022937833 RMS 0.013298629 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 114 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.39D-06 DEPred=-5.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-03 DXNew= 8.4853D-01 2.0936D-02 Trust test= 1.00D+00 RLast= 6.98D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50393 R2 -0.09432 0.27993 R3 -0.04401 -0.09431 0.50389 A1 -0.08563 -0.03853 -0.08561 0.21433 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22172 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.21720969D-01 Quartic linear search produced a step of 0.00021. Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80836 0.00735 0.00000 -0.00000 0.00000 1.80836 R2 3.10743 -0.00855 0.00000 -0.00000 0.00000 3.10743 R3 1.80836 0.00735 0.00000 0.00000 0.00000 1.80836 A1 2.06734 -0.02294 0.00000 0.00000 0.00000 2.06734 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.915599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9569 -DE/DX = 0.0074 ! ! R2 R(1,3) 1.6444 -DE/DX = -0.0086 ! ! R3 R(2,3) 0.9569 -DE/DX = 0.0074 ! ! A1 A(1,2,3) 118.45 -DE/DX = -0.0229 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00342440 RMS(Int)= 0.00286437 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00286432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00286432 Iteration 1 RMS(Cart)= 0.00087183 RMS(Int)= 0.00072409 Iteration 2 RMS(Cart)= 0.00022054 RMS(Int)= 0.00078928 Iteration 3 RMS(Cart)= 0.00005559 RMS(Int)= 0.00082409 Iteration 4 RMS(Cart)= 0.00001400 RMS(Int)= 0.00083382 Iteration 5 RMS(Cart)= 0.00000352 RMS(Int)= 0.00083633 Iteration 6 RMS(Cart)= 0.00000089 RMS(Int)= 0.00083696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.471867 0.000000 -0.049014 2 8 0 0.103548 -0.000000 0.713203 3 1 0 1.049398 -0.000000 0.581114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955028 0.000000 3 H 1.646605 0.955028 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1205.2161383 369.8989562 283.0321372 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1869097900 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.77D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001904 0.000000 -0.004597 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4554167525 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013119008 0.000000000 -0.012047214 2 8 -0.012360964 0.000000000 0.029842563 3 1 -0.000758044 -0.000000000 -0.017795349 ------------------------------------------------------------------- Cartesian Forces: Max 0.029842563 RMS 0.013653916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024753134 RMS 0.014328471 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 115 out of 201 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 R3 A1 R1 0.50393 R2 -0.09432 0.27993 R3 -0.04401 -0.09431 0.50389 A1 -0.08563 -0.03853 -0.08561 0.21433 ITU= 0 Eigenvalues --- 0.22152 0.547931000.000001000.00000 RFO step: Lambda=-1.06255629D-05 EMin= 2.21515506D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00199923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80474 0.00854 0.00000 0.00311 0.00311 1.80785 R2 3.11163 -0.00792 0.00000 0.00535 0.00535 3.11699 R3 1.80474 0.00854 0.00000 0.00311 0.00311 1.80785 A1 2.07869 -0.02475 0.00000 0.00000 0.00000 2.07869 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.002674 0.001800 NO RMS Displacement 0.001999 0.001200 NO Predicted change in Energy=-5.295074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.473070 0.000000 -0.049813 2 8 0 0.103336 -0.000000 0.713716 3 1 0 1.050813 -0.000000 0.581400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956672 0.000000 3 H 1.649439 0.956671 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1201.0801859 368.6291048 282.0605805 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1711284832 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000281 -0.000000 0.000678 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4554220470 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014191264 -0.000000000 -0.010717428 2 8 -0.011734933 -0.000000000 0.028330745 3 1 -0.002456331 0.000000000 -0.017613317 ------------------------------------------------------------------- Cartesian Forces: Max 0.028330745 RMS 0.013219756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024016635 RMS 0.013882208 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 115 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.29D-06 DEPred=-5.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-03 DXNew= 8.4853D-01 2.0777D-02 Trust test= 1.00D+00 RLast= 6.93D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50357 R2 -0.09444 0.28003 R3 -0.04438 -0.09443 0.50353 A1 -0.08541 -0.03850 -0.08539 0.21421 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22111 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.21106752D-01 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80785 0.00762 0.00000 -0.00000 0.00000 1.80785 R2 3.11699 -0.00883 0.00000 0.00000 0.00000 3.11699 R3 1.80785 0.00762 0.00000 0.00000 0.00000 1.80785 A1 2.07869 -0.02402 0.00000 0.00000 0.00000 2.07869 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-4.466133D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9567 -DE/DX = 0.0076 ! ! R2 R(1,3) 1.6494 -DE/DX = -0.0088 ! ! R3 R(2,3) 0.9567 -DE/DX = 0.0076 ! ! A1 A(1,2,3) 119.1 -DE/DX = -0.024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00343729 RMS(Int)= 0.00283892 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00283888 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00283888 Iteration 1 RMS(Cart)= 0.00085957 RMS(Int)= 0.00070487 Iteration 2 RMS(Cart)= 0.00021356 RMS(Int)= 0.00076761 Iteration 3 RMS(Cart)= 0.00005287 RMS(Int)= 0.00080049 Iteration 4 RMS(Cart)= 0.00001308 RMS(Int)= 0.00080950 Iteration 5 RMS(Cart)= 0.00000323 RMS(Int)= 0.00081177 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00081234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.474803 0.000000 -0.048497 2 8 0 0.104774 -0.000000 0.710244 3 1 0 1.051108 -0.000000 0.583556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954776 0.000000 3 H 1.651634 0.954776 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1229.5036379 367.6499920 283.0203646 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1882700689 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.80D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001902 -0.000000 -0.004593 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4550451194 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013607815 -0.000000000 -0.012525622 2 8 -0.012842420 -0.000000000 0.031004863 3 1 -0.000765396 0.000000000 -0.018479241 ------------------------------------------------------------------- Cartesian Forces: Max 0.031004863 RMS 0.014182780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025812949 RMS 0.014895362 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 116 out of 201 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 R3 A1 R1 0.50357 R2 -0.09444 0.28003 R3 -0.04438 -0.09443 0.50353 A1 -0.08541 -0.03850 -0.08539 0.21421 ITU= 0 Eigenvalues --- 0.22091 0.547931000.000001000.00000 RFO step: Lambda=-1.04011196D-05 EMin= 2.20907090D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00198072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80427 0.00878 0.00000 0.00307 0.00307 1.80734 R2 3.12114 -0.00819 0.00000 0.00531 0.00531 3.12645 R3 1.80427 0.00878 0.00000 0.00307 0.00307 1.80734 A1 2.09003 -0.02581 0.00000 0.00000 0.00000 2.09003 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000875 0.000300 NO Maximum Displacement 0.002650 0.001800 NO RMS Displacement 0.001981 0.001200 NO Predicted change in Energy=-5.184248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.475998 0.000000 -0.049286 2 8 0 0.104566 -0.000000 0.710747 3 1 0 1.052510 -0.000000 0.583843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956401 0.000000 3 H 1.654445 0.956401 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1225.3303228 366.4016614 282.0594613 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1726589878 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.83D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000275 -0.000000 0.000664 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4550503032 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014675461 -0.000000000 -0.011214166 2 8 -0.012227985 0.000000000 0.029521065 3 1 -0.002447476 0.000000000 -0.018306899 ------------------------------------------------------------------- Cartesian Forces: Max 0.029521065 RMS 0.013756923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025085682 RMS 0.014456942 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 116 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.18D-06 DEPred=-5.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-03 DXNew= 8.4853D-01 2.0584D-02 Trust test= 1.00D+00 RLast= 6.86D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50320 R2 -0.09457 0.28015 R3 -0.04475 -0.09456 0.50316 A1 -0.08517 -0.03846 -0.08516 0.21407 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.22050 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.20501230D-01 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80734 0.00787 0.00000 -0.00000 0.00000 1.80734 R2 3.12645 -0.00910 0.00000 0.00000 0.00000 3.12645 R3 1.80734 0.00787 0.00000 0.00000 0.00000 1.80734 A1 2.09003 -0.02509 0.00000 0.00000 0.00000 2.09003 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-4.039528D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9564 -DE/DX = 0.0079 ! ! R2 R(1,3) 1.6544 -DE/DX = -0.0091 ! ! R3 R(2,3) 0.9564 -DE/DX = 0.0079 ! ! A1 A(1,2,3) 119.75 -DE/DX = -0.0251 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00345011 RMS(Int)= 0.00281334 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00281329 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00281329 Iteration 1 RMS(Cart)= 0.00084723 RMS(Int)= 0.00068590 Iteration 2 RMS(Cart)= 0.00020668 RMS(Int)= 0.00074623 Iteration 3 RMS(Cart)= 0.00005024 RMS(Int)= 0.00077724 Iteration 4 RMS(Cart)= 0.00001220 RMS(Int)= 0.00078558 Iteration 5 RMS(Cart)= 0.00000296 RMS(Int)= 0.00078764 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00078815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.477716 0.000000 -0.047966 2 8 0 0.106003 -0.000000 0.707278 3 1 0 1.052792 -0.000000 0.585991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954527 0.000000 3 H 1.656610 0.954526 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1254.5962982 365.4447533 283.0086523 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1896302787 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.84D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001901 0.000000 -0.004588 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4546596811 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014079694 0.000000000 -0.013000535 2 8 -0.013316455 -0.000000000 0.032149224 3 1 -0.000763239 0.000000000 -0.019148689 ------------------------------------------------------------------- Cartesian Forces: Max 0.032149224 RMS 0.014702256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026861986 RMS 0.015453082 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 117 out of 201 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 R3 A1 R1 0.50320 R2 -0.09457 0.28015 R3 -0.04475 -0.09456 0.50316 A1 -0.08517 -0.03846 -0.08516 0.21407 ITU= 0 Eigenvalues --- 0.22031 0.547931000.000001000.00000 RFO step: Lambda=-1.01774413D-05 EMin= 2.20307286D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00196198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80379 0.00901 0.00000 0.00304 0.00304 1.80683 R2 3.13054 -0.00845 0.00000 0.00527 0.00527 3.13581 R3 1.80379 0.00901 0.00000 0.00304 0.00304 1.80683 A1 2.10138 -0.02686 0.00000 0.00000 0.00000 2.10138 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.002626 0.001800 NO RMS Displacement 0.001962 0.001200 NO Predicted change in Energy=-5.073756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.478902 0.000000 -0.048745 2 8 0 0.105799 -0.000000 0.707770 3 1 0 1.054182 -0.000000 0.586279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.956133 0.000000 3 H 1.659398 0.956132 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1250.3850430 364.2177130 282.0584686 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1741905649 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.87D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000269 0.000000 0.000650 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4546647545 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015142530 -0.000000000 -0.011707489 2 8 -0.012713604 -0.000000000 0.030693439 3 1 -0.002428925 0.000000000 -0.018985949 ------------------------------------------------------------------- Cartesian Forces: Max 0.030693439 RMS 0.014284609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026144153 RMS 0.015022467 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 117 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.07D-06 DEPred=-5.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-03 DXNew= 8.4853D-01 2.0389D-02 Trust test= 1.00D+00 RLast= 6.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50282 R2 -0.09470 0.28028 R3 -0.04512 -0.09469 0.50278 A1 -0.08492 -0.03841 -0.08490 0.21391 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21991 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.19906359D-01 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80683 0.00812 0.00000 -0.00000 0.00000 1.80683 R2 3.13581 -0.00935 0.00000 0.00000 0.00000 3.13581 R3 1.80683 0.00812 0.00000 0.00000 0.00000 1.80683 A1 2.10138 -0.02614 0.00000 0.00000 0.00000 2.10138 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.637807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9561 -DE/DX = 0.0081 ! ! R2 R(1,3) 1.6594 -DE/DX = -0.0093 ! ! R3 R(2,3) 0.9561 -DE/DX = 0.0081 ! ! A1 A(1,2,3) 120.4 -DE/DX = -0.0261 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00346287 RMS(Int)= 0.00278761 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00278756 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00278756 Iteration 1 RMS(Cart)= 0.00083481 RMS(Int)= 0.00066716 Iteration 2 RMS(Cart)= 0.00019992 RMS(Int)= 0.00072514 Iteration 3 RMS(Cart)= 0.00004770 RMS(Int)= 0.00075436 Iteration 4 RMS(Cart)= 0.00001137 RMS(Int)= 0.00076206 Iteration 5 RMS(Cart)= 0.00000271 RMS(Int)= 0.00076394 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00076439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.480606 0.000000 -0.047421 2 8 0 0.107235 -0.000000 0.704304 3 1 0 1.054450 -0.000000 0.588420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954278 0.000000 3 H 1.661532 0.954278 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1280.5300617 363.2824819 282.9970733 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1909910696 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001899 0.000000 -0.004584 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4542607567 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014534550 0.000000000 -0.013471554 2 8 -0.013782759 -0.000000000 0.033274900 3 1 -0.000751791 -0.000000000 -0.019803346 ------------------------------------------------------------------- Cartesian Forces: Max 0.033274900 RMS 0.015212046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027899463 RMS 0.016001290 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 118 out of 201 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 R3 A1 R1 0.50282 R2 -0.09470 0.28028 R3 -0.04512 -0.09469 0.50278 A1 -0.08492 -0.03841 -0.08490 0.21391 ITU= 0 Eigenvalues --- 0.21972 0.547931000.000001000.00000 RFO step: Lambda=-9.95452107D-06 EMin= 2.19718049D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00194297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80332 0.00923 0.00000 0.00300 0.00300 1.80633 R2 3.13984 -0.00869 0.00000 0.00522 0.00522 3.14507 R3 1.80332 0.00923 0.00000 0.00300 0.00300 1.80632 A1 2.11272 -0.02790 0.00000 0.00000 0.00000 2.11272 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.001943 0.001200 NO Predicted change in Energy=-4.963586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.481783 0.000000 -0.048190 2 8 0 0.107035 -0.000000 0.704785 3 1 0 1.055827 -0.000000 0.588708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955866 0.000000 3 H 1.664297 0.955865 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1276.2803099 362.0765166 282.0576820 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1757239777 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.90D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000264 -0.000000 0.000636 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4542657200 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015592367 0.000000000 -0.012197004 2 8 -0.013191482 -0.000000000 0.031847122 3 1 -0.002400884 -0.000000000 -0.019650118 ------------------------------------------------------------------- Cartesian Forces: Max 0.031847122 RMS 0.014802532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027191267 RMS 0.015578454 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 118 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.96D-06 DEPred=-4.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-03 DXNew= 8.4853D-01 2.0192D-02 Trust test= 1.00D+00 RLast= 6.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50244 R2 -0.09483 0.28041 R3 -0.04551 -0.09482 0.50240 A1 -0.08465 -0.03835 -0.08463 0.21372 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21932 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.19322286D-01 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80633 0.00835 0.00000 -0.00000 0.00000 1.80633 R2 3.14507 -0.00959 0.00000 0.00000 0.00000 3.14507 R3 1.80632 0.00835 0.00000 0.00000 0.00000 1.80633 A1 2.11272 -0.02719 0.00000 0.00000 0.00000 2.11272 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.262111D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9559 -DE/DX = 0.0084 ! ! R2 R(1,3) 1.6643 -DE/DX = -0.0096 ! ! R3 R(2,3) 0.9559 -DE/DX = 0.0084 ! ! A1 A(1,2,3) 121.05 -DE/DX = -0.0272 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00347556 RMS(Int)= 0.00276173 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00276168 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00276168 Iteration 1 RMS(Cart)= 0.00082232 RMS(Int)= 0.00064866 Iteration 2 RMS(Cart)= 0.00019325 RMS(Int)= 0.00070434 Iteration 3 RMS(Cart)= 0.00004526 RMS(Int)= 0.00073186 Iteration 4 RMS(Cart)= 0.00001059 RMS(Int)= 0.00073896 Iteration 5 RMS(Cart)= 0.00000248 RMS(Int)= 0.00074065 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00074105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.483473 0.000000 -0.046862 2 8 0 0.108470 -0.000000 0.701323 3 1 0 1.056082 -0.000000 0.590842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954032 0.000000 3 H 1.666402 0.954031 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1307.3428981 361.1624418 282.9857011 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1923531107 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.91D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001897 0.000000 -0.004580 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4538486702 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014972294 0.000000000 -0.013938282 2 8 -0.014241023 -0.000000000 0.034381150 3 1 -0.000731271 -0.000000000 -0.020442868 ------------------------------------------------------------------- Cartesian Forces: Max 0.034381150 RMS 0.015711854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028924593 RMS 0.016539645 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 119 out of 201 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 R3 A1 R1 0.50244 R2 -0.09483 0.28041 R3 -0.04551 -0.09482 0.50240 A1 -0.08465 -0.03835 -0.08463 0.21372 ITU= 0 Eigenvalues --- 0.21914 0.547931000.000001000.00000 RFO step: Lambda=-9.73248948D-06 EMin= 2.19139524D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00192372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80286 0.00943 0.00000 0.00297 0.00297 1.80582 R2 3.14904 -0.00892 0.00000 0.00518 0.00518 3.15422 R3 1.80286 0.00943 0.00000 0.00297 0.00297 1.80582 A1 2.12407 -0.02892 0.00000 0.00000 0.00000 2.12407 Item Value Threshold Converged? Maximum Force 0.001135 0.000450 NO RMS Force 0.000843 0.000300 NO Maximum Displacement 0.002577 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-4.853797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.484641 0.000000 -0.047622 2 8 0 0.108275 -0.000000 0.701794 3 1 0 1.057446 -0.000000 0.591131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955601 0.000000 3 H 1.669143 0.955600 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1303.0540691 359.9773376 282.0571714 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1772598398 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.94D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000258 -0.000000 0.000623 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4538535236 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016024883 0.000000000 -0.012682302 2 8 -0.013661306 -0.000000000 0.032981360 3 1 -0.002363577 0.000000000 -0.020299058 ------------------------------------------------------------------- Cartesian Forces: Max 0.032981360 RMS 0.015310408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028226227 RMS 0.016124569 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 119 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.85D-06 DEPred=-4.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-03 DXNew= 8.4853D-01 1.9992D-02 Trust test= 1.00D+00 RLast= 6.66D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50206 R2 -0.09495 0.28057 R3 -0.04589 -0.09494 0.50201 A1 -0.08436 -0.03827 -0.08434 0.21351 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21875 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.18749155D-01 Quartic linear search produced a step of 0.00058. Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80582 0.00857 0.00000 0.00000 0.00000 1.80583 R2 3.15422 -0.00981 0.00000 0.00000 0.00000 3.15423 R3 1.80582 0.00857 0.00000 -0.00000 0.00000 1.80582 A1 2.12407 -0.02823 0.00000 0.00000 0.00000 2.12407 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.913065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9556 -DE/DX = 0.0086 ! ! R2 R(1,3) 1.6691 -DE/DX = -0.0098 ! ! R3 R(2,3) 0.9556 -DE/DX = 0.0086 ! ! A1 A(1,2,3) 121.7 -DE/DX = -0.0282 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00348817 RMS(Int)= 0.00273571 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00273567 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00273567 Iteration 1 RMS(Cart)= 0.00080976 RMS(Int)= 0.00063041 Iteration 2 RMS(Cart)= 0.00018670 RMS(Int)= 0.00068383 Iteration 3 RMS(Cart)= 0.00004290 RMS(Int)= 0.00070972 Iteration 4 RMS(Cart)= 0.00000985 RMS(Int)= 0.00071626 Iteration 5 RMS(Cart)= 0.00000226 RMS(Int)= 0.00071779 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00071815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.486316 0.000000 -0.046289 2 8 0 0.109707 -0.000000 0.698335 3 1 0 1.057688 -0.000000 0.593258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953787 0.000000 3 H 1.671218 0.953786 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1335.0749302 359.0839156 282.9746070 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1937170465 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.95D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001895 -0.000000 -0.004576 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4534237503 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015392843 -0.000000000 -0.014400318 2 8 -0.014690938 -0.000000000 0.035467232 3 1 -0.000701906 0.000000000 -0.021066914 ------------------------------------------------------------------- Cartesian Forces: Max 0.035467232 RMS 0.016201387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029936579 RMS 0.017067809 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 120 out of 201 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 R3 A1 R1 0.50206 R2 -0.09495 0.28057 R3 -0.04589 -0.09494 0.50201 A1 -0.08436 -0.03827 -0.08434 0.21351 ITU= 0 Eigenvalues --- 0.21857 0.547931000.000001000.00000 RFO step: Lambda=-9.51147017D-06 EMin= 2.18571857D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00190422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80240 0.00963 0.00000 0.00293 0.00293 1.80533 R2 3.15814 -0.00914 0.00000 0.00513 0.00513 3.16328 R3 1.80239 0.00963 0.00000 0.00293 0.00293 1.80532 A1 2.13541 -0.02994 0.00000 0.00000 0.00000 2.13541 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.001904 0.001200 NO Predicted change in Energy=-4.744447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.487476 0.000000 -0.047039 2 8 0 0.109517 -0.000000 0.698795 3 1 0 1.059038 -0.000000 0.593547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955337 0.000000 3 H 1.673934 0.955336 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1330.7464188 357.9194603 282.0570048 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1787987432 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.97D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000252 -0.000000 0.000609 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4534284944 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016439998 0.000000000 -0.013162974 2 8 -0.014122762 -0.000000000 0.034095396 3 1 -0.002317236 -0.000000000 -0.020932422 ------------------------------------------------------------------- Cartesian Forces: Max 0.034095396 RMS 0.015807950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029248230 RMS 0.016660477 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 120 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.74D-06 DEPred=-4.74D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 8.4853D-01 1.9789D-02 Trust test= 1.00D+00 RLast= 6.60D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50167 R2 -0.09508 0.28073 R3 -0.04628 -0.09507 0.50162 A1 -0.08406 -0.03818 -0.08404 0.21327 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21819 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.18187118D-01 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80533 0.00878 0.00000 0.00000 0.00000 1.80533 R2 3.16328 -0.01002 0.00000 0.00000 0.00000 3.16328 R3 1.80532 0.00878 0.00000 -0.00000 0.00000 1.80533 A1 2.13541 -0.02925 0.00000 0.00000 0.00000 2.13541 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.590763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9553 -DE/DX = 0.0088 ! ! R2 R(1,3) 1.6739 -DE/DX = -0.01 ! ! R3 R(2,3) 0.9553 -DE/DX = 0.0088 ! ! A1 A(1,2,3) 122.35 -DE/DX = -0.0292 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00350072 RMS(Int)= 0.00270955 Iteration 2 RMS(Cart)= 0.00001061 RMS(Int)= 0.00270950 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00270950 Iteration 1 RMS(Cart)= 0.00079713 RMS(Int)= 0.00061240 Iteration 2 RMS(Cart)= 0.00018026 RMS(Int)= 0.00066363 Iteration 3 RMS(Cart)= 0.00004062 RMS(Int)= 0.00068795 Iteration 4 RMS(Cart)= 0.00000915 RMS(Int)= 0.00069397 Iteration 5 RMS(Cart)= 0.00000206 RMS(Int)= 0.00069535 Iteration 6 RMS(Cart)= 0.00000046 RMS(Int)= 0.00069566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.489136 0.000000 -0.045703 2 8 0 0.110948 -0.000000 0.695339 3 1 0 1.059267 -0.000000 0.595667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953543 0.000000 3 H 1.675980 0.953543 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1363.7685825 357.0462039 282.9638606 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1950834974 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.98D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001893 0.000000 -0.004571 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4529863311 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015796121 -0.000000000 -0.014857257 2 8 -0.015132192 0.000000000 0.036532402 3 1 -0.000663928 0.000000000 -0.021675145 ------------------------------------------------------------------- Cartesian Forces: Max 0.036532402 RMS 0.016680354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030934619 RMS 0.017585443 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 121 out of 201 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 R3 A1 R1 0.50167 R2 -0.09508 0.28073 R3 -0.04628 -0.09507 0.50162 A1 -0.08406 -0.03818 -0.08404 0.21327 ITU= 0 Eigenvalues --- 0.21802 0.547931000.000001000.00000 RFO step: Lambda=-9.29158076D-06 EMin= 2.18015196D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00188448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80194 0.00982 0.00000 0.00289 0.00289 1.80483 R2 3.16714 -0.00934 0.00000 0.00509 0.00509 3.17223 R3 1.80193 0.00982 0.00000 0.00289 0.00289 1.80483 A1 2.14675 -0.03093 0.00000 0.00000 0.00000 2.14675 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.002526 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-4.635592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.490286 0.000000 -0.046443 2 8 0 0.110762 -0.000000 0.695789 3 1 0 1.060604 -0.000000 0.595957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.955075 0.000000 3 H 1.678671 0.955074 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1359.3997588 355.9021871 282.0572485 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1803412582 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.01D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000247 -0.000000 0.000595 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4529909664 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016837635 -0.000000000 -0.013638606 2 8 -0.014575536 0.000000000 0.035188472 3 1 -0.002262099 0.000000000 -0.021549866 ------------------------------------------------------------------- Cartesian Forces: Max 0.035188472 RMS 0.016294874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030256462 RMS 0.017185841 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 121 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.64D-06 DEPred=-4.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-03 DXNew= 8.4853D-01 1.9584D-02 Trust test= 1.00D+00 RLast= 6.53D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50127 R2 -0.09520 0.28090 R3 -0.04668 -0.09520 0.50123 A1 -0.08373 -0.03808 -0.08372 0.21301 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21764 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.17636325D-01 Quartic linear search produced a step of 0.00071. Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80483 0.00899 0.00000 0.00000 0.00000 1.80483 R2 3.17223 -0.01022 0.00000 0.00000 0.00000 3.17223 R3 1.80483 0.00899 0.00000 -0.00000 0.00000 1.80483 A1 2.14675 -0.03026 0.00000 0.00000 0.00000 2.14675 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.294870D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9551 -DE/DX = 0.009 ! ! R2 R(1,3) 1.6787 -DE/DX = -0.0102 ! ! R3 R(2,3) 0.9551 -DE/DX = 0.009 ! ! A1 A(1,2,3) 123.0 -DE/DX = -0.0303 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00351318 RMS(Int)= 0.00268325 Iteration 2 RMS(Cart)= 0.00001060 RMS(Int)= 0.00268320 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00268320 Iteration 1 RMS(Cart)= 0.00078445 RMS(Int)= 0.00059465 Iteration 2 RMS(Cart)= 0.00017394 RMS(Int)= 0.00064373 Iteration 3 RMS(Cart)= 0.00003843 RMS(Int)= 0.00066655 Iteration 4 RMS(Cart)= 0.00000849 RMS(Int)= 0.00067209 Iteration 5 RMS(Cart)= 0.00000187 RMS(Int)= 0.00067333 Iteration 6 RMS(Cart)= 0.00000041 RMS(Int)= 0.00067361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.491933 0.000000 -0.045102 2 8 0 0.112192 -0.000000 0.692337 3 1 0 1.060820 -0.000000 0.598069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953301 0.000000 3 H 1.680688 0.953301 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1393.4687416 355.0486244 282.9535294 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1964530594 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.02D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001892 0.000000 -0.004567 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4525367513 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016182056 -0.000000000 -0.015308694 2 8 -0.015564477 0.000000000 0.037575919 3 1 -0.000617580 0.000000000 -0.022267225 ------------------------------------------------------------------- Cartesian Forces: Max 0.037575919 RMS 0.017148464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031917902 RMS 0.018092207 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 122 out of 201 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 R3 A1 R1 0.50127 R2 -0.09520 0.28090 R3 -0.04668 -0.09520 0.50123 A1 -0.08373 -0.03808 -0.08372 0.21301 ITU= 0 Eigenvalues --- 0.21747 0.547931000.000001000.00000 RFO step: Lambda=-9.07293361D-06 EMin= 2.17469692D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80148 0.00999 0.00000 0.00286 0.00286 1.80434 R2 3.17604 -0.00953 0.00000 0.00504 0.00504 3.18108 R3 1.80148 0.00999 0.00000 0.00286 0.00286 1.80434 A1 2.15810 -0.03192 0.00000 0.00000 0.00000 2.15810 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000811 0.000300 NO Maximum Displacement 0.002500 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-4.527286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.493074 0.000000 -0.045832 2 8 0 0.112010 -0.000000 0.692777 3 1 0 1.062143 -0.000000 0.598359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954814 0.000000 3 H 1.683354 0.954813 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1389.0589503 353.9248378 282.0579669 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1818879332 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.04D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000241 -0.000000 0.000582 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4525412783 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017217727 -0.000000000 -0.014108783 2 8 -0.015019316 0.000000000 0.036259835 3 1 -0.002198410 -0.000000000 -0.022151051 ------------------------------------------------------------------- Cartesian Forces: Max 0.036259835 RMS 0.016770892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031250105 RMS 0.017700324 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 122 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.53D-06 DEPred=-4.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-03 DXNew= 8.4853D-01 1.9377D-02 Trust test= 1.00D+00 RLast= 6.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50087 R2 -0.09533 0.28108 R3 -0.04708 -0.09532 0.50083 A1 -0.08340 -0.03796 -0.08338 0.21272 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21710 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.17096929D-01 Quartic linear search produced a step of 0.00077. Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80434 0.00918 0.00000 0.00000 0.00000 1.80434 R2 3.18108 -0.01041 0.00000 0.00000 0.00000 3.18108 R3 1.80434 0.00918 0.00000 -0.00000 0.00000 1.80434 A1 2.15810 -0.03125 0.00000 0.00000 0.00000 2.15810 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.024706D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9548 -DE/DX = 0.0092 ! ! R2 R(1,3) 1.6834 -DE/DX = -0.0104 ! ! R3 R(2,3) 0.9548 -DE/DX = 0.0092 ! ! A1 A(1,2,3) 123.65 -DE/DX = -0.0313 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00352557 RMS(Int)= 0.00265681 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00265676 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00265676 Iteration 1 RMS(Cart)= 0.00077170 RMS(Int)= 0.00057716 Iteration 2 RMS(Cart)= 0.00016773 RMS(Int)= 0.00062414 Iteration 3 RMS(Cart)= 0.00003633 RMS(Int)= 0.00064553 Iteration 4 RMS(Cart)= 0.00000786 RMS(Int)= 0.00065061 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.00065173 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00065197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.494706 0.000000 -0.044488 2 8 0 0.113438 -0.000000 0.689327 3 1 0 1.062347 -0.000000 0.600464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953061 0.000000 3 H 1.685342 0.953060 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1424.2229294 353.0905120 282.9436787 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1978263036 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.05D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001890 -0.000000 -0.004563 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4520753546 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016550588 0.000000000 -0.015754220 2 8 -0.015987482 -0.000000000 0.038597041 3 1 -0.000563107 -0.000000000 -0.022842821 ------------------------------------------------------------------- Cartesian Forces: Max 0.038597041 RMS 0.017605429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032885610 RMS 0.018587764 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 123 out of 201 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 R3 A1 R1 0.50087 R2 -0.09533 0.28108 R3 -0.04708 -0.09532 0.50083 A1 -0.08340 -0.03796 -0.08338 0.21272 ITU= 0 Eigenvalues --- 0.21694 0.547931000.000001000.00000 RFO step: Lambda=-8.85563589D-06 EMin= 2.16935496D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00184432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80102 0.01016 0.00000 0.00282 0.00282 1.80385 R2 3.18483 -0.00971 0.00000 0.00499 0.00499 3.18982 R3 1.80102 0.01016 0.00000 0.00282 0.00282 1.80384 A1 2.16944 -0.03289 0.00000 0.00000 0.00000 2.16944 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.002473 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-4.419583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.495837 0.000000 -0.045208 2 8 0 0.113260 -0.000000 0.689757 3 1 0 1.063655 -0.000000 0.600755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954554 0.000000 3 H 1.687982 0.954553 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1419.7714892 351.9867492 282.0592224 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1834392933 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.08D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000235 -0.000000 0.000568 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4520797738 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017580212 0.000000000 -0.014573089 2 8 -0.015453790 0.000000000 0.037308730 3 1 -0.002126422 -0.000000000 -0.022735641 ------------------------------------------------------------------- Cartesian Forces: Max 0.037308730 RMS 0.017235721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032228333 RMS 0.018203589 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 123 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.42D-06 DEPred=-4.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-03 DXNew= 8.4853D-01 1.9167D-02 Trust test= 1.00D+00 RLast= 6.39D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50047 R2 -0.09546 0.28128 R3 -0.04748 -0.09545 0.50043 A1 -0.08304 -0.03783 -0.08302 0.21241 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21657 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.16569081D-01 Quartic linear search produced a step of 0.00082. Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80385 0.00935 0.00000 0.00000 0.00000 1.80385 R2 3.18982 -0.01058 0.00000 0.00000 0.00000 3.18983 R3 1.80384 0.00935 0.00000 -0.00000 0.00000 1.80385 A1 2.16944 -0.03223 0.00000 0.00000 0.00000 2.16944 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.779320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9546 -DE/DX = 0.0094 ! ! R2 R(1,3) 1.688 -DE/DX = -0.0106 ! ! R3 R(2,3) 0.9546 -DE/DX = 0.0094 ! ! A1 A(1,2,3) 124.3 -DE/DX = -0.0322 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00353788 RMS(Int)= 0.00263023 Iteration 2 RMS(Cart)= 0.00001056 RMS(Int)= 0.00263018 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00263018 Iteration 1 RMS(Cart)= 0.00075890 RMS(Int)= 0.00055991 Iteration 2 RMS(Cart)= 0.00016163 RMS(Int)= 0.00060485 Iteration 3 RMS(Cart)= 0.00003431 RMS(Int)= 0.00062489 Iteration 4 RMS(Cart)= 0.00000728 RMS(Int)= 0.00062954 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00063055 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00063076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.497455 0.000000 -0.043860 2 8 0 0.114688 -0.000000 0.686311 3 1 0 1.063847 -0.000000 0.602852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952821 0.000000 3 H 1.689941 0.952821 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1456.0814909 351.1712175 282.9343719 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1992037756 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001888 -0.000000 -0.004559 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4516024894 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016901663 -0.000000000 -0.016193425 2 8 -0.016400899 -0.000000000 0.039595031 3 1 -0.000500763 0.000000000 -0.023401606 ------------------------------------------------------------------- Cartesian Forces: Max 0.039595031 RMS 0.018050962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033836920 RMS 0.019071775 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 124 out of 201 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 R3 A1 R1 0.50047 R2 -0.09546 0.28128 R3 -0.04748 -0.09545 0.50043 A1 -0.08304 -0.03783 -0.08302 0.21241 ITU= 0 Eigenvalues --- 0.21641 0.547931000.000001000.00000 RFO step: Lambda=-8.63979023D-06 EMin= 2.16412760D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00182390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80057 0.01031 0.00000 0.00279 0.00279 1.80336 R2 3.19353 -0.00987 0.00000 0.00494 0.00494 3.19847 R3 1.80057 0.01031 0.00000 0.00279 0.00279 1.80336 A1 2.18079 -0.03384 0.00000 0.00000 0.00000 2.18079 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.002446 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-4.312534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.498576 0.000000 -0.044570 2 8 0 0.114514 -0.000000 0.686730 3 1 0 1.065141 -0.000000 0.603143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954295 0.000000 3 H 1.692555 0.954295 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1451.5876939 350.0872744 282.0610756 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1849958397 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.11D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000230 -0.000000 0.000555 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4516068016 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017925038 0.000000000 -0.015031105 2 8 -0.015878645 0.000000000 0.038334406 3 1 -0.002046393 -0.000000000 -0.023303301 ------------------------------------------------------------------- Cartesian Forces: Max 0.038334406 RMS 0.017689076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033190315 RMS 0.018695299 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 124 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.31D-06 DEPred=-4.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 8.4853D-01 1.8955D-02 Trust test= 1.00D+00 RLast= 6.32D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.50006 R2 -0.09558 0.28149 R3 -0.04788 -0.09557 0.50003 A1 -0.08267 -0.03769 -0.08265 0.21207 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21605 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.16052921D-01 Quartic linear search produced a step of 0.00087. Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80336 0.00952 0.00000 0.00000 0.00000 1.80336 R2 3.19847 -0.01073 0.00000 0.00000 0.00000 3.19847 R3 1.80336 0.00952 0.00000 -0.00000 0.00000 1.80336 A1 2.18079 -0.03319 0.00000 0.00000 0.00000 2.18079 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.557557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9543 -DE/DX = 0.0095 ! ! R2 R(1,3) 1.6926 -DE/DX = -0.0107 ! ! R3 R(2,3) 0.9543 -DE/DX = 0.0095 ! ! A1 A(1,2,3) 124.95 -DE/DX = -0.0332 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00355011 RMS(Int)= 0.00260350 Iteration 2 RMS(Cart)= 0.00001055 RMS(Int)= 0.00260345 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00260345 Iteration 1 RMS(Cart)= 0.00074606 RMS(Int)= 0.00054293 Iteration 2 RMS(Cart)= 0.00015566 RMS(Int)= 0.00058588 Iteration 3 RMS(Cart)= 0.00003237 RMS(Int)= 0.00060462 Iteration 4 RMS(Cart)= 0.00000672 RMS(Int)= 0.00060888 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00060978 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00060997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.500181 0.000000 -0.043218 2 8 0 0.115940 -0.000000 0.683287 3 1 0 1.065320 -0.000000 0.605234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952583 0.000000 3 H 1.694486 0.952583 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1489.0977978 349.2901080 282.9256704 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2005859943 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.12D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001886 -0.000000 -0.004554 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4511185093 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017235232 -0.000000000 -0.016625897 2 8 -0.016804422 0.000000000 0.040569152 3 1 -0.000430810 -0.000000000 -0.023943255 ------------------------------------------------------------------- Cartesian Forces: Max 0.040569152 RMS 0.018484779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034771008 RMS 0.019543905 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 125 out of 201 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 R3 A1 R1 0.50006 R2 -0.09558 0.28149 R3 -0.04788 -0.09557 0.50003 A1 -0.08267 -0.03769 -0.08265 0.21207 ITU= 0 Eigenvalues --- 0.21590 0.547931000.000001000.00000 RFO step: Lambda=-8.42549634D-06 EMin= 2.15901622D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00180328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80012 0.01045 0.00000 0.00275 0.00275 1.80287 R2 3.20211 -0.01002 0.00000 0.00489 0.00489 3.20700 R3 1.80012 0.01045 0.00000 0.00275 0.00275 1.80287 A1 2.19213 -0.03477 0.00000 0.00000 0.00000 2.19213 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.002419 0.001800 NO RMS Displacement 0.001803 0.001200 NO Predicted change in Energy=-4.206192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.501291 0.000000 -0.043917 2 8 0 0.115771 -0.000000 0.683697 3 1 0 1.066600 -0.000000 0.605524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.954038 0.000000 3 H 1.697073 0.954037 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1484.5609083 348.2257826 282.0635847 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1865580470 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.15D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000224 -0.000000 0.000542 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4511227151 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018252158 -0.000000000 -0.015482410 2 8 -0.016293572 0.000000000 0.039336114 3 1 -0.001958586 0.000000000 -0.023853703 ------------------------------------------------------------------- Cartesian Forces: Max 0.039336114 RMS 0.018130673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.034135215 RMS 0.019175117 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 125 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.21D-06 DEPred=-4.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-03 DXNew= 8.4853D-01 1.8740D-02 Trust test= 1.00D+00 RLast= 6.25D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49965 R2 -0.09571 0.28171 R3 -0.04829 -0.09569 0.49962 A1 -0.08228 -0.03753 -0.08227 0.21171 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21555 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.15548603D-01 Quartic linear search produced a step of 0.00092. Iteration 1 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80287 0.00968 0.00000 0.00000 0.00000 1.80287 R2 3.20700 -0.01088 0.00000 0.00000 0.00000 3.20701 R3 1.80287 0.00968 0.00000 -0.00000 0.00000 1.80287 A1 2.19213 -0.03414 0.00000 0.00000 0.00000 2.19213 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.358118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.954 -DE/DX = 0.0097 ! ! R2 R(1,3) 1.6971 -DE/DX = -0.0109 ! ! R3 R(2,3) 0.954 -DE/DX = 0.0097 ! ! A1 A(1,2,3) 125.6 -DE/DX = -0.0341 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00356225 RMS(Int)= 0.00257664 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00257659 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00257659 Iteration 1 RMS(Cart)= 0.00073317 RMS(Int)= 0.00052621 Iteration 2 RMS(Cart)= 0.00014980 RMS(Int)= 0.00056722 Iteration 3 RMS(Cart)= 0.00003050 RMS(Int)= 0.00058473 Iteration 4 RMS(Cart)= 0.00000621 RMS(Int)= 0.00058862 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.00058943 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00058959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.502882 0.000000 -0.042561 2 8 0 0.117195 -0.000000 0.680257 3 1 0 1.066766 -0.000000 0.607608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952346 0.000000 3 H 1.698975 0.952346 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1523.3284694 347.4465655 282.9176330 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2019734518 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.15D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001885 -0.000000 -0.004550 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4506237724 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017551259 0.000000000 -0.017051222 2 8 -0.017197746 0.000000000 0.041518670 3 1 -0.000353513 -0.000000000 -0.024467447 ------------------------------------------------------------------- Cartesian Forces: Max 0.041518670 RMS 0.018906596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035687040 RMS 0.020003818 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 126 out of 201 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 R3 A1 R1 0.49965 R2 -0.09571 0.28171 R3 -0.04829 -0.09569 0.49962 A1 -0.08228 -0.03753 -0.08227 0.21171 ITU= 0 Eigenvalues --- 0.21540 0.547931000.000001000.00000 RFO step: Lambda=-8.21284778D-06 EMin= 2.15402238D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00178244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79967 0.01058 0.00000 0.00271 0.00271 1.80239 R2 3.21060 -0.01016 0.00000 0.00484 0.00484 3.21544 R3 1.79967 0.01058 0.00000 0.00271 0.00271 1.80239 A1 2.20348 -0.03569 0.00000 0.00000 0.00000 2.20348 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-4.100606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.503982 0.000000 -0.043251 2 8 0 0.117030 -0.000000 0.680656 3 1 0 1.068032 -0.000000 0.607898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953781 0.000000 3 H 1.701536 0.953781 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 1518.7477236 346.4016580 282.0668064 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1881263662 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.18D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000219 -0.000000 0.000529 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4506278726 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018561537 -0.000000000 -0.015926585 2 8 -0.016698262 0.000000000 0.040313109 3 1 -0.001863275 0.000000000 -0.024386524 ------------------------------------------------------------------- Cartesian Forces: Max 0.040313109 RMS 0.018560232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035062195 RMS 0.019642707 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 126 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.10D-06 DEPred=-4.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-03 DXNew= 8.4853D-01 1.8524D-02 Trust test= 1.00D+00 RLast= 6.17D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49924 R2 -0.09583 0.28194 R3 -0.04870 -0.09582 0.49921 A1 -0.08188 -0.03736 -0.08187 0.21133 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21506 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.15056243D-01 Quartic linear search produced a step of 0.00095. Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80239 0.00982 0.00000 0.00000 0.00000 1.80239 R2 3.21544 -0.01101 0.00000 0.00000 0.00000 3.21544 R3 1.80239 0.00982 0.00000 -0.00000 0.00000 1.80239 A1 2.20348 -0.03506 0.00000 0.00000 0.00000 2.20348 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.179601D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9538 -DE/DX = 0.0098 ! ! R2 R(1,3) 1.7015 -DE/DX = -0.011 ! ! R3 R(2,3) 0.9538 -DE/DX = 0.0098 ! ! A1 A(1,2,3) 126.25 -DE/DX = -0.0351 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00357431 RMS(Int)= 0.00254964 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00254959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00254959 Iteration 1 RMS(Cart)= 0.00072024 RMS(Int)= 0.00050976 Iteration 2 RMS(Cart)= 0.00014406 RMS(Int)= 0.00054888 Iteration 3 RMS(Cart)= 0.00002872 RMS(Int)= 0.00056522 Iteration 4 RMS(Cart)= 0.00000572 RMS(Int)= 0.00056877 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00056949 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00056963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.505560 0.000000 -0.041891 2 8 0 0.118453 -0.000000 0.677220 3 1 0 1.068185 -0.000000 0.609975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952110 0.000000 3 H 1.703409 0.952110 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1558.8336122 345.6399870 282.9103169 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2033666116 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.18D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001883 0.000000 -0.004546 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4501186416 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017849713 -0.000000000 -0.017468986 2 8 -0.017580568 0.000000000 0.042442855 3 1 -0.000269145 0.000000000 -0.024973869 ------------------------------------------------------------------- Cartesian Forces: Max 0.042442855 RMS 0.019316132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036584184 RMS 0.020451180 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 127 out of 201 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 R3 A1 R1 0.49924 R2 -0.09583 0.28194 R3 -0.04870 -0.09582 0.49921 A1 -0.08188 -0.03736 -0.08187 0.21133 ITU= 0 Eigenvalues --- 0.21491 0.547931000.000001000.00000 RFO step: Lambda=-8.00193616D-06 EMin= 2.14914721D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00176140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79923 0.01070 0.00000 0.00268 0.00268 1.80190 R2 3.21898 -0.01029 0.00000 0.00479 0.00479 3.22376 R3 1.79923 0.01070 0.00000 0.00268 0.00268 1.80190 A1 2.21482 -0.03658 0.00000 0.00000 0.00000 2.21482 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.001761 0.001200 NO Predicted change in Energy=-3.995823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.506649 0.000000 -0.042571 2 8 0 0.118292 -0.000000 0.677610 3 1 0 1.069436 -0.000000 0.610265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953526 0.000000 3 H 1.705942 0.953526 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1554.2082163 344.6142999 282.0707948 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1897012178 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.21D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000214 -0.000000 0.000516 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4501226370 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018853144 0.000000000 -0.016363207 2 8 -0.017092408 -0.000000000 0.041264651 3 1 -0.001760736 0.000000000 -0.024901443 ------------------------------------------------------------------- Cartesian Forces: Max 0.041264651 RMS 0.018977470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035970412 RMS 0.020097733 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 127 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.00D-06 DEPred=-4.00D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-03 DXNew= 8.4853D-01 1.8305D-02 Trust test= 1.00D+00 RLast= 6.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49883 R2 -0.09596 0.28218 R3 -0.04911 -0.09594 0.49880 A1 -0.08146 -0.03717 -0.08145 0.21092 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21458 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.14575968D-01 Quartic linear search produced a step of 0.00099. Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80190 0.00995 0.00000 0.00000 0.00000 1.80190 R2 3.22376 -0.01112 0.00000 0.00000 0.00000 3.22377 R3 1.80190 0.00995 0.00000 -0.00000 0.00000 1.80191 A1 2.21482 -0.03597 0.00000 0.00000 0.00000 2.21482 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.020551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9535 -DE/DX = 0.01 ! ! R2 R(1,3) 1.7059 -DE/DX = -0.0111 ! ! R3 R(2,3) 0.9535 -DE/DX = 0.01 ! ! A1 A(1,2,3) 126.9 -DE/DX = -0.036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00358627 RMS(Int)= 0.00252250 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00252245 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00252245 Iteration 1 RMS(Cart)= 0.00070727 RMS(Int)= 0.00049357 Iteration 2 RMS(Cart)= 0.00013845 RMS(Int)= 0.00053086 Iteration 3 RMS(Cart)= 0.00002701 RMS(Int)= 0.00054609 Iteration 4 RMS(Cart)= 0.00000527 RMS(Int)= 0.00054932 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00054996 Iteration 6 RMS(Cart)= 0.00000020 RMS(Int)= 0.00055008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.508213 0.000000 -0.041207 2 8 0 0.119714 -0.000000 0.674176 3 1 0 1.069578 -0.000000 0.612335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951875 0.000000 3 H 1.707788 0.951875 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1595.6770811 343.8697839 282.9037766 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2047659085 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.21D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001881 0.000000 -0.004542 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4496034847 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018130572 -0.000000000 -0.017878773 2 8 -0.017952586 0.000000000 0.043340984 3 1 -0.000177985 0.000000000 -0.025462211 ------------------------------------------------------------------- Cartesian Forces: Max 0.043340984 RMS 0.019713110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037461604 RMS 0.020885658 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 128 out of 201 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 R3 A1 R1 0.49883 R2 -0.09596 0.28218 R3 -0.04911 -0.09594 0.49880 A1 -0.08146 -0.03717 -0.08145 0.21092 ITU= 0 Eigenvalues --- 0.21444 0.547931000.000001000.00000 RFO step: Lambda=-7.79285020D-06 EMin= 2.14439199D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00174016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79878 0.01080 0.00000 0.00264 0.00264 1.80142 R2 3.22725 -0.01040 0.00000 0.00473 0.00473 3.23199 R3 1.79878 0.01080 0.00000 0.00264 0.00264 1.80142 A1 2.22617 -0.03746 0.00000 0.00000 0.00000 2.22617 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.002336 0.001800 NO RMS Displacement 0.001740 0.001200 NO Predicted change in Energy=-3.891891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.509291 0.000000 -0.041877 2 8 0 0.119557 -0.000000 0.674556 3 1 0 1.070814 -0.000000 0.612624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953271 0.000000 3 H 1.710293 0.953271 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1591.0062104 342.8631216 282.0756019 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1912829946 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.24D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000208 -0.000000 0.000503 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4496073761 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019126958 -0.000000000 -0.016791854 2 8 -0.017475705 0.000000000 0.042190002 3 1 -0.001651253 0.000000000 -0.025398148 ------------------------------------------------------------------- Cartesian Forces: Max 0.042190002 RMS 0.019382111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036859020 RMS 0.020539862 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 128 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.89D-06 DEPred=-3.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-03 DXNew= 8.4853D-01 1.8084D-02 Trust test= 1.00D+00 RLast= 6.03D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49842 R2 -0.09608 0.28243 R3 -0.04952 -0.09606 0.49839 A1 -0.08103 -0.03696 -0.08102 0.21049 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21411 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.14107889D-01 Quartic linear search produced a step of 0.00102. Iteration 1 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80142 0.01007 0.00000 0.00000 0.00000 1.80142 R2 3.23199 -0.01123 0.00000 0.00000 0.00000 3.23199 R3 1.80142 0.01007 0.00000 -0.00000 0.00000 1.80142 A1 2.22617 -0.03686 0.00000 0.00000 0.00000 2.22617 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-8.794862D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9533 -DE/DX = 0.0101 ! ! R2 R(1,3) 1.7103 -DE/DX = -0.0112 ! ! R3 R(2,3) 0.9533 -DE/DX = 0.0101 ! ! A1 A(1,2,3) 127.55 -DE/DX = -0.0369 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00359815 RMS(Int)= 0.00249523 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00249518 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00249518 Iteration 1 RMS(Cart)= 0.00069428 RMS(Int)= 0.00047764 Iteration 2 RMS(Cart)= 0.00013296 RMS(Int)= 0.00051316 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00052734 Iteration 4 RMS(Cart)= 0.00000484 RMS(Int)= 0.00053027 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00053084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.510842 0.000000 -0.040509 2 8 0 0.120977 -0.000000 0.671126 3 1 0 1.070943 -0.000000 0.614687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951641 0.000000 3 H 1.712111 0.951641 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1633.9250350 342.1354096 282.8980321 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2061711611 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.25D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001880 0.000000 -0.004538 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4490786951 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018393853 -0.000000000 -0.018280106 2 8 -0.018313473 -0.000000000 0.044212256 3 1 -0.000080379 0.000000000 -0.025932150 ------------------------------------------------------------------- Cartesian Forces: Max 0.044212256 RMS 0.020097224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038318407 RMS 0.021306894 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 129 out of 201 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 R3 A1 R1 0.49842 R2 -0.09608 0.28243 R3 -0.04952 -0.09606 0.49839 A1 -0.08103 -0.03696 -0.08102 0.21049 ITU= 0 Eigenvalues --- 0.21398 0.547931000.000001000.00000 RFO step: Lambda=-7.58507852D-06 EMin= 2.13975787D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00171867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79834 0.01090 0.00000 0.00260 0.00260 1.80094 R2 3.23542 -0.01049 0.00000 0.00468 0.00468 3.24010 R3 1.79834 0.01090 0.00000 0.00260 0.00260 1.80094 A1 2.23751 -0.03832 0.00000 0.00000 0.00000 2.23751 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.002307 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-3.771659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.511909 0.000000 -0.041168 2 8 0 0.120824 -0.000000 0.671496 3 1 0 1.072164 -0.000000 0.614976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.953017 0.000000 3 H 1.714588 0.953018 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1629.2094155 341.1475946 282.0813032 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1928724693 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.27D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000203 -0.000000 0.000490 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4490824663 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019382933 0.000000000 -0.017212134 2 8 -0.017847861 -0.000000000 0.043088461 3 1 -0.001535072 -0.000000000 -0.025876327 ------------------------------------------------------------------- Cartesian Forces: Max 0.043088461 RMS 0.019773883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037727183 RMS 0.020968768 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 129 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.95D-03 DXNew= 8.4853D-01 1.7861D-02 Trust test= 1.00D+00 RLast= 5.95D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49801 R2 -0.09620 0.28268 R3 -0.04993 -0.09619 0.49799 A1 -0.08060 -0.03674 -0.08059 0.21005 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21365 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13652114D-01 Quartic linear search produced a step of -0.00117. Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80094 0.01018 -0.00000 0.00000 -0.00000 1.80094 R2 3.24010 -0.01132 -0.00001 0.00000 -0.00001 3.24010 R3 1.80094 0.01018 -0.00000 -0.00000 -0.00000 1.80094 A1 2.23751 -0.03773 -0.00000 0.00000 0.00000 2.23751 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-4.005320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.953 -DE/DX = 0.0102 ! ! R2 R(1,3) 1.7146 -DE/DX = -0.0113 ! ! R3 R(2,3) 0.953 -DE/DX = 0.0102 ! ! A1 A(1,2,3) 128.2 -DE/DX = -0.0377 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00360995 RMS(Int)= 0.00246783 Iteration 2 RMS(Cart)= 0.00001043 RMS(Int)= 0.00246778 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00246778 Iteration 1 RMS(Cart)= 0.00068123 RMS(Int)= 0.00046198 Iteration 2 RMS(Cart)= 0.00012758 RMS(Int)= 0.00049576 Iteration 3 RMS(Cart)= 0.00002381 RMS(Int)= 0.00050894 Iteration 4 RMS(Cart)= 0.00000444 RMS(Int)= 0.00051161 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00051211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.513444 0.000000 -0.039796 2 8 0 0.122244 -0.000000 0.668068 3 1 0 1.072279 -0.000000 0.617031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951404 0.000000 3 H 1.716373 0.951405 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1673.6641750 340.4384520 282.8950388 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2076138763 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.28D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001878 0.000000 -0.004535 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4485445882 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018637244 -0.000000000 -0.018675092 2 8 -0.018664042 -0.000000000 0.045058633 3 1 0.000026798 0.000000000 -0.026383541 ------------------------------------------------------------------- Cartesian Forces: Max 0.045058633 RMS 0.020469014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039155120 RMS 0.021715340 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 130 out of 201 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 R3 A1 R1 0.49801 R2 -0.09620 0.28268 R3 -0.04993 -0.09619 0.49799 A1 -0.08060 -0.03674 -0.08059 0.21005 ITU= 0 Eigenvalues --- 0.21352 0.547931000.000001000.00000 RFO step: Lambda=-7.41372282D-06 EMin= 2.13524535D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00170094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79789 0.01098 0.00000 0.00257 0.00257 1.80046 R2 3.24348 -0.01058 0.00000 0.00464 0.00464 3.24811 R3 1.79789 0.01098 0.00000 0.00257 0.00257 1.80046 A1 2.24886 -0.03916 0.00000 0.00000 0.00000 2.24886 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.002284 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-3.688181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.514502 0.000000 -0.040446 2 8 0 0.122094 -0.000000 0.668429 3 1 0 1.073487 -0.000000 0.617320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952764 0.000000 3 H 1.718827 0.952765 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1668.8902917 339.4670575 282.0878848 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1944689972 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.30D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000198 -0.000000 0.000478 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4485482759 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019621144 0.000000000 -0.017623550 2 8 -0.018208548 -0.000000000 0.043959232 3 1 -0.001412596 0.000000000 -0.026335682 ------------------------------------------------------------------- Cartesian Forces: Max 0.043959232 RMS 0.020152496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038573951 RMS 0.021384047 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 130 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.69D-06 DEPred=-3.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-03 DXNew= 8.4853D-01 1.7677D-02 Trust test= 1.00D+00 RLast= 5.89D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49760 R2 -0.09633 0.28295 R3 -0.05034 -0.09631 0.49757 A1 -0.08014 -0.03651 -0.08013 0.20957 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21321 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13211064D-01 Quartic linear search produced a step of -0.00099. Iteration 1 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80046 0.01028 -0.00000 0.00000 -0.00000 1.80046 R2 3.24811 -0.01139 -0.00000 0.00000 -0.00000 3.24811 R3 1.80046 0.01028 -0.00000 -0.00000 -0.00000 1.80046 A1 2.24886 -0.03857 -0.00000 0.00000 0.00000 2.24886 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.503262D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9528 -DE/DX = 0.0103 ! ! R2 R(1,3) 1.7188 -DE/DX = -0.0114 ! ! R3 R(2,3) 0.9528 -DE/DX = 0.0103 ! ! A1 A(1,2,3) 128.85 -DE/DX = -0.0386 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00362163 RMS(Int)= 0.00244029 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00244023 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00244023 Iteration 1 RMS(Cart)= 0.00066819 RMS(Int)= 0.00044660 Iteration 2 RMS(Cart)= 0.00012234 RMS(Int)= 0.00047871 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00049095 Iteration 4 RMS(Cart)= 0.00000407 RMS(Int)= 0.00049337 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00049381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.516024 0.000000 -0.039070 2 8 0 0.123513 -0.000000 0.665005 3 1 0 1.073590 -0.000000 0.619369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951172 0.000000 3 H 1.720585 0.951172 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1714.9470332 338.7737632 282.8909660 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2090312182 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.31D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001877 -0.000000 -0.004530 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4480016046 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018865465 -0.000000000 -0.019058221 2 8 -0.019001780 -0.000000000 0.045874046 3 1 0.000136315 0.000000000 -0.026815825 ------------------------------------------------------------------- Cartesian Forces: Max 0.045874046 RMS 0.020826597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039968225 RMS 0.022109127 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 131 out of 201 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 R3 A1 R1 0.49760 R2 -0.09633 0.28295 R3 -0.05034 -0.09631 0.49757 A1 -0.08014 -0.03651 -0.08013 0.20957 ITU= 0 Eigenvalues --- 0.21309 0.547931000.000001000.00000 RFO step: Lambda=-7.20711131D-06 EMin= 2.13087970D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00167879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79745 0.01105 0.00000 0.00253 0.00253 1.79999 R2 3.25143 -0.01065 0.00000 0.00458 0.00458 3.25602 R3 1.79746 0.01105 0.00000 0.00253 0.00253 1.79999 A1 2.26020 -0.03997 0.00000 0.00000 0.00000 2.26020 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.002254 0.001800 NO RMS Displacement 0.001679 0.001200 NO Predicted change in Energy=-3.586895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.517071 0.000000 -0.039710 2 8 0 0.123367 -0.000000 0.665357 3 1 0 1.074783 -0.000000 0.619657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952512 0.000000 3 H 1.723010 0.952513 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1710.1256753 337.8210406 282.0954426 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1960736952 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.33D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000193 -0.000000 0.000466 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4480051910 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019841531 0.000000000 -0.018025743 2 8 -0.018557493 -0.000000000 0.044801660 3 1 -0.001284038 -0.000000000 -0.026775917 ------------------------------------------------------------------- Cartesian Forces: Max 0.044801660 RMS 0.020517693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039398665 RMS 0.021785504 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 131 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.59D-06 DEPred=-3.59D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-03 DXNew= 8.4853D-01 1.7446D-02 Trust test= 1.00D+00 RLast= 5.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49718 R2 -0.09645 0.28323 R3 -0.05076 -0.09643 0.49716 A1 -0.07967 -0.03626 -0.07966 0.20907 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21278 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12779935D-01 Quartic linear search produced a step of -0.00080. Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79999 0.01037 -0.00000 0.00000 -0.00000 1.79999 R2 3.25602 -0.01146 -0.00000 -0.00000 -0.00000 3.25601 R3 1.79999 0.01037 -0.00000 -0.00000 -0.00000 1.79999 A1 2.26020 -0.03940 -0.00000 0.00000 0.00000 2.26020 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.053348D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9525 -DE/DX = 0.0104 ! ! R2 R(1,3) 1.723 -DE/DX = -0.0115 ! ! R3 R(2,3) 0.9525 -DE/DX = 0.0104 ! ! A1 A(1,2,3) 129.5 -DE/DX = -0.0394 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00363321 RMS(Int)= 0.00241261 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00241255 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00241255 Iteration 1 RMS(Cart)= 0.00065514 RMS(Int)= 0.00043149 Iteration 2 RMS(Cart)= 0.00011722 RMS(Int)= 0.00046199 Iteration 3 RMS(Cart)= 0.00002090 RMS(Int)= 0.00047334 Iteration 4 RMS(Cart)= 0.00000373 RMS(Int)= 0.00047552 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00047592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.518579 0.000000 -0.038330 2 8 0 0.124784 -0.000000 0.661935 3 1 0 1.074874 -0.000000 0.621699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950941 0.000000 3 H 1.724741 0.950941 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1757.8672325 337.1432497 282.8878787 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2104563607 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.33D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001875 0.000000 -0.004526 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4474501114 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019076075 -0.000000000 -0.019431724 2 8 -0.019327554 0.000000000 0.046660580 3 1 0.000251479 0.000000000 -0.027228856 ------------------------------------------------------------------- Cartesian Forces: Max 0.046660580 RMS 0.021170542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040758269 RMS 0.022488730 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 132 out of 201 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 R3 A1 R1 0.49718 R2 -0.09645 0.28323 R3 -0.05076 -0.09643 0.49716 A1 -0.07967 -0.03626 -0.07966 0.20907 ITU= 0 Eigenvalues --- 0.21266 0.547931000.000001000.00000 RFO step: Lambda=-7.00309233D-06 EMin= 2.12661235D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00165652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79702 0.01111 0.00000 0.00249 0.00249 1.79951 R2 3.25929 -0.01071 0.00000 0.00453 0.00453 3.26381 R3 1.79702 0.01111 0.00000 0.00250 0.00249 1.79951 A1 2.27155 -0.04076 0.00000 0.00000 0.00000 2.27155 Item Value Threshold Converged? Maximum Force 0.000962 0.000450 NO RMS Force 0.000705 0.000300 NO Maximum Displacement 0.002225 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-3.486735D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.519614 0.000000 -0.038960 2 8 0 0.124642 -0.000000 0.662278 3 1 0 1.076051 -0.000000 0.621986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952261 0.000000 3 H 1.727135 0.952261 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1752.9973299 336.2089795 282.1039936 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1976864137 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000188 -0.000000 0.000453 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4474535976 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020044139 0.000000000 -0.018418256 2 8 -0.018894388 -0.000000000 0.045614998 3 1 -0.001149751 -0.000000000 -0.027196742 ------------------------------------------------------------------- Cartesian Forces: Max 0.045614998 RMS 0.020869197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040200379 RMS 0.022172743 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 132 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-06 DEPred=-3.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-03 DXNew= 8.4853D-01 1.7215D-02 Trust test= 1.00D+00 RLast= 5.74D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49677 R2 -0.09657 0.28353 R3 -0.05117 -0.09655 0.49674 A1 -0.07918 -0.03599 -0.07917 0.20856 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21236 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12361347D-01 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79951 0.01044 -0.00000 0.00000 -0.00000 1.79951 R2 3.26381 -0.01151 -0.00000 -0.00000 -0.00000 3.26381 R3 1.79951 0.01044 -0.00000 -0.00000 -0.00000 1.79951 A1 2.27155 -0.04020 -0.00000 0.00000 0.00000 2.27155 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.651706D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9523 -DE/DX = 0.0104 ! ! R2 R(1,3) 1.7271 -DE/DX = -0.0115 ! ! R3 R(2,3) 0.9523 -DE/DX = 0.0104 ! ! A1 A(1,2,3) 130.15 -DE/DX = -0.0402 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00364469 RMS(Int)= 0.00238480 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00238474 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00238474 Iteration 1 RMS(Cart)= 0.00064207 RMS(Int)= 0.00041666 Iteration 2 RMS(Cart)= 0.00011222 RMS(Int)= 0.00044559 Iteration 3 RMS(Cart)= 0.00001955 RMS(Int)= 0.00045610 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00045807 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00045842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.521110 0.000000 -0.037577 2 8 0 0.126058 -0.000000 0.658859 3 1 0 1.076130 -0.000000 0.624021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950710 0.000000 3 H 1.728840 0.950710 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1802.5121398 335.5463800 282.8858134 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2118894777 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001873 0.000000 -0.004522 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4468904989 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019269105 0.000000000 -0.019795176 2 8 -0.019641075 0.000000000 0.047417533 3 1 0.000371970 -0.000000000 -0.027622357 ------------------------------------------------------------------- Cartesian Forces: Max 0.047417533 RMS 0.021500580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041524413 RMS 0.022853829 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 133 out of 201 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 R3 A1 R1 0.49677 R2 -0.09657 0.28353 R3 -0.05117 -0.09655 0.49674 A1 -0.07918 -0.03599 -0.07917 0.20856 ITU= 0 Eigenvalues --- 0.21225 0.547931000.000001000.00000 RFO step: Lambda=-6.80154045D-06 EMin= 2.12246948D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00163410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79658 0.01116 0.00000 0.00246 0.00246 1.79904 R2 3.26703 -0.01076 0.00000 0.00447 0.00447 3.27150 R3 1.79658 0.01116 0.00000 0.00246 0.00246 1.79904 A1 2.28289 -0.04152 0.00000 0.00000 0.00000 2.28289 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.002195 0.001800 NO RMS Displacement 0.001634 0.001200 NO Predicted change in Energy=-3.387646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.522133 0.000000 -0.038196 2 8 0 0.125920 -0.000000 0.659192 3 1 0 1.077292 -0.000000 0.624307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.952010 0.000000 3 H 1.731204 0.952011 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1797.5926705 334.6303631 282.1135868 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1993075328 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.39D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000183 0.000000 0.000441 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4468938859 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020228978 0.000000000 -0.018800682 2 8 -0.019218946 -0.000000000 0.046398556 3 1 -0.001010032 0.000000000 -0.027597875 ------------------------------------------------------------------- Cartesian Forces: Max 0.046398556 RMS 0.021206744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040978256 RMS 0.022545446 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 133 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.39D-06 DEPred=-3.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-03 DXNew= 8.4853D-01 1.6982D-02 Trust test= 1.00D+00 RLast= 5.66D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49635 R2 -0.09670 0.28383 R3 -0.05159 -0.09667 0.49633 A1 -0.07868 -0.03571 -0.07867 0.20802 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21196 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11955358D-01 Quartic linear search produced a step of -0.00050. Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79904 0.01050 -0.00000 0.00000 -0.00000 1.79904 R2 3.27150 -0.01155 -0.00000 -0.00000 -0.00000 3.27150 R3 1.79904 0.01050 -0.00000 -0.00000 -0.00000 1.79904 A1 2.28289 -0.04098 -0.00000 0.00000 0.00000 2.28289 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.294541D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.952 -DE/DX = 0.0105 ! ! R2 R(1,3) 1.7312 -DE/DX = -0.0115 ! ! R3 R(2,3) 0.952 -DE/DX = 0.0105 ! ! A1 A(1,2,3) 130.8 -DE/DX = -0.041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00365607 RMS(Int)= 0.00235685 Iteration 2 RMS(Cart)= 0.00001031 RMS(Int)= 0.00235680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00235680 Iteration 1 RMS(Cart)= 0.00062900 RMS(Int)= 0.00040211 Iteration 2 RMS(Cart)= 0.00010736 RMS(Int)= 0.00042953 Iteration 3 RMS(Cart)= 0.00001826 RMS(Int)= 0.00043924 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00044102 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00044133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.523615 0.000000 -0.036809 2 8 0 0.127335 -0.000000 0.655777 3 1 0 1.077359 -0.000000 0.626336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950480 0.000000 3 H 1.732882 0.950480 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1848.9750441 333.9826411 282.8848094 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2133307992 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.39D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001871 0.000000 -0.004518 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4463231617 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019444584 0.000000000 -0.020148163 2 8 -0.019942060 -0.000000000 0.048144218 3 1 0.000497476 0.000000000 -0.027996055 ------------------------------------------------------------------- Cartesian Forces: Max 0.048144218 RMS 0.021816452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042265825 RMS 0.023204106 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 134 out of 201 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 R3 A1 R1 0.49635 R2 -0.09670 0.28383 R3 -0.05159 -0.09667 0.49633 A1 -0.07868 -0.03571 -0.07867 0.20802 ITU= 0 Eigenvalues --- 0.21185 0.547931000.000001000.00000 RFO step: Lambda=-6.60252253D-06 EMin= 2.11845169D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00161154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79615 0.01120 0.00000 0.00242 0.00242 1.79857 R2 3.27467 -0.01079 0.00000 0.00441 0.00441 3.27908 R3 1.79615 0.01120 0.00000 0.00242 0.00242 1.79857 A1 2.29424 -0.04227 0.00000 0.00000 0.00000 2.29424 Item Value Threshold Converged? Maximum Force 0.000934 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.002165 0.001800 NO RMS Displacement 0.001612 0.001200 NO Predicted change in Energy=-3.289669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.524627 0.000000 -0.037418 2 8 0 0.127201 -0.000000 0.656101 3 1 0 1.078505 -0.000000 0.626620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951760 0.000000 3 H 1.735217 0.951761 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1844.0049408 333.0846804 282.1242591 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2009372372 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.41D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000178 -0.000000 0.000429 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4463264508 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020396079 0.000000000 -0.019172598 2 8 -0.019530879 -0.000000000 0.047151638 3 1 -0.000865201 -0.000000000 -0.027979041 ------------------------------------------------------------------- Cartesian Forces: Max 0.047151638 RMS 0.021530072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041731455 RMS 0.022903294 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 134 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-06 DEPred=-3.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-03 DXNew= 8.4853D-01 1.6748D-02 Trust test= 1.00D+00 RLast= 5.58D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49593 R2 -0.09682 0.28414 R3 -0.05200 -0.09680 0.49592 A1 -0.07817 -0.03540 -0.07817 0.20746 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21156 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11562005D-01 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79857 0.01055 -0.00000 0.00000 -0.00000 1.79857 R2 3.27908 -0.01157 -0.00000 -0.00000 -0.00000 3.27908 R3 1.79857 0.01055 -0.00000 -0.00000 -0.00000 1.79857 A1 2.29424 -0.04173 -0.00000 0.00000 0.00000 2.29424 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.978206D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9518 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7352 -DE/DX = -0.0116 ! ! R3 R(2,3) 0.9518 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 131.45 -DE/DX = -0.0417 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00366735 RMS(Int)= 0.00232878 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00232873 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00232873 Iteration 1 RMS(Cart)= 0.00061592 RMS(Int)= 0.00038783 Iteration 2 RMS(Cart)= 0.00010261 RMS(Int)= 0.00041379 Iteration 3 RMS(Cart)= 0.00001704 RMS(Int)= 0.00042276 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00042436 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00042463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.526096 0.000000 -0.036028 2 8 0 0.128614 -0.000000 0.652688 3 1 0 1.078561 0.000000 0.628643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950250 0.000000 3 H 1.736868 0.950251 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1897.3556036 332.4515312 282.8849033 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2147805144 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.41D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001870 -0.000000 -0.004514 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4457484987 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019602554 0.000000000 -0.020490270 2 8 -0.020230231 0.000000000 0.048839957 3 1 0.000627678 -0.000000000 -0.028349688 ------------------------------------------------------------------- Cartesian Forces: Max 0.048839957 RMS 0.022117901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042981679 RMS 0.023539251 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 135 out of 201 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 R3 A1 R1 0.49593 R2 -0.09682 0.28414 R3 -0.05200 -0.09680 0.49592 A1 -0.07817 -0.03540 -0.07817 0.20746 ITU= 0 Eigenvalues --- 0.21146 0.547931000.000001000.00000 RFO step: Lambda=-6.40610139D-06 EMin= 2.11455934D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00158885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79571 0.01123 0.00000 0.00238 0.00238 1.79809 R2 3.28221 -0.01081 0.00000 0.00435 0.00435 3.28656 R3 1.79571 0.01123 0.00000 0.00238 0.00238 1.79810 A1 2.30558 -0.04298 0.00000 0.00000 0.00000 2.30558 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.001589 0.001200 NO Predicted change in Energy=-3.192846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.527095 0.000000 -0.036626 2 8 0 0.128484 -0.000000 0.653004 3 1 0 1.079690 0.000000 0.628926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951511 0.000000 3 H 1.739172 0.951511 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1892.3337516 331.5714314 282.1360441 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2025756713 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.44D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000173 -0.000000 0.000417 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4457516909 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020545486 0.000000000 -0.019533586 2 8 -0.019829903 -0.000000000 0.047873557 3 1 -0.000715583 -0.000000000 -0.028339972 ------------------------------------------------------------------- Cartesian Forces: Max 0.047873557 RMS 0.021838922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042459139 RMS 0.023245971 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 135 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-06 DEPred=-3.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-03 DXNew= 8.4853D-01 1.6512D-02 Trust test= 1.00D+00 RLast= 5.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49552 R2 -0.09694 0.28447 R3 -0.05242 -0.09692 0.49550 A1 -0.07765 -0.03509 -0.07765 0.20688 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21118 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11181319D-01 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79809 0.01059 -0.00000 0.00000 -0.00000 1.79809 R2 3.28656 -0.01159 -0.00000 -0.00000 -0.00000 3.28656 R3 1.79810 0.01059 -0.00000 -0.00000 -0.00000 1.79809 A1 2.30558 -0.04246 -0.00000 0.00000 0.00000 2.30558 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.699158D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9515 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7392 -DE/DX = -0.0116 ! ! R3 R(2,3) 0.9515 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 132.1 -DE/DX = -0.0425 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00367852 RMS(Int)= 0.00230058 Iteration 2 RMS(Cart)= 0.00001024 RMS(Int)= 0.00230053 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00230053 Iteration 1 RMS(Cart)= 0.00060285 RMS(Int)= 0.00037383 Iteration 2 RMS(Cart)= 0.00009799 RMS(Int)= 0.00039838 Iteration 3 RMS(Cart)= 0.00001588 RMS(Int)= 0.00040665 Iteration 4 RMS(Cart)= 0.00000257 RMS(Int)= 0.00040809 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00040832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.528552 0.000000 -0.035232 2 8 0 0.129896 -0.000000 0.649594 3 1 0 1.079735 0.000000 0.630941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950022 0.000000 3 H 1.740797 0.950022 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1947.7603752 330.9525590 282.8861288 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2162387712 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.44D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001868 0.000000 -0.004510 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4451669127 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019743065 0.000000000 -0.020821087 2 8 -0.020505313 -0.000000000 0.049504085 3 1 0.000762248 -0.000000000 -0.028682998 ------------------------------------------------------------------- Cartesian Forces: Max 0.049504085 RMS 0.022404672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043671151 RMS 0.023858953 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 136 out of 201 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 R3 A1 R1 0.49552 R2 -0.09694 0.28447 R3 -0.05242 -0.09692 0.49550 A1 -0.07765 -0.03509 -0.07765 0.20688 ITU= 0 Eigenvalues --- 0.21108 0.547931000.000001000.00000 RFO step: Lambda=-6.21233742D-06 EMin= 2.11079275D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00156603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79528 0.01124 0.00000 0.00234 0.00234 1.79762 R2 3.28963 -0.01082 0.00000 0.00429 0.00429 3.29392 R3 1.79528 0.01124 0.00000 0.00234 0.00234 1.79763 A1 2.31692 -0.04367 0.00000 0.00000 0.00000 2.31692 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-3.097216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.529538 0.000000 -0.035820 2 8 0 0.129769 -0.000000 0.649900 3 1 0 1.080848 0.000000 0.631223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951262 0.000000 3 H 1.743070 0.951262 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1942.6856092 330.0901269 282.1489728 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2042229379 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.46D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000168 -0.000000 0.000405 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4451700093 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020677248 -0.000000000 -0.019883228 2 8 -0.020115737 -0.000000000 0.048563636 3 1 -0.000561511 0.000000000 -0.028680409 ------------------------------------------------------------------- Cartesian Forces: Max 0.048563636 RMS 0.022133038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043160477 RMS 0.023573165 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 136 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-06 DEPred=-3.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-03 DXNew= 8.4853D-01 1.6275D-02 Trust test= 1.00D+00 RLast= 5.42D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49511 R2 -0.09706 0.28480 R3 -0.05283 -0.09704 0.49509 A1 -0.07712 -0.03475 -0.07711 0.20628 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21081 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10813324D-01 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79762 0.01062 -0.00000 0.00000 -0.00000 1.79762 R2 3.29392 -0.01159 -0.00000 -0.00000 -0.00000 3.29392 R3 1.79763 0.01062 -0.00000 -0.00000 -0.00000 1.79762 A1 2.31692 -0.04316 -0.00000 0.00000 0.00000 2.31692 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.453993D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9513 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7431 -DE/DX = -0.0116 ! ! R3 R(2,3) 0.9513 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 132.75 -DE/DX = -0.0432 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00368958 RMS(Int)= 0.00227225 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00227220 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00227220 Iteration 1 RMS(Cart)= 0.00058979 RMS(Int)= 0.00036012 Iteration 2 RMS(Cart)= 0.00009350 RMS(Int)= 0.00038330 Iteration 3 RMS(Cart)= 0.00001478 RMS(Int)= 0.00039092 Iteration 4 RMS(Cart)= 0.00000233 RMS(Int)= 0.00039221 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00039241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.530983 0.000000 -0.034423 2 8 0 0.131180 -0.000000 0.646494 3 1 0 1.080881 0.000000 0.633232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949793 0.000000 3 H 1.744669 0.949794 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2000.3033947 329.4852437 282.8885164 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2177056745 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.46D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001866 -0.000000 -0.004506 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4445788109 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019866176 0.000000000 -0.021140204 2 8 -0.020767033 -0.000000000 0.050135942 3 1 0.000900857 -0.000000000 -0.028995738 ------------------------------------------------------------------- Cartesian Forces: Max 0.050135942 RMS 0.022676517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044333426 RMS 0.024162910 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 137 out of 201 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 R3 A1 R1 0.49511 R2 -0.09706 0.28480 R3 -0.05283 -0.09704 0.49509 A1 -0.07712 -0.03475 -0.07711 0.20628 ITU= 0 Eigenvalues --- 0.21072 0.547931000.000001000.00000 RFO step: Lambda=-6.02128850D-06 EMin= 2.10715214D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00154310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79485 0.01124 0.00000 0.00231 0.00231 1.79716 R2 3.29695 -0.01082 0.00000 0.00424 0.00424 3.30118 R3 1.79485 0.01124 0.00000 0.00231 0.00231 1.79716 A1 2.32827 -0.04433 0.00000 0.00000 0.00000 2.32827 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.002073 0.001800 NO RMS Displacement 0.001543 0.001200 NO Predicted change in Energy=-3.002816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.531957 0.000000 -0.035001 2 8 0 0.131057 -0.000000 0.646791 3 1 0 1.081978 0.000000 0.633513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.951014 0.000000 3 H 1.746910 0.951014 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1995.1744964 328.6402877 282.1630729 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2058790967 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.49D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000163 0.000000 0.000393 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4445818130 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020791427 0.000000000 -0.020221109 2 8 -0.020388107 -0.000000000 0.049221209 3 1 -0.000403320 -0.000000000 -0.029000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.049221209 RMS 0.022412168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043834643 RMS 0.023884570 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 137 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.00D-06 DEPred=-3.00D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-03 DXNew= 8.4853D-01 1.6036D-02 Trust test= 1.00D+00 RLast= 5.35D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49470 R2 -0.09718 0.28514 R3 -0.05324 -0.09716 0.49468 A1 -0.07658 -0.03439 -0.07657 0.20567 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21046 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10458035D-01 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79716 0.01064 -0.00000 0.00000 -0.00000 1.79716 R2 3.30118 -0.01158 -0.00000 -0.00000 -0.00000 3.30118 R3 1.79716 0.01064 -0.00000 -0.00000 -0.00000 1.79716 A1 2.32827 -0.04383 -0.00000 0.00000 0.00000 2.32827 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.239465D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.951 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7469 -DE/DX = -0.0116 ! ! R3 R(2,3) 0.951 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 133.4 -DE/DX = -0.0438 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00370052 RMS(Int)= 0.00224380 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00224374 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00224374 Iteration 1 RMS(Cart)= 0.00057674 RMS(Int)= 0.00034668 Iteration 2 RMS(Cart)= 0.00008914 RMS(Int)= 0.00036856 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00037556 Iteration 4 RMS(Cart)= 0.00000212 RMS(Int)= 0.00037671 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00037689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.533388 0.000000 -0.033600 2 8 0 0.132467 -0.000000 0.643388 3 1 0 1.082000 0.000000 0.635515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949566 0.000000 3 H 1.748484 0.949566 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2055.1068160 328.0491142 282.8920936 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2191812854 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.49D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001865 0.000000 -0.004502 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4439846041 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019971957 -0.000000000 -0.021447218 2 8 -0.021015125 -0.000000000 0.050734886 3 1 0.001043168 0.000000000 -0.029287668 ------------------------------------------------------------------- Cartesian Forces: Max 0.050734886 RMS 0.022933193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044967696 RMS 0.024450824 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 138 out of 201 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 R3 A1 R1 0.49470 R2 -0.09718 0.28514 R3 -0.05324 -0.09716 0.49468 A1 -0.07658 -0.03439 -0.07657 0.20567 ITU= 0 Eigenvalues --- 0.21036 0.547931000.000001000.00000 RFO step: Lambda=-5.83301047D-06 EMin= 2.10363768D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00152005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79442 0.01124 0.00000 0.00227 0.00227 1.79669 R2 3.30416 -0.01081 0.00000 0.00418 0.00418 3.30833 R3 1.79442 0.01124 0.00000 0.00227 0.00227 1.79669 A1 2.33961 -0.04497 0.00000 0.00000 0.00000 2.33961 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.002042 0.001800 NO RMS Displacement 0.001520 0.001200 NO Predicted change in Energy=-2.909684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.534349 0.000000 -0.034167 2 8 0 0.132347 -0.000000 0.643676 3 1 0 1.083081 0.000000 0.635794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950766 0.000000 3 H 1.750694 0.950766 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2049.9225101 327.2214444 282.1783693 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2075441624 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000158 0.000000 0.000382 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4439875130 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020888093 0.000000000 -0.020546818 2 8 -0.020646741 0.000000000 0.049845621 3 1 -0.000241352 -0.000000000 -0.029298803 ------------------------------------------------------------------- Cartesian Forces: Max 0.049845621 RMS 0.022676067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044480820 RMS 0.024179883 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 138 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.91D-06 DEPred=-2.91D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-03 DXNew= 8.4853D-01 1.5797D-02 Trust test= 1.00D+00 RLast= 5.27D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49429 R2 -0.09730 0.28549 R3 -0.05365 -0.09728 0.49427 A1 -0.07603 -0.03402 -0.07602 0.20504 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.21012 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10115464D-01 Quartic linear search produced a step of 0.00005. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79669 0.01064 0.00000 0.00000 0.00000 1.79669 R2 3.30833 -0.01156 0.00000 0.00000 0.00000 3.30833 R3 1.79669 0.01064 0.00000 -0.00000 0.00000 1.79669 A1 2.33961 -0.04448 0.00000 0.00000 0.00000 2.33961 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.052505D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9508 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7507 -DE/DX = -0.0116 ! ! R3 R(2,3) 0.9508 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 134.05 -DE/DX = -0.0445 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00371136 RMS(Int)= 0.00221522 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00221516 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00221516 Iteration 1 RMS(Cart)= 0.00056371 RMS(Int)= 0.00033352 Iteration 2 RMS(Cart)= 0.00008490 RMS(Int)= 0.00035415 Iteration 3 RMS(Cart)= 0.00001275 RMS(Int)= 0.00036057 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00036160 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00036175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.535768 0.000000 -0.032763 2 8 0 0.133756 -0.000000 0.640276 3 1 0 1.083092 0.000000 0.637790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949339 0.000000 3 H 1.752241 0.949339 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2112.3016135 326.6437092 282.8968848 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2206656188 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001863 0.000000 -0.004498 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4433847070 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020060486 0.000000000 -0.021741725 2 8 -0.021249325 -0.000000000 0.051300284 3 1 0.001188839 -0.000000000 -0.029558558 ------------------------------------------------------------------- Cartesian Forces: Max 0.051300284 RMS 0.023174460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045573160 RMS 0.024722400 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 139 out of 201 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 R3 A1 R1 0.49429 R2 -0.09730 0.28549 R3 -0.05365 -0.09728 0.49427 A1 -0.07603 -0.03402 -0.07602 0.20504 ITU= 0 Eigenvalues --- 0.21002 0.547931000.000001000.00000 RFO step: Lambda=-5.64755678D-06 EMin= 2.10024949D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00149690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79399 0.01122 0.00000 0.00223 0.00223 1.79622 R2 3.31126 -0.01078 0.00000 0.00412 0.00412 3.31537 R3 1.79399 0.01122 0.00000 0.00223 0.00223 1.79622 A1 2.35096 -0.04557 0.00000 0.00000 0.00000 2.35096 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-2.817855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.536717 0.000000 -0.033320 2 8 0 0.133640 -0.000000 0.640556 3 1 0 1.084156 0.000000 0.638067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950519 0.000000 3 H 1.754419 0.950519 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2107.0605642 325.8331375 282.1948834 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2092181033 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.53D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000153 -0.000000 0.000370 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4433875241 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020967327 0.000000000 -0.020859946 2 8 -0.020891374 0.000000000 0.050436230 3 1 -0.000075954 -0.000000000 -0.029576284 ------------------------------------------------------------------- Cartesian Forces: Max 0.050436230 RMS 0.022924493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045098197 RMS 0.024458808 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 139 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.82D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.19D-03 DXNew= 8.4853D-01 1.5556D-02 Trust test= 1.00D+00 RLast= 5.19D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49388 R2 -0.09742 0.28584 R3 -0.05405 -0.09740 0.49386 A1 -0.07546 -0.03363 -0.07546 0.20439 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20979 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.09785617D-01 Quartic linear search produced a step of 0.00013. Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79622 0.01064 0.00000 0.00000 0.00000 1.79622 R2 3.31537 -0.01152 0.00000 0.00000 0.00000 3.31537 R3 1.79622 0.01064 0.00000 -0.00000 0.00000 1.79622 A1 2.35096 -0.04510 0.00000 0.00000 0.00000 2.35096 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-8.902360D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9505 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7544 -DE/DX = -0.0115 ! ! R3 R(2,3) 0.9505 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 134.7 -DE/DX = -0.0451 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00372208 RMS(Int)= 0.00218651 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00218646 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00218646 Iteration 1 RMS(Cart)= 0.00055070 RMS(Int)= 0.00032065 Iteration 2 RMS(Cart)= 0.00008079 RMS(Int)= 0.00034007 Iteration 3 RMS(Cart)= 0.00001181 RMS(Int)= 0.00034595 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00034687 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00034700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.538123 0.000000 -0.031912 2 8 0 0.135047 -0.000000 0.637158 3 1 0 1.084155 0.000000 0.640057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949112 0.000000 3 H 1.755941 0.949112 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2172.0283576 325.2685765 282.9029109 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2221586424 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.53D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001862 -0.000000 -0.004494 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4427795380 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020131854 -0.000000000 -0.022023330 2 8 -0.021469376 0.000000000 0.051831518 3 1 0.001337522 -0.000000000 -0.029808188 ------------------------------------------------------------------- Cartesian Forces: Max 0.051831518 RMS 0.023400086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046149030 RMS 0.024977353 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 140 out of 201 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 R3 A1 R1 0.49388 R2 -0.09742 0.28584 R3 -0.05405 -0.09740 0.49386 A1 -0.07546 -0.03363 -0.07546 0.20439 ITU= 0 Eigenvalues --- 0.20970 0.547931000.000001000.00000 RFO step: Lambda=-5.46497895D-06 EMin= 2.09698763D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00147365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79356 0.01119 0.00000 0.00219 0.00219 1.79575 R2 3.31825 -0.01075 0.00000 0.00406 0.00406 3.32230 R3 1.79356 0.01119 0.00000 0.00219 0.00219 1.79575 A1 2.36230 -0.04615 0.00000 0.00000 0.00000 2.36230 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.001980 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-2.727364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.539058 0.000000 -0.032459 2 8 0 0.134935 -0.000000 0.637430 3 1 0 1.085203 0.000000 0.640332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950272 0.000000 3 H 1.758087 0.950272 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2166.7291646 324.4749160 282.2126333 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2109008393 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.56D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000149 -0.000000 0.000359 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4427822646 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021029223 -0.000000000 -0.021160089 2 8 -0.021121746 -0.000000000 0.050992409 3 1 0.000092523 0.000000000 -0.029832320 ------------------------------------------------------------------- Cartesian Forces: Max 0.050992409 RMS 0.023157210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045685976 RMS 0.024721055 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 140 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-03 DXNew= 8.4853D-01 1.5315D-02 Trust test= 1.00D+00 RLast= 5.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49348 R2 -0.09754 0.28621 R3 -0.05446 -0.09752 0.49346 A1 -0.07489 -0.03322 -0.07488 0.20372 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20947 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.09468485D-01 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79575 0.01062 0.00000 -0.00000 0.00000 1.79575 R2 3.32230 -0.01148 0.00000 0.00000 0.00000 3.32230 R3 1.79575 0.01062 0.00000 0.00000 0.00000 1.79576 A1 2.36230 -0.04569 0.00000 0.00000 0.00000 2.36230 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-7.499766D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9503 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7581 -DE/DX = -0.0115 ! ! R3 R(2,3) 0.9503 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 135.35 -DE/DX = -0.0457 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00373268 RMS(Int)= 0.00215769 Iteration 2 RMS(Cart)= 0.00001005 RMS(Int)= 0.00215763 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00215763 Iteration 1 RMS(Cart)= 0.00053773 RMS(Int)= 0.00030806 Iteration 2 RMS(Cart)= 0.00007680 RMS(Int)= 0.00032632 Iteration 3 RMS(Cart)= 0.00001093 RMS(Int)= 0.00033170 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00033251 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00033263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.540453 0.000000 -0.031048 2 8 0 0.136341 -0.000000 0.634035 3 1 0 1.085191 0.000000 0.642316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948886 0.000000 3 H 1.759584 0.948886 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2234.4380702 323.9232727 282.9101895 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2236602750 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.55D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001860 -0.000000 -0.004490 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4421695192 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020186161 -0.000000000 -0.022291640 2 8 -0.021675027 -0.000000000 0.052327987 3 1 0.001488866 0.000000000 -0.030036347 ------------------------------------------------------------------- Cartesian Forces: Max 0.052327987 RMS 0.023609843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046694529 RMS 0.025215404 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 141 out of 201 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 R3 A1 R1 0.49348 R2 -0.09754 0.28621 R3 -0.05446 -0.09752 0.49346 A1 -0.07489 -0.03322 -0.07488 0.20372 ITU= 0 Eigenvalues --- 0.20939 0.547931000.000001000.00000 RFO step: Lambda=-5.28532554D-06 EMin= 2.09385201D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00145031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79313 0.01115 0.00000 0.00215 0.00215 1.79529 R2 3.32513 -0.01070 0.00000 0.00399 0.00399 3.32913 R3 1.79314 0.01115 0.00000 0.00215 0.00215 1.79529 A1 2.37365 -0.04669 0.00000 0.00000 0.00000 2.37365 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-2.638244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.541375 0.000000 -0.031584 2 8 0 0.136232 -0.000000 0.634298 3 1 0 1.086222 0.000000 0.642589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.950026 0.000000 3 H 1.761698 0.950026 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2229.0792645 323.1463381 282.2316338 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2125922413 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.58D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000144 -0.000000 0.000348 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4421721567 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021073882 -0.000000000 -0.021446846 2 8 -0.021337604 0.000000000 0.051513545 3 1 0.000263722 0.000000000 -0.030066699 ------------------------------------------------------------------- Cartesian Forces: Max 0.051513545 RMS 0.023373989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046243371 RMS 0.024966342 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 141 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.64D-06 DEPred=-2.64D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-03 DXNew= 8.4853D-01 1.5072D-02 Trust test= 1.00D+00 RLast= 5.02D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49308 R2 -0.09766 0.28658 R3 -0.05486 -0.09764 0.49306 A1 -0.07431 -0.03280 -0.07430 0.20304 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20916 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.09164046D-01 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Iteration 1 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 1.79529 0.01059 0.00000 -0.00000 0.00000 1.79529 R2 3.32913 -0.01142 0.00000 0.00000 0.00000 3.32913 R3 1.79529 0.01059 0.00000 0.00000 0.00000 1.79529 A1 2.37365 -0.04624 0.00000 0.00000 0.00000 2.37365 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.292454D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.95 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7617 -DE/DX = -0.0114 ! ! R3 R(2,3) 0.95 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 136.0 -DE/DX = -0.0462 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00374316 RMS(Int)= 0.00212874 Iteration 2 RMS(Cart)= 0.00001000 RMS(Int)= 0.00212868 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00212868 Iteration 1 RMS(Cart)= 0.00052479 RMS(Int)= 0.00029576 Iteration 2 RMS(Cart)= 0.00007293 RMS(Int)= 0.00031290 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00031781 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00031853 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00031864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.542757 0.000000 -0.030169 2 8 0 0.137637 -0.000000 0.630907 3 1 0 1.086199 0.000000 0.644566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948660 0.000000 3 H 1.763169 0.948661 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2299.6931714 322.6073629 282.9187349 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2251703853 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.57D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001858 0.000000 -0.004486 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4415550759 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020223516 -0.000000000 -0.022546266 2 8 -0.021866032 0.000000000 0.052789103 3 1 0.001642515 -0.000000000 -0.030242837 ------------------------------------------------------------------- Cartesian Forces: Max 0.052789103 RMS 0.023803512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047208893 RMS 0.025436280 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 142 out of 201 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 R3 A1 R1 0.49308 R2 -0.09766 0.28658 R3 -0.05486 -0.09764 0.49306 A1 -0.07431 -0.03280 -0.07430 0.20304 ITU= 0 Eigenvalues --- 0.20908 0.547931000.000001000.00000 RFO step: Lambda=-5.10864221D-06 EMin= 2.09084242D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00142689 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79271 0.01109 0.00000 0.00212 0.00212 1.79482 R2 3.33191 -0.01064 0.00000 0.00393 0.00393 3.33584 R3 1.79271 0.01109 0.00000 0.00212 0.00212 1.79483 A1 2.38499 -0.04721 0.00000 0.00000 0.00000 2.38499 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.001427 0.001200 NO Predicted change in Energy=-2.550525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.543665 0.000000 -0.030695 2 8 0 0.137531 -0.000000 0.631162 3 1 0 1.087213 0.000000 0.644837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949780 0.000000 3 H 1.765250 0.949781 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2294.2732112 321.8469702 282.2518962 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2142921301 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.60D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000140 -0.000000 0.000337 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4415576256 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021101419 -0.000000000 -0.021719822 2 8 -0.021538701 -0.000000000 0.051999042 3 1 0.000437282 0.000000000 -0.030279219 ------------------------------------------------------------------- Cartesian Forces: Max 0.051999042 RMS 0.023574607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046769609 RMS 0.025194392 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 142 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-06 DEPred=-2.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-03 DXNew= 8.4853D-01 1.4829D-02 Trust test= 1.00D+00 RLast= 4.94D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49268 R2 -0.09778 0.28696 R3 -0.05526 -0.09775 0.49266 A1 -0.07372 -0.03235 -0.07371 0.20234 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20887 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08872269D-01 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Iteration 1 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 1.79482 0.01055 0.00000 -0.00000 0.00000 1.79483 R2 3.33584 -0.01135 0.00000 0.00000 0.00000 3.33584 R3 1.79483 0.01055 0.00000 0.00000 0.00000 1.79483 A1 2.38499 -0.04677 0.00000 0.00000 0.00000 2.38499 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.257610D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9498 -DE/DX = 0.0106 ! ! R2 R(1,3) 1.7653 -DE/DX = -0.0114 ! ! R3 R(2,3) 0.9498 -DE/DX = 0.0106 ! ! A1 A(1,2,3) 136.65 -DE/DX = -0.0468 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00375352 RMS(Int)= 0.00209967 Iteration 2 RMS(Cart)= 0.00000996 RMS(Int)= 0.00209961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00209961 Iteration 1 RMS(Cart)= 0.00051189 RMS(Int)= 0.00028374 Iteration 2 RMS(Cart)= 0.00006919 RMS(Int)= 0.00029981 Iteration 3 RMS(Cart)= 0.00000933 RMS(Int)= 0.00030429 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00030493 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00030502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.545035 0.000000 -0.029277 2 8 0 0.138935 -0.000000 0.627773 3 1 0 1.087179 0.000000 0.646808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948435 0.000000 3 H 1.766696 0.948436 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2367.9685282 321.3204207 282.9285578 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2266887924 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.59D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001857 -0.000000 -0.004483 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4409366366 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020244043 0.000000000 -0.022786825 2 8 -0.022042153 -0.000000000 0.053214296 3 1 0.001798110 -0.000000000 -0.030427471 ------------------------------------------------------------------- Cartesian Forces: Max 0.053214296 RMS 0.023980878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047691371 RMS 0.025639717 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 143 out of 201 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 R3 A1 R1 0.49268 R2 -0.09778 0.28696 R3 -0.05526 -0.09775 0.49266 A1 -0.07372 -0.03235 -0.07371 0.20234 ITU= 0 Eigenvalues --- 0.20880 0.547931000.000001000.00000 RFO step: Lambda=-4.93497244D-06 EMin= 2.08795856D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00140340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79228 0.01103 0.00000 0.00208 0.00208 1.79436 R2 3.33857 -0.01057 0.00000 0.00387 0.00387 3.34244 R3 1.79228 0.01103 0.00000 0.00208 0.00208 1.79436 A1 2.39634 -0.04769 0.00000 0.00000 0.00000 2.39634 Item Value Threshold Converged? Maximum Force 0.000808 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-2.464237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.545931 0.000000 -0.029793 2 8 0 0.138833 -0.000000 0.628019 3 1 0 1.088177 0.000000 0.647076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949535 0.000000 3 H 1.768745 0.949536 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2362.4857930 320.5763872 282.2734285 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2160002754 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.61D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000135 -0.000000 0.000326 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4409391000 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021111957 -0.000000000 -0.021978628 2 8 -0.021724797 -0.000000000 0.052448319 3 1 0.000612840 0.000000000 -0.030469692 ------------------------------------------------------------------- Cartesian Forces: Max 0.052448319 RMS 0.023758847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047263929 RMS 0.025404937 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 143 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-03 DXNew= 8.4853D-01 1.4585D-02 Trust test= 1.00D+00 RLast= 4.86D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49228 R2 -0.09789 0.28735 R3 -0.05565 -0.09787 0.49226 A1 -0.07312 -0.03189 -0.07312 0.20164 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20859 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08593107D-01 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Iteration 1 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 1.79436 0.01050 0.00000 -0.00000 0.00000 1.79436 R2 3.34244 -0.01128 0.00000 0.00000 0.00000 3.34245 R3 1.79436 0.01050 0.00000 0.00000 0.00000 1.79436 A1 2.39634 -0.04726 0.00000 0.00000 0.00000 2.39634 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.374377D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9495 -DE/DX = 0.0105 ! ! R2 R(1,3) 1.7687 -DE/DX = -0.0113 ! ! R3 R(2,3) 0.9495 -DE/DX = 0.0105 ! ! A1 A(1,2,3) 137.3 -DE/DX = -0.0473 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00376376 RMS(Int)= 0.00207049 Iteration 2 RMS(Cart)= 0.00000991 RMS(Int)= 0.00207043 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00207043 Iteration 1 RMS(Cart)= 0.00049904 RMS(Int)= 0.00027200 Iteration 2 RMS(Cart)= 0.00006558 RMS(Int)= 0.00028705 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00029113 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00029169 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.547288 0.000000 -0.028372 2 8 0 0.140235 -0.000000 0.624634 3 1 0 1.088132 0.000000 0.649041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948211 0.000000 3 H 1.770166 0.948211 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2439.4526159 320.0620275 282.9396655 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2282152635 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.61D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001855 -0.000000 -0.004479 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4403146330 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020247874 -0.000000000 -0.023012939 2 8 -0.022203160 0.000000000 0.053603014 3 1 0.001955286 -0.000000000 -0.030590075 ------------------------------------------------------------------- Cartesian Forces: Max 0.053603014 RMS 0.024141737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048141230 RMS 0.025825458 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 144 out of 201 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 R3 A1 R1 0.49228 R2 -0.09789 0.28735 R3 -0.05565 -0.09787 0.49226 A1 -0.07312 -0.03189 -0.07312 0.20164 ITU= 0 Eigenvalues --- 0.20852 0.547931000.000001000.00000 RFO step: Lambda=-4.76435644D-06 EMin= 2.08519995D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00137984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79186 0.01096 0.00000 0.00204 0.00204 1.79390 R2 3.34513 -0.01049 0.00000 0.00381 0.00381 3.34894 R3 1.79186 0.01096 0.00000 0.00204 0.00204 1.79390 A1 2.40768 -0.04814 0.00000 0.00000 0.00000 2.40768 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.001853 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-2.379409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.548170 0.000000 -0.028877 2 8 0 0.140136 -0.000000 0.624872 3 1 0 1.089113 0.000000 0.649308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949291 0.000000 3 H 1.772182 0.949291 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2433.9054022 319.3341717 282.2962349 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2177163956 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000131 -0.000000 0.000316 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4403170116 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021105632 -0.000000000 -0.022222878 2 8 -0.021895659 0.000000000 0.052860817 3 1 0.000790027 -0.000000000 -0.030637939 ------------------------------------------------------------------- Cartesian Forces: Max 0.052860817 RMS 0.023926502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047725589 RMS 0.025597719 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 144 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-06 DEPred=-2.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-03 DXNew= 8.4853D-01 1.4340D-02 Trust test= 1.00D+00 RLast= 4.78D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49189 R2 -0.09801 0.28774 R3 -0.05604 -0.09799 0.49187 A1 -0.07252 -0.03140 -0.07251 0.20091 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20833 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08326504D-01 Quartic linear search produced a step of 0.00038. Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000000 Iteration 1 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 1.79390 0.01044 0.00000 -0.00000 0.00000 1.79390 R2 3.34894 -0.01119 0.00000 0.00000 0.00000 3.34894 R3 1.79390 0.01044 0.00000 0.00000 0.00000 1.79390 A1 2.40768 -0.04773 0.00000 0.00000 0.00000 2.40768 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.623810D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9493 -DE/DX = 0.0104 ! ! R2 R(1,3) 1.7722 -DE/DX = -0.0112 ! ! R3 R(2,3) 0.9493 -DE/DX = 0.0104 ! ! A1 A(1,2,3) 137.95 -DE/DX = -0.0477 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00377387 RMS(Int)= 0.00204118 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00204113 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00204113 Iteration 1 RMS(Cart)= 0.00048624 RMS(Int)= 0.00026054 Iteration 2 RMS(Cart)= 0.00006208 RMS(Int)= 0.00027462 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00027832 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00027882 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.549515 0.000000 -0.027452 2 8 0 0.141537 -0.000000 0.621489 3 1 0 1.089057 0.000000 0.651266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947987 0.000000 3 H 1.773578 0.947987 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2514.3488103 318.8317723 282.9520619 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2297495149 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001854 0.000000 -0.004475 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4396894998 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020235153 -0.000000000 -0.023224237 2 8 -0.022348832 0.000000000 0.053954724 3 1 0.002113679 0.000000000 -0.030730487 ------------------------------------------------------------------- Cartesian Forces: Max 0.053954724 RMS 0.024285889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048557754 RMS 0.025993257 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 145 out of 201 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 R3 A1 R1 0.49189 R2 -0.09801 0.28774 R3 -0.05604 -0.09799 0.49187 A1 -0.07252 -0.03140 -0.07251 0.20091 ITU= 0 Eigenvalues --- 0.20826 0.547931000.000001000.00000 RFO step: Lambda=-4.59683175D-06 EMin= 2.08256603D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79144 0.01088 0.00000 0.00200 0.00200 1.79344 R2 3.35158 -0.01040 0.00000 0.00375 0.00375 3.35532 R3 1.79144 0.01088 0.00000 0.00200 0.00200 1.79344 A1 2.41903 -0.04856 0.00000 0.00000 0.00000 2.41903 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.001822 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-2.296064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.550384 0.000000 -0.027947 2 8 0 0.141442 -0.000000 0.621720 3 1 0 1.090021 0.000000 0.651530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.949047 0.000000 3 H 1.775561 0.949047 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2508.7353252 318.1199139 282.3203164 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2194401579 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000126 -0.000000 0.000305 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4396917950 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021082592 -0.000000000 -0.022452195 2 8 -0.022051063 -0.000000000 0.053235993 3 1 0.000968472 0.000000000 -0.030783799 ------------------------------------------------------------------- Cartesian Forces: Max 0.053235993 RMS 0.024077369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048153863 RMS 0.025772486 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 145 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-06 DEPred=-2.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-03 DXNew= 8.4853D-01 1.4094D-02 Trust test= 1.00D+00 RLast= 4.70D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49151 R2 -0.09813 0.28814 R3 -0.05643 -0.09810 0.49148 A1 -0.07191 -0.03090 -0.07190 0.20018 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20807 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08072395D-01 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Iteration 1 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 1.79344 0.01037 0.00000 -0.00000 0.00000 1.79344 R2 3.35532 -0.01109 0.00000 0.00000 0.00000 3.35533 R3 1.79344 0.01037 0.00000 0.00000 0.00000 1.79344 A1 2.41903 -0.04815 0.00000 0.00000 0.00000 2.41903 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.988788D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.949 -DE/DX = 0.0104 ! ! R2 R(1,3) 1.7756 -DE/DX = -0.0111 ! ! R3 R(2,3) 0.949 -DE/DX = 0.0104 ! ! A1 A(1,2,3) 138.6 -DE/DX = -0.0482 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00378385 RMS(Int)= 0.00201177 Iteration 2 RMS(Cart)= 0.00000981 RMS(Int)= 0.00201171 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201171 Iteration 1 RMS(Cart)= 0.00047350 RMS(Int)= 0.00024937 Iteration 2 RMS(Cart)= 0.00005871 RMS(Int)= 0.00026252 Iteration 3 RMS(Cart)= 0.00000726 RMS(Int)= 0.00026588 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00026631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.551717 0.000000 -0.026519 2 8 0 0.142842 -0.000000 0.618340 3 1 0 1.089954 0.000000 0.653483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947764 0.000000 3 H 1.776932 0.947764 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2592.8746164 317.6292644 282.9657307 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2312909099 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001852 0.000000 -0.004471 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4390616904 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020206058 -0.000000000 -0.023420328 2 8 -0.022478944 0.000000000 0.054268887 3 1 0.002272886 0.000000000 -0.030848559 ------------------------------------------------------------------- Cartesian Forces: Max 0.054268887 RMS 0.024413137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048940227 RMS 0.026142867 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 146 out of 201 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 R3 A1 R1 0.49151 R2 -0.09813 0.28814 R3 -0.05643 -0.09810 0.49148 A1 -0.07191 -0.03090 -0.07190 0.20018 ITU= 0 Eigenvalues --- 0.20801 0.547931000.000001000.00000 RFO step: Lambda=-4.43220728D-06 EMin= 2.08005619D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00133252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79101 0.01078 0.00000 0.00197 0.00197 1.79298 R2 3.35791 -0.01030 0.00000 0.00369 0.00369 3.36160 R3 1.79101 0.01078 0.00000 0.00197 0.00197 1.79298 A1 2.43037 -0.04894 0.00000 0.00000 0.00000 2.43037 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-2.200004D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.552572 0.000000 -0.027004 2 8 0 0.142750 -0.000000 0.618563 3 1 0 1.090901 0.000000 0.653744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948804 0.000000 3 H 1.778882 0.948804 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2587.1950514 316.9332309 282.3456841 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2211713979 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000122 -0.000000 0.000295 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4390638895 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021042976 -0.000000000 -0.022666223 2 8 -0.022190799 0.000000000 0.053573341 3 1 0.001147824 -0.000000000 -0.030907118 ------------------------------------------------------------------- Cartesian Forces: Max 0.053573341 RMS 0.024211261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048548052 RMS 0.025929002 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 146 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-06 DEPred=-2.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-03 DXNew= 8.4853D-01 1.3848D-02 Trust test= 1.00D+00 RLast= 4.62D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49113 R2 -0.09824 0.28854 R3 -0.05681 -0.09822 0.49111 A1 -0.07130 -0.03039 -0.07129 0.19944 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20783 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.07830708D-01 Quartic linear search produced a step of -0.00275. Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79298 0.01029 -0.00001 -0.00000 -0.00001 1.79297 R2 3.36160 -0.01098 -0.00001 0.00000 -0.00001 3.36159 R3 1.79298 0.01029 -0.00001 0.00000 -0.00001 1.79297 A1 2.43037 -0.04855 -0.00000 0.00000 0.00000 2.43037 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.014910D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9488 -DE/DX = 0.0103 ! ! R2 R(1,3) 1.7789 -DE/DX = -0.011 ! ! R3 R(2,3) 0.9488 -DE/DX = 0.0103 ! ! A1 A(1,2,3) 139.25 -DE/DX = -0.0485 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00379371 RMS(Int)= 0.00198223 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00198218 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00198218 Iteration 1 RMS(Cart)= 0.00046081 RMS(Int)= 0.00023848 Iteration 2 RMS(Cart)= 0.00005545 RMS(Int)= 0.00025074 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00025378 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00025416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.553890 0.000000 -0.025571 2 8 0 0.144149 -0.000000 0.615185 3 1 0 1.090821 0.000000 0.655690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947537 0.000000 3 H 1.780222 0.947538 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2675.2910681 316.4563001 282.9826884 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2328720813 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001851 -0.000000 -0.004468 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4384315960 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020158010 -0.000000000 -0.023603313 2 8 -0.022594229 -0.000000000 0.054547266 3 1 0.002436219 0.000000000 -0.030943953 ------------------------------------------------------------------- Cartesian Forces: Max 0.054547266 RMS 0.024523976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049289127 RMS 0.026274691 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 147 out of 201 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 R3 A1 R1 0.49113 R2 -0.09824 0.28854 R3 -0.05681 -0.09822 0.49111 A1 -0.07130 -0.03039 -0.07129 0.19944 ITU= 0 Eigenvalues --- 0.20777 0.547931000.000001000.00000 RFO step: Lambda=-4.29894295D-06 EMin= 2.07766939D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79059 0.01068 0.00000 0.00193 0.00193 1.79252 R2 3.36413 -0.01019 0.00000 0.00363 0.00363 3.36777 R3 1.79059 0.01068 0.00000 0.00193 0.00193 1.79252 A1 2.44172 -0.04929 0.00000 0.00000 0.00000 2.44172 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.001763 0.001800 YES RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-2.135499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.554734 0.000000 -0.026047 2 8 0 0.144059 -0.000000 0.615401 3 1 0 1.091754 0.000000 0.655950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948561 0.000000 3 H 1.782145 0.948561 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2669.5223483 315.7736801 282.3722968 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2229091156 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.67D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000118 -0.000000 0.000286 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4384337305 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020987002 -0.000000000 -0.022864558 2 8 -0.022314645 -0.000000000 0.053872325 3 1 0.001327643 0.000000000 -0.031007767 ------------------------------------------------------------------- Cartesian Forces: Max 0.053872325 RMS 0.024327984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048907323 RMS 0.026066945 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 147 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-06 DEPred=-2.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-03 DXNew= 8.4853D-01 1.3646D-02 Trust test= 1.00D+00 RLast= 4.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49075 R2 -0.09835 0.28895 R3 -0.05719 -0.09833 0.49073 A1 -0.07067 -0.02985 -0.07066 0.19869 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20760 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.07603814D-01 Quartic linear search produced a step of -0.00243. Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79252 0.01020 -0.00000 -0.00000 -0.00000 1.79252 R2 3.36777 -0.01086 -0.00001 0.00000 -0.00001 3.36776 R3 1.79252 0.01020 -0.00000 0.00000 -0.00000 1.79252 A1 2.44172 -0.04891 -0.00000 0.00000 0.00000 2.44172 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.695886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9486 -DE/DX = 0.0102 ! ! R2 R(1,3) 1.7821 -DE/DX = -0.0109 ! ! R3 R(2,3) 0.9486 -DE/DX = 0.0102 ! ! A1 A(1,2,3) 139.9 -DE/DX = -0.0489 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00380343 RMS(Int)= 0.00195259 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00195253 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00195253 Iteration 1 RMS(Cart)= 0.00044820 RMS(Int)= 0.00022787 Iteration 2 RMS(Cart)= 0.00005232 RMS(Int)= 0.00023930 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00024203 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00024237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.556041 0.000000 -0.024612 2 8 0 0.145457 -0.000000 0.612026 3 1 0 1.091663 0.000000 0.657889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947316 0.000000 3 H 1.783461 0.947316 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2761.8139482 315.3078022 282.9987101 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2344237418 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.58D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001849 0.000000 -0.004465 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4377997071 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020096913 0.000000000 -0.023767708 2 8 -0.022692540 0.000000000 0.054784680 3 1 0.002595627 -0.000000000 -0.031016972 ------------------------------------------------------------------- Cartesian Forces: Max 0.054784680 RMS 0.024616824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049601407 RMS 0.026387202 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 148 out of 201 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 R3 A1 R1 0.49075 R2 -0.09835 0.28895 R3 -0.05719 -0.09833 0.49073 A1 -0.07067 -0.02985 -0.07066 0.19869 ITU= 0 Eigenvalues --- 0.20754 0.547931000.000001000.00000 RFO step: Lambda=-4.13717207D-06 EMin= 2.07542997D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00128884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79017 0.01057 0.00000 0.00190 0.00190 1.79206 R2 3.37025 -0.01007 0.00000 0.00357 0.00357 3.37382 R3 1.79017 0.01057 0.00000 0.00190 0.00190 1.79206 A1 2.45306 -0.04960 0.00000 0.00000 0.00000 2.45306 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-2.056503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.556870 0.000000 -0.025077 2 8 0 0.145371 -0.000000 0.612234 3 1 0 1.092578 0.000000 0.658146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948319 0.000000 3 H 1.785350 0.948320 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2755.9745186 314.6409177 282.4001799 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2246533924 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.60D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000114 -0.000000 0.000276 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4378017627 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020914806 -0.000000000 -0.023046886 2 8 -0.022422418 0.000000000 0.054132507 3 1 0.001507612 -0.000000000 -0.031085621 ------------------------------------------------------------------- Cartesian Forces: Max 0.054132507 RMS 0.024427375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049231307 RMS 0.026186276 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 148 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.06D-06 DEPred=-2.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-03 DXNew= 8.4853D-01 1.3394D-02 Trust test= 1.00D+00 RLast= 4.46D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49038 R2 -0.09846 0.28937 R3 -0.05756 -0.09845 0.49035 A1 -0.07004 -0.02929 -0.07003 0.19792 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20739 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.07386405D-01 Quartic linear search produced a step of -0.00213. Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79206 0.01010 -0.00000 -0.00000 -0.00000 1.79206 R2 3.37382 -0.01073 -0.00001 -0.00000 -0.00001 3.37382 R3 1.79206 0.01010 -0.00000 0.00000 -0.00000 1.79206 A1 2.45306 -0.04923 -0.00000 0.00000 0.00000 2.45306 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.421630D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9483 -DE/DX = 0.0101 ! ! R2 R(1,3) 1.7854 -DE/DX = -0.0107 ! ! R3 R(2,3) 0.9483 -DE/DX = 0.0101 ! ! A1 A(1,2,3) 140.55 -DE/DX = -0.0492 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00381302 RMS(Int)= 0.00192284 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00192278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192278 Iteration 1 RMS(Cart)= 0.00043566 RMS(Int)= 0.00021755 Iteration 2 RMS(Cart)= 0.00004930 RMS(Int)= 0.00022817 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00023064 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00023093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.558166 0.000000 -0.023638 2 8 0 0.146768 -0.000000 0.608862 3 1 0 1.092477 0.000000 0.660080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947095 0.000000 3 H 1.786643 0.947095 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2852.7429247 314.1859058 283.0160284 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2359819858 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001848 0.000000 -0.004461 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4371664519 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020019926 0.000000000 -0.023915906 2 8 -0.022774740 0.000000000 0.054983205 3 1 0.002754814 -0.000000000 -0.031067298 ------------------------------------------------------------------- Cartesian Forces: Max 0.054983205 RMS 0.024692274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049877713 RMS 0.026480896 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 149 out of 201 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 R3 A1 R1 0.49038 R2 -0.09846 0.28937 R3 -0.05756 -0.09845 0.49035 A1 -0.07004 -0.02929 -0.07003 0.19792 ITU= 0 Eigenvalues --- 0.20733 0.547931000.000001000.00000 RFO step: Lambda=-3.97916315D-06 EMin= 2.07328452D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78975 0.01045 0.00000 0.00186 0.00186 1.79161 R2 3.37627 -0.00994 0.00000 0.00351 0.00351 3.37977 R3 1.78975 0.01045 0.00000 0.00186 0.00186 1.79161 A1 2.46440 -0.04988 0.00000 0.00000 0.00000 2.46440 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.001698 0.001800 YES RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-1.979171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.558981 0.000000 -0.024094 2 8 0 0.146684 -0.000000 0.609063 3 1 0 1.093375 0.000000 0.660334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.948078 0.000000 3 H 1.788497 0.948078 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2846.8303415 313.5345387 282.4292991 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2264033392 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.52D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000110 -0.000000 0.000266 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4371684301 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020826610 -0.000000000 -0.023212834 2 8 -0.022513922 0.000000000 0.054353412 3 1 0.001687311 0.000000000 -0.031140578 ------------------------------------------------------------------- Cartesian Forces: Max 0.054353412 RMS 0.024509264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049519206 RMS 0.026286692 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 149 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-06 DEPred=-1.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-03 DXNew= 8.4853D-01 1.3143D-02 Trust test= 1.00D+00 RLast= 4.38D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.49001 R2 -0.09858 0.28980 R3 -0.05793 -0.09856 0.48998 A1 -0.06941 -0.02871 -0.06939 0.19715 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20718 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.07181135D-01 Quartic linear search produced a step of -0.00188. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79161 0.00999 -0.00000 -0.00000 -0.00000 1.79160 R2 3.37977 -0.01059 -0.00001 -0.00000 -0.00001 3.37976 R3 1.79161 0.00999 -0.00000 0.00000 -0.00000 1.79160 A1 2.46440 -0.04952 -0.00000 0.00000 0.00000 2.46440 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.186685D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9481 -DE/DX = 0.01 ! ! R2 R(1,3) 1.7885 -DE/DX = -0.0106 ! ! R3 R(2,3) 0.9481 -DE/DX = 0.01 ! ! A1 A(1,2,3) 141.2 -DE/DX = -0.0495 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00382247 RMS(Int)= 0.00189298 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00189292 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00189292 Iteration 1 RMS(Cart)= 0.00042321 RMS(Int)= 0.00020750 Iteration 2 RMS(Cart)= 0.00004640 RMS(Int)= 0.00021737 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00021959 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00021984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.560265 0.000000 -0.022652 2 8 0 0.148080 -0.000000 0.605694 3 1 0 1.093264 0.000000 0.662262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946874 0.000000 3 H 1.789766 0.946875 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2948.3809816 313.0902250 283.0346204 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2375461212 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.44D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001846 0.000000 -0.004457 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4365322763 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019927266 -0.000000000 -0.024047561 2 8 -0.022840651 0.000000000 0.055142408 3 1 0.002913385 0.000000000 -0.031094846 ------------------------------------------------------------------- Cartesian Forces: Max 0.055142408 RMS 0.024750171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050117435 RMS 0.026555577 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 150 out of 201 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 R3 A1 R1 0.49001 R2 -0.09858 0.28980 R3 -0.05793 -0.09856 0.48998 A1 -0.06941 -0.02871 -0.06939 0.19715 ITU= 0 Eigenvalues --- 0.20713 0.547931000.000001000.00000 RFO step: Lambda=-3.82473367D-06 EMin= 2.07125961D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00124047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78933 0.01032 0.00000 0.00182 0.00182 1.79115 R2 3.38217 -0.00981 0.00000 0.00344 0.00344 3.38561 R3 1.78933 0.01032 0.00000 0.00182 0.00182 1.79115 A1 2.47575 -0.05012 0.00000 0.00000 0.00000 2.47575 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-1.903430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.561066 0.000000 -0.023097 2 8 0 0.148000 -0.000000 0.605888 3 1 0 1.094145 0.000000 0.662513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947837 0.000000 3 H 1.791587 0.947838 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2942.3928317 312.4541782 282.4596460 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2281585017 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.45D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000106 0.000000 0.000256 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4365341788 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020722612 0.000000000 -0.023362076 2 8 -0.022588983 0.000000000 0.054534623 3 1 0.001866371 -0.000000000 -0.031172548 ------------------------------------------------------------------- Cartesian Forces: Max 0.054534623 RMS 0.024573499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049770413 RMS 0.026367999 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 150 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.90D-06 DEPred=-1.90D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-03 DXNew= 8.4853D-01 1.2891D-02 Trust test= 1.00D+00 RLast= 4.30D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48964 R2 -0.09869 0.29023 R3 -0.05830 -0.09867 0.48962 A1 -0.06876 -0.02812 -0.06875 0.19637 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20699 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06987868D-01 Quartic linear search produced a step of -0.00164. Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79115 0.00987 -0.00000 -0.00000 -0.00000 1.79115 R2 3.38561 -0.01044 -0.00001 -0.00000 -0.00001 3.38560 R3 1.79115 0.00987 -0.00000 0.00000 -0.00000 1.79115 A1 2.47575 -0.04977 -0.00000 0.00000 0.00000 2.47575 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-9.862590D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9478 -DE/DX = 0.0099 ! ! R2 R(1,3) 1.7916 -DE/DX = -0.0104 ! ! R3 R(2,3) 0.9478 -DE/DX = 0.0099 ! ! A1 A(1,2,3) 141.85 -DE/DX = -0.0498 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00383179 RMS(Int)= 0.00186301 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00186295 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186295 Iteration 1 RMS(Cart)= 0.00041083 RMS(Int)= 0.00019774 Iteration 2 RMS(Cart)= 0.00004362 RMS(Int)= 0.00020689 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00020887 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00020909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.562338 0.000000 -0.021652 2 8 0 0.149395 -0.000000 0.602521 3 1 0 1.094023 0.000000 0.664435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946655 0.000000 3 H 1.792832 0.946655 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3049.0576574 312.0203899 283.0544682 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2391155425 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001845 0.000000 -0.004454 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4358976282 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019819150 -0.000000000 -0.024162349 2 8 -0.022890112 0.000000000 0.055261893 3 1 0.003070962 0.000000000 -0.031099543 ------------------------------------------------------------------- Cartesian Forces: Max 0.055261893 RMS 0.024790375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050319992 RMS 0.026611065 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 151 out of 201 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 R3 A1 R1 0.48964 R2 -0.09869 0.29023 R3 -0.05830 -0.09867 0.48962 A1 -0.06876 -0.02812 -0.06875 0.19637 ITU= 0 Eigenvalues --- 0.20694 0.547931000.000001000.00000 RFO step: Lambda=-3.67387475D-06 EMin= 2.06935386D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00121632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78892 0.01018 0.00000 0.00178 0.00178 1.79070 R2 3.38796 -0.00966 0.00000 0.00338 0.00338 3.39134 R3 1.78892 0.01018 0.00000 0.00178 0.00178 1.79070 A1 2.48709 -0.05032 0.00000 0.00000 0.00000 2.48709 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-1.829296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.563125 0.000000 -0.022087 2 8 0 0.149317 -0.000000 0.602707 3 1 0 1.094887 0.000000 0.664683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947598 0.000000 3 H 1.794618 0.947598 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3042.9913931 311.3994687 282.4912010 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2299182426 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.38D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000102 -0.000000 0.000247 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4358994565 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020603029 -0.000000000 -0.023494284 2 8 -0.022647435 0.000000000 0.054675741 3 1 0.002044406 0.000000000 -0.031181457 ------------------------------------------------------------------- Cartesian Forces: Max 0.054675741 RMS 0.024619938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049984342 RMS 0.026430013 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 151 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-06 DEPred=-1.83D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-03 DXNew= 8.4853D-01 1.2640D-02 Trust test= 9.99D-01 RLast= 4.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48929 R2 -0.09880 0.29066 R3 -0.05866 -0.09878 0.48926 A1 -0.06812 -0.02750 -0.06811 0.19558 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20681 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06806450D-01 Quartic linear search produced a step of -0.00143. Iteration 1 RMS(Cart)= 0.00000174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79070 0.00974 -0.00000 -0.00000 -0.00000 1.79070 R2 3.39134 -0.01029 -0.00000 -0.00000 -0.00000 3.39133 R3 1.79070 0.00974 -0.00000 0.00000 -0.00000 1.79070 A1 2.48709 -0.04998 -0.00000 0.00000 0.00000 2.48709 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-8.160256D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9476 -DE/DX = 0.0097 ! ! R2 R(1,3) 1.7946 -DE/DX = -0.0103 ! ! R3 R(2,3) 0.9476 -DE/DX = 0.0097 ! ! A1 A(1,2,3) 142.5 -DE/DX = -0.05 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00384097 RMS(Int)= 0.00183293 Iteration 2 RMS(Cart)= 0.00000950 RMS(Int)= 0.00183287 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183287 Iteration 1 RMS(Cart)= 0.00039855 RMS(Int)= 0.00018826 Iteration 2 RMS(Cart)= 0.00004094 RMS(Int)= 0.00019672 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00019850 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00019869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.564386 0.000000 -0.020639 2 8 0 0.150711 -0.000000 0.599343 3 1 0 1.094754 0.000000 0.666599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946436 0.000000 3 H 1.795840 0.946436 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3155.1317913 310.9760371 283.0755503 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2406895942 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.29D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001843 0.000000 -0.004450 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4352629564 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019695808 0.000000000 -0.024259957 2 8 -0.022922972 -0.000000000 0.055341291 3 1 0.003227164 0.000000000 -0.031081333 ------------------------------------------------------------------- Cartesian Forces: Max 0.055341291 RMS 0.024812755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050484834 RMS 0.026647190 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 152 out of 201 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 R3 A1 R1 0.48929 R2 -0.09880 0.29066 R3 -0.05866 -0.09878 0.48926 A1 -0.06812 -0.02750 -0.06811 0.19558 ITU= 0 Eigenvalues --- 0.20676 0.547931000.000001000.00000 RFO step: Lambda=-3.52657543D-06 EMin= 2.06756577D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00119220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78850 0.01003 0.00000 0.00175 0.00175 1.79025 R2 3.39365 -0.00951 0.00000 0.00331 0.00331 3.39696 R3 1.78850 0.01003 0.00000 0.00175 0.00174 1.79025 A1 2.49844 -0.05048 0.00000 0.00000 0.00000 2.49844 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.001600 0.001800 YES RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-1.756780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.565158 0.000000 -0.021064 2 8 0 0.150636 -0.000000 0.599523 3 1 0 1.095601 0.000000 0.666844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947359 0.000000 3 H 1.797592 0.947359 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3148.9847207 310.3700491 282.5239408 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2316818750 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.30D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000098 -0.000000 0.000238 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4352647123 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020468093 -0.000000000 -0.023609143 2 8 -0.022689125 0.000000000 0.054776391 3 1 0.002221031 -0.000000000 -0.031167248 ------------------------------------------------------------------- Cartesian Forces: Max 0.054776391 RMS 0.024648449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050160433 RMS 0.026472564 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 152 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-06 DEPred=-1.76D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-03 DXNew= 8.4853D-01 1.2390D-02 Trust test= 9.99D-01 RLast= 4.13D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48893 R2 -0.09891 0.29110 R3 -0.05901 -0.09889 0.48890 A1 -0.06747 -0.02687 -0.06746 0.19479 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20664 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06636715D-01 Quartic linear search produced a step of -0.00124. Iteration 1 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.79025 0.00961 -0.00000 -0.00000 -0.00000 1.79025 R2 3.39696 -0.01013 -0.00000 -0.00000 -0.00000 3.39695 R3 1.79025 0.00961 -0.00000 0.00000 -0.00000 1.79025 A1 2.49844 -0.05016 -0.00000 0.00000 0.00000 2.49844 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-6.720804D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9474 -DE/DX = 0.0096 ! ! R2 R(1,3) 1.7976 -DE/DX = -0.0101 ! ! R3 R(2,3) 0.9474 -DE/DX = 0.0096 ! ! A1 A(1,2,3) 143.15 -DE/DX = -0.0502 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00385001 RMS(Int)= 0.00180275 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00180269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180269 Iteration 1 RMS(Cart)= 0.00038637 RMS(Int)= 0.00017905 Iteration 2 RMS(Cart)= 0.00003838 RMS(Int)= 0.00018687 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00018846 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.566407 0.000000 -0.019612 2 8 0 0.152029 -0.000000 0.596162 3 1 0 1.095458 -0.000000 0.668754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946218 0.000000 3 H 1.798790 0.946218 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3266.9947071 309.9568093 283.0978421 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2422675710 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.22D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001842 0.000000 -0.004447 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4346287112 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019557483 0.000000000 -0.024340083 2 8 -0.022939092 -0.000000000 0.055380260 3 1 0.003381609 -0.000000000 -0.031040177 ------------------------------------------------------------------- Cartesian Forces: Max 0.055380260 RMS 0.024817193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050611437 RMS 0.026663799 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 153 out of 201 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 R3 A1 R1 0.48893 R2 -0.09891 0.29110 R3 -0.05901 -0.09889 0.48890 A1 -0.06747 -0.02687 -0.06746 0.19479 ITU= 0 Eigenvalues --- 0.20659 0.547931000.000001000.00000 RFO step: Lambda=-3.38282306D-06 EMin= 2.06589367D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00116812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78809 0.00987 0.00000 0.00171 0.00171 1.78980 R2 3.39922 -0.00935 0.00000 0.00325 0.00325 3.40247 R3 1.78809 0.00987 0.00000 0.00171 0.00171 1.78980 A1 2.50978 -0.05061 0.00000 0.00000 0.00000 2.50978 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.685892D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.567165 0.000000 -0.020028 2 8 0 0.151957 -0.000000 0.596334 3 1 0 1.096287 -0.000000 0.668997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.947122 0.000000 3 H 1.800508 0.947122 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3260.7639830 309.3655645 282.5578391 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2334486622 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.23D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000095 0.000000 0.000229 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4346303961 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020318049 -0.000000000 -0.023706348 2 8 -0.022713908 0.000000000 0.054836230 3 1 0.002395859 -0.000000000 -0.031129882 ------------------------------------------------------------------- Cartesian Forces: Max 0.054836230 RMS 0.024658912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050298157 RMS 0.026495496 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 153 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-06 DEPred=-1.69D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-03 DXNew= 8.4853D-01 1.2139D-02 Trust test= 9.99D-01 RLast= 4.05D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48858 R2 -0.09901 0.29154 R3 -0.05936 -0.09900 0.48855 A1 -0.06681 -0.02621 -0.06680 0.19400 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20648 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06478479D-01 Quartic linear search produced a step of -0.00107. Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78980 0.00946 -0.00000 -0.00000 -0.00000 1.78980 R2 3.40247 -0.00995 -0.00000 -0.00000 -0.00000 3.40246 R3 1.78980 0.00946 -0.00000 0.00000 -0.00000 1.78980 A1 2.50978 -0.05030 -0.00000 0.00000 0.00000 2.50978 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.509184D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9471 -DE/DX = 0.0095 ! ! R2 R(1,3) 1.8005 -DE/DX = -0.01 ! ! R3 R(2,3) 0.9471 -DE/DX = 0.0095 ! ! A1 A(1,2,3) 143.8 -DE/DX = -0.0503 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00385891 RMS(Int)= 0.00177247 Iteration 2 RMS(Cart)= 0.00000938 RMS(Int)= 0.00177241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177241 Iteration 1 RMS(Cart)= 0.00037429 RMS(Int)= 0.00017012 Iteration 2 RMS(Cart)= 0.00003593 RMS(Int)= 0.00017733 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00017874 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.568404 0.000000 -0.018573 2 8 0 0.153348 -0.000000 0.592976 3 1 0 1.096134 -0.000000 0.670901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946001 0.000000 3 H 1.801682 0.946001 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3385.0738079 308.9623557 283.1213155 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2438487184 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.14D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001840 -0.000000 -0.004443 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4339953435 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019404429 -0.000000000 -0.024402439 2 8 -0.022938343 0.000000000 0.055378488 3 1 0.003533914 0.000000000 -0.030976050 ------------------------------------------------------------------- Cartesian Forces: Max 0.055378488 RMS 0.024803583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050699311 RMS 0.026660751 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 154 out of 201 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 R3 A1 R1 0.48858 R2 -0.09901 0.29154 R3 -0.05936 -0.09900 0.48855 A1 -0.06681 -0.02621 -0.06680 0.19400 ITU= 0 Eigenvalues --- 0.20643 0.547931000.000001000.00000 RFO step: Lambda=-3.24260360D-06 EMin= 2.06433572D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78768 0.00971 0.00000 0.00167 0.00167 1.78935 R2 3.40469 -0.00918 0.00000 0.00318 0.00318 3.40787 R3 1.78768 0.00971 0.00000 0.00167 0.00167 1.78935 A1 2.52113 -0.05070 0.00000 0.00000 0.00000 2.52113 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-1.616640D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.569147 0.000000 -0.018978 2 8 0 0.153280 -0.000000 0.593142 3 1 0 1.096946 -0.000000 0.671140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946885 0.000000 3 H 1.803366 0.946885 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3378.7564163 308.3856662 282.5928660 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2352178184 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.16D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000091 0.000000 0.000220 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4339969593 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.020153152 -0.000000000 -0.023785609 2 8 -0.022721655 0.000000000 0.054854943 3 1 0.002568503 0.000000000 -0.031069334 ------------------------------------------------------------------- Cartesian Forces: Max 0.054854943 RMS 0.024651220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050397016 RMS 0.026498666 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 154 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-06 DEPred=-1.62D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-03 DXNew= 8.4853D-01 1.1890D-02 Trust test= 9.99D-01 RLast= 3.96D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48824 R2 -0.09912 0.29198 R3 -0.05970 -0.09911 0.48821 A1 -0.06616 -0.02554 -0.06615 0.19320 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20633 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06331548D-01 Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78935 0.00931 -0.00000 -0.00000 -0.00000 1.78935 R2 3.40787 -0.00977 -0.00000 -0.00000 -0.00000 3.40787 R3 1.78935 0.00931 -0.00000 0.00000 -0.00000 1.78935 A1 2.52113 -0.05040 -0.00000 0.00000 0.00000 2.52113 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-4.494095D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9469 -DE/DX = 0.0093 ! ! R2 R(1,3) 1.8034 -DE/DX = -0.0098 ! ! R3 R(2,3) 0.9469 -DE/DX = 0.0093 ! ! A1 A(1,2,3) 144.45 -DE/DX = -0.0504 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00386767 RMS(Int)= 0.00174209 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00174203 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174203 Iteration 1 RMS(Cart)= 0.00036231 RMS(Int)= 0.00016146 Iteration 2 RMS(Cart)= 0.00003359 RMS(Int)= 0.00016810 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00016935 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00016948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.570374 0.000000 -0.017520 2 8 0 0.154670 -0.000000 0.589786 3 1 0 1.096783 -0.000000 0.673038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945785 0.000000 3 H 1.804517 0.945785 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3509.8366450 307.9923314 283.1459392 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2454322339 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.07D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001839 0.000000 -0.004440 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4333633051 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019236912 0.000000000 -0.024446748 2 8 -0.022920610 -0.000000000 0.055335694 3 1 0.003683698 0.000000000 -0.030888946 ------------------------------------------------------------------- Cartesian Forces: Max 0.055335694 RMS 0.024771831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050747996 RMS 0.026637920 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 155 out of 201 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 R3 A1 R1 0.48824 R2 -0.09912 0.29198 R3 -0.05970 -0.09911 0.48821 A1 -0.06616 -0.02554 -0.06615 0.19320 ITU= 0 Eigenvalues --- 0.20629 0.547931000.000001000.00000 RFO step: Lambda=-3.10590156D-06 EMin= 2.06289000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78727 0.00954 0.00000 0.00163 0.00163 1.78891 R2 3.41004 -0.00900 0.00000 0.00312 0.00312 3.41316 R3 1.78727 0.00954 0.00000 0.00163 0.00163 1.78891 A1 2.53247 -0.05075 0.00000 0.00000 0.00000 2.53247 Item Value Threshold Converged? Maximum Force 0.000643 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.001120 0.001200 YES Predicted change in Energy=-1.549030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.571103 0.000000 -0.017916 2 8 0 0.154604 -0.000000 0.589945 3 1 0 1.097578 -0.000000 0.673274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946649 0.000000 3 H 1.806167 0.946649 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3503.4293910 307.4300115 282.6289884 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2369885093 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.08D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000087 -0.000000 0.000211 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4333648532 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019973671 -0.000000000 -0.023846646 2 8 -0.022712247 0.000000000 0.054832243 3 1 0.002738576 -0.000000000 -0.030985597 ------------------------------------------------------------------- Cartesian Forces: Max 0.054832243 RMS 0.024625276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050456543 RMS 0.026481945 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 155 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-06 DEPred=-1.55D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-03 DXNew= 8.4853D-01 1.1640D-02 Trust test= 9.99D-01 RLast= 3.88D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48790 R2 -0.09922 0.29243 R3 -0.06004 -0.09921 0.48787 A1 -0.06550 -0.02485 -0.06549 0.19239 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20620 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06195713D-01 Quartic linear search produced a step of -0.00079. Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Iteration 1 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 1.78891 0.00915 -0.00000 0.00000 -0.00000 1.78891 R2 3.41316 -0.00959 -0.00000 -0.00000 -0.00000 3.41316 R3 1.78891 0.00915 -0.00000 -0.00000 -0.00000 1.78891 A1 2.53247 -0.05046 -0.00000 0.00000 0.00000 2.53247 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.647736D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9466 -DE/DX = 0.0091 ! ! R2 R(1,3) 1.8062 -DE/DX = -0.0096 ! ! R3 R(2,3) 0.9466 -DE/DX = 0.0091 ! ! A1 A(1,2,3) 145.1 -DE/DX = -0.0505 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00387629 RMS(Int)= 0.00171162 Iteration 2 RMS(Cart)= 0.00000926 RMS(Int)= 0.00171156 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171156 Iteration 1 RMS(Cart)= 0.00035045 RMS(Int)= 0.00015308 Iteration 2 RMS(Cart)= 0.00003135 RMS(Int)= 0.00015917 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00016029 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00016039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.572318 0.000000 -0.016455 2 8 0 0.155993 -0.000000 0.586592 3 1 0 1.097405 -0.000000 0.675167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945570 0.000000 3 H 1.807295 0.945569 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3641.7955303 307.0463973 283.1716786 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2470172666 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.00D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001838 0.000000 -0.004436 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4327330478 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019055212 0.000000000 -0.024472749 2 8 -0.022885791 -0.000000000 0.055251626 3 1 0.003830580 0.000000000 -0.030778877 ------------------------------------------------------------------- Cartesian Forces: Max 0.055251626 RMS 0.024721854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050757065 RMS 0.026595193 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 156 out of 201 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 R3 A1 R1 0.48790 R2 -0.09922 0.29243 R3 -0.06004 -0.09921 0.48787 A1 -0.06550 -0.02485 -0.06549 0.19239 ITU= 0 Eigenvalues --- 0.20616 0.547931000.000001000.00000 RFO step: Lambda=-2.97269988D-06 EMin= 2.06155445D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00109618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78687 0.00936 0.00000 0.00160 0.00160 1.78847 R2 3.41529 -0.00882 0.00000 0.00305 0.00305 3.41834 R3 1.78687 0.00936 0.00000 0.00160 0.00160 1.78846 A1 2.54382 -0.05076 0.00000 0.00000 0.00000 2.54382 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-1.483068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.573033 0.000000 -0.016841 2 8 0 0.155929 -0.000000 0.586745 3 1 0 1.098182 -0.000000 0.675399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946415 0.000000 3 H 1.808910 0.946415 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3635.2950245 306.4982633 282.6661700 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2387598530 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 4.01D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000084 0.000000 0.000203 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4327345300 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019779889 0.000000000 -0.023889195 2 8 -0.022685580 -0.000000000 0.054767877 3 1 0.002905691 -0.000000000 -0.030878682 ------------------------------------------------------------------- Cartesian Forces: Max 0.054767877 RMS 0.024580999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050476307 RMS 0.026445220 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 156 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-06 DEPred=-1.48D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-03 DXNew= 8.4853D-01 1.1392D-02 Trust test= 9.99D-01 RLast= 3.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48757 R2 -0.09933 0.29288 R3 -0.06037 -0.09931 0.48754 A1 -0.06483 -0.02414 -0.06482 0.19159 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20607 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.06070762D-01 Quartic linear search produced a step of -0.00068. Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Iteration 1 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 1.78847 0.00898 -0.00000 0.00000 -0.00000 1.78846 R2 3.41834 -0.00940 -0.00000 -0.00000 -0.00000 3.41834 R3 1.78846 0.00898 -0.00000 -0.00000 -0.00000 1.78846 A1 2.54382 -0.05048 -0.00000 0.00000 0.00000 2.54382 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.945529D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9464 -DE/DX = 0.009 ! ! R2 R(1,3) 1.8089 -DE/DX = -0.0094 ! ! R3 R(2,3) 0.9464 -DE/DX = 0.009 ! ! A1 A(1,2,3) 145.75 -DE/DX = -0.0505 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00388475 RMS(Int)= 0.00168104 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00168098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168098 Iteration 1 RMS(Cart)= 0.00033870 RMS(Int)= 0.00014496 Iteration 2 RMS(Cart)= 0.00002921 RMS(Int)= 0.00015055 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00015154 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.574237 0.000000 -0.015376 2 8 0 0.157317 -0.000000 0.583394 3 1 0 1.097999 -0.000000 0.677286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945356 0.000000 3 H 1.810015 0.945356 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3781.5127813 306.1242202 283.1984961 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2486029194 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.93D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001836 0.000000 -0.004433 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4321050238 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018859619 -0.000000000 -0.024480194 2 8 -0.022833795 0.000000000 0.055126066 3 1 0.003974176 -0.000000000 -0.030645871 ------------------------------------------------------------------- Cartesian Forces: Max 0.055126066 RMS 0.024653586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050726127 RMS 0.026532476 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 157 out of 201 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 R3 A1 R1 0.48757 R2 -0.09933 0.29288 R3 -0.06037 -0.09931 0.48754 A1 -0.06483 -0.02414 -0.06482 0.19159 ITU= 0 Eigenvalues --- 0.20603 0.547931000.000001000.00000 RFO step: Lambda=-2.84298037D-06 EMin= 2.06032693D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00107231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78646 0.00917 0.00000 0.00156 0.00156 1.78802 R2 3.42043 -0.00863 0.00000 0.00299 0.00299 3.42342 R3 1.78646 0.00917 0.00000 0.00156 0.00156 1.78802 A1 2.55516 -0.05073 0.00000 0.00000 0.00000 2.55516 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.001072 0.001200 YES Predicted change in Energy=-1.418755D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.574937 0.000000 -0.015753 2 8 0 0.157257 -0.000000 0.583541 3 1 0 1.098760 -0.000000 0.677515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.946182 0.000000 3 H 1.811596 0.946181 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3774.9154229 305.5900905 282.7043713 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2405309203 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.94D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000080 -0.000000 0.000194 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4321064416 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019572097 0.000000000 -0.023913005 2 8 -0.022641562 0.000000000 0.054661623 3 1 0.003069465 -0.000000000 -0.030748618 ------------------------------------------------------------------- Cartesian Forces: Max 0.054661623 RMS 0.024518318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050455910 RMS 0.026388393 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 157 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-06 DEPred=-1.42D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-03 DXNew= 8.4853D-01 1.1144D-02 Trust test= 9.99D-01 RLast= 3.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48724 R2 -0.09943 0.29333 R3 -0.06070 -0.09942 0.48722 A1 -0.06417 -0.02342 -0.06416 0.19078 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20596 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05956461D-01 Quartic linear search produced a step of -0.00058. Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 Iteration 1 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 1.78802 0.00880 -0.00000 0.00000 -0.00000 1.78802 R2 3.42342 -0.00920 -0.00000 -0.00000 -0.00000 3.42342 R3 1.78802 0.00880 -0.00000 -0.00000 -0.00000 1.78802 A1 2.55516 -0.05046 -0.00000 0.00000 0.00000 2.55516 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.365868D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9462 -DE/DX = 0.0088 ! ! R2 R(1,3) 1.8116 -DE/DX = -0.0092 ! ! R3 R(2,3) 0.9462 -DE/DX = 0.0088 ! ! A1 A(1,2,3) 146.4 -DE/DX = -0.0505 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00389308 RMS(Int)= 0.00165037 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00165031 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165031 Iteration 1 RMS(Cart)= 0.00032708 RMS(Int)= 0.00013712 Iteration 2 RMS(Cart)= 0.00002718 RMS(Int)= 0.00014223 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00014310 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576130 0.000000 -0.014285 2 8 0 0.158644 -0.000000 0.580192 3 1 0 1.098566 -0.000000 0.679396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945143 0.000000 3 H 1.812678 0.945143 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3929.6066955 305.2254725 283.2263506 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2501882482 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.85D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001835 0.000000 -0.004430 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4314796846 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018650435 -0.000000000 -0.024468852 2 8 -0.022764544 -0.000000000 0.054958828 3 1 0.004114109 0.000000000 -0.030489976 ------------------------------------------------------------------- Cartesian Forces: Max 0.054958828 RMS 0.024566973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050654828 RMS 0.026449688 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 158 out of 201 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 R3 A1 R1 0.48724 R2 -0.09943 0.29333 R3 -0.06070 -0.09942 0.48722 A1 -0.06417 -0.02342 -0.06416 0.19078 ITU= 0 Eigenvalues --- 0.20592 0.547931000.000001000.00000 RFO step: Lambda=-2.71672434D-06 EMin= 2.05920512D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00104852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78606 0.00898 0.00000 0.00152 0.00152 1.78759 R2 3.42546 -0.00844 0.00000 0.00292 0.00292 3.42839 R3 1.78606 0.00898 0.00000 0.00152 0.00152 1.78759 A1 2.56651 -0.05065 0.00000 0.00000 0.00000 2.56651 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.001406 0.001800 YES RMS Displacement 0.001049 0.001200 YES Predicted change in Energy=-1.356093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.576816 0.000000 -0.014652 2 8 0 0.158585 -0.000000 0.580333 3 1 0 1.099309 -0.000000 0.679622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945950 0.000000 3 H 1.814225 0.945949 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3922.9086537 304.7051673 282.7435495 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2423007342 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.87D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000077 -0.000000 0.000186 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4314810399 A.U. after 6 cycles NFock= 6 Conv=0.79D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019350604 0.000000000 -0.023917840 2 8 -0.022580116 0.000000000 0.054513293 3 1 0.003229512 -0.000000000 -0.030595454 ------------------------------------------------------------------- Cartesian Forces: Max 0.054513293 RMS 0.024437179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050394991 RMS 0.026311383 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 158 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-06 DEPred=-1.36D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-03 DXNew= 8.4853D-01 1.0897D-02 Trust test= 9.99D-01 RLast= 3.63D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48693 R2 -0.09953 0.29378 R3 -0.06102 -0.09952 0.48690 A1 -0.06350 -0.02267 -0.06349 0.18998 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20585 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05852599D-01 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 Iteration 1 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 1.78759 0.00862 -0.00000 0.00000 -0.00000 1.78759 R2 3.42839 -0.00899 -0.00000 -0.00000 -0.00000 3.42839 R3 1.78759 0.00862 -0.00000 -0.00000 -0.00000 1.78758 A1 2.56651 -0.05039 -0.00000 0.00000 0.00000 2.56651 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.889858D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.946 -DE/DX = 0.0086 ! ! R2 R(1,3) 1.8142 -DE/DX = -0.009 ! ! R3 R(2,3) 0.9459 -DE/DX = 0.0086 ! ! A1 A(1,2,3) 147.05 -DE/DX = -0.0504 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00390125 RMS(Int)= 0.00161961 Iteration 2 RMS(Cart)= 0.00000908 RMS(Int)= 0.00161955 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161955 Iteration 1 RMS(Cart)= 0.00031559 RMS(Int)= 0.00012954 Iteration 2 RMS(Cart)= 0.00002525 RMS(Int)= 0.00013421 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00013497 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00013503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.577998 0.000000 -0.013181 2 8 0 0.159971 -0.000000 0.576987 3 1 0 1.099106 -0.000000 0.681498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944932 0.000000 3 H 1.815284 0.944931 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4086.7583757 304.3498323 283.2551983 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2517722639 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.78D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001833 0.000000 -0.004426 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4308574816 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018427976 -0.000000000 -0.024438506 2 8 -0.022677975 -0.000000000 0.054749764 3 1 0.004249999 0.000000000 -0.030311258 ------------------------------------------------------------------- Cartesian Forces: Max 0.054749764 RMS 0.024461973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050542851 RMS 0.026346767 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 159 out of 201 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 R3 A1 R1 0.48693 R2 -0.09953 0.29378 R3 -0.06102 -0.09952 0.48690 A1 -0.06350 -0.02267 -0.06349 0.18998 ITU= 0 Eigenvalues --- 0.20582 0.547931000.000001000.00000 RFO step: Lambda=-2.59391093D-06 EMin= 2.05818692D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78566 0.00878 0.00000 0.00149 0.00149 1.78715 R2 3.43039 -0.00823 0.00000 0.00286 0.00286 3.43325 R3 1.78566 0.00878 0.00000 0.00149 0.00149 1.78715 A1 2.57785 -0.05054 0.00000 0.00000 0.00000 2.57785 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.001025 0.001200 YES Predicted change in Energy=-1.295083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.578669 0.000000 -0.013538 2 8 0 0.159916 -0.000000 0.577122 3 1 0 1.099832 -0.000000 0.681720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945720 0.000000 3 H 1.816796 0.945719 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4079.9555713 303.8431736 282.7836589 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2440682738 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000074 0.000000 0.000178 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4308587759 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019115726 0.000000000 -0.023903480 2 8 -0.022501179 -0.000000000 0.054322735 3 1 0.003385452 0.000000000 -0.030419255 ------------------------------------------------------------------- Cartesian Forces: Max 0.054322735 RMS 0.024337539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050293228 RMS 0.026214124 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 159 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-06 DEPred=-1.30D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-03 DXNew= 8.4853D-01 1.0650D-02 Trust test= 9.99D-01 RLast= 3.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48661 R2 -0.09963 0.29423 R3 -0.06133 -0.09962 0.48658 A1 -0.06283 -0.02191 -0.06282 0.18918 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20576 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05758918D-01 Quartic linear search produced a step of -0.00042. Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 Iteration 1 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 1.78715 0.00843 -0.00000 0.00000 -0.00000 1.78715 R2 3.43325 -0.00878 -0.00000 -0.00000 -0.00000 3.43325 R3 1.78715 0.00843 -0.00000 -0.00000 -0.00000 1.78715 A1 2.57785 -0.05029 -0.00000 0.00000 0.00000 2.57785 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.501060D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9457 -DE/DX = 0.0084 ! ! R2 R(1,3) 1.8168 -DE/DX = -0.0088 ! ! R3 R(2,3) 0.9457 -DE/DX = 0.0084 ! ! A1 A(1,2,3) 147.7 -DE/DX = -0.0503 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00390928 RMS(Int)= 0.00158876 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00158870 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158870 Iteration 1 RMS(Cart)= 0.00030423 RMS(Int)= 0.00012222 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00012648 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00012715 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00012720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.579840 0.000000 -0.012064 2 8 0 0.161301 -0.000000 0.573778 3 1 0 1.099618 -0.000000 0.683590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944722 0.000000 3 H 1.817832 0.944722 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4253.7195452 303.4969828 283.2849920 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2533539315 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.71D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001832 0.000000 -0.004423 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4302388652 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018192567 0.000000000 -0.024388956 2 8 -0.022574039 -0.000000000 0.054498759 3 1 0.004381472 -0.000000000 -0.030109803 ------------------------------------------------------------------- Cartesian Forces: Max 0.054498759 RMS 0.024338561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050389918 RMS 0.026223665 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 160 out of 201 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 R3 A1 R1 0.48661 R2 -0.09963 0.29423 R3 -0.06133 -0.09962 0.48658 A1 -0.06283 -0.02191 -0.06282 0.18918 ITU= 0 Eigenvalues --- 0.20573 0.547931000.000001000.00000 RFO step: Lambda=-2.47451930D-06 EMin= 2.05726978D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78527 0.00858 0.00000 0.00145 0.00145 1.78672 R2 3.43521 -0.00803 0.00000 0.00279 0.00279 3.43800 R3 1.78527 0.00858 0.00000 0.00145 0.00145 1.78672 A1 2.58920 -0.05039 0.00000 0.00000 0.00000 2.58920 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.001341 0.001800 YES RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-1.235722D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.580496 0.000000 -0.012412 2 8 0 0.161247 -0.000000 0.573907 3 1 0 1.100328 -0.000000 0.683808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945491 0.000000 3 H 1.819311 0.945490 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4246.8076258 303.0037943 282.8246504 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2458324698 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.72D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000071 0.000000 0.000171 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4302401001 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018867795 0.000000000 -0.023869721 2 8 -0.022404701 0.000000000 0.054089829 3 1 0.003536906 -0.000000000 -0.030220108 ------------------------------------------------------------------- Cartesian Forces: Max 0.054089829 RMS 0.024219373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050150337 RMS 0.026096568 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 160 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-06 DEPred=-1.24D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-03 DXNew= 8.4853D-01 1.0404D-02 Trust test= 9.99D-01 RLast= 3.47D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48631 R2 -0.09973 0.29468 R3 -0.06163 -0.09971 0.48628 A1 -0.06216 -0.02113 -0.06215 0.18838 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20568 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05675182D-01 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Iteration 1 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 1.78672 0.00824 -0.00000 0.00000 -0.00000 1.78672 R2 3.43800 -0.00856 -0.00000 -0.00000 -0.00000 3.43800 R3 1.78672 0.00824 -0.00000 -0.00000 -0.00000 1.78672 A1 2.58920 -0.05015 -0.00000 0.00000 0.00000 2.58920 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.185253D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9455 -DE/DX = 0.0082 ! ! R2 R(1,3) 1.8193 -DE/DX = -0.0086 ! ! R3 R(2,3) 0.9455 -DE/DX = 0.0082 ! ! A1 A(1,2,3) 148.35 -DE/DX = -0.0502 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00391715 RMS(Int)= 0.00155782 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00155776 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155776 Iteration 1 RMS(Cart)= 0.00029301 RMS(Int)= 0.00011517 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00011904 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00011962 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.581656 0.000000 -0.010935 2 8 0 0.162631 -0.000000 0.570566 3 1 0 1.100104 -0.000000 0.685673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944514 0.000000 3 H 1.820324 0.944513 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4431.3215225 302.6666128 283.3156816 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2549321712 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.64D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001831 0.000000 -0.004420 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4296242844 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017944547 -0.000000000 -0.024320017 2 8 -0.022452702 0.000000000 0.054205734 3 1 0.004508155 0.000000000 -0.029885717 ------------------------------------------------------------------- Cartesian Forces: Max 0.054205734 RMS 0.024196728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050195793 RMS 0.026080354 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 161 out of 201 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 R3 A1 R1 0.48631 R2 -0.09973 0.29468 R3 -0.06163 -0.09971 0.48628 A1 -0.06216 -0.02113 -0.06215 0.18838 ITU= 0 Eigenvalues --- 0.20565 0.547931000.000001000.00000 RFO step: Lambda=-2.35852725D-06 EMin= 2.05645132D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78487 0.00837 0.00000 0.00142 0.00142 1.78629 R2 3.43991 -0.00782 0.00000 0.00273 0.00273 3.44264 R3 1.78487 0.00837 0.00000 0.00142 0.00142 1.78629 A1 2.60054 -0.05020 0.00000 0.00000 0.00000 2.60054 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-1.178007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.582298 0.000000 -0.011273 2 8 0 0.162580 -0.000000 0.570689 3 1 0 1.100797 -0.000000 0.685887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945264 0.000000 3 H 1.821769 0.945263 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4424.2958384 302.1867196 282.8664719 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2475922082 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.65D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000068 -0.000000 0.000163 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4296254616 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018607153 -0.000000000 -0.023816375 2 8 -0.022290651 0.000000000 0.053814495 3 1 0.003683498 -0.000000000 -0.029998120 ------------------------------------------------------------------- Cartesian Forces: Max 0.053814495 RMS 0.024082668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049966076 RMS 0.025958686 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 161 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-06 DEPred=-1.18D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-03 DXNew= 8.4853D-01 1.0160D-02 Trust test= 9.99D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48601 R2 -0.09982 0.29514 R3 -0.06193 -0.09981 0.48598 A1 -0.06149 -0.02033 -0.06148 0.18758 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20560 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05601141D-01 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Iteration 1 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 1.78629 0.00804 -0.00000 0.00000 -0.00000 1.78629 R2 3.44264 -0.00834 -0.00000 -0.00000 -0.00000 3.44264 R3 1.78629 0.00804 -0.00000 -0.00000 -0.00000 1.78629 A1 2.60054 -0.04997 -0.00000 0.00000 0.00000 2.60054 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.301983D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9453 -DE/DX = 0.008 ! ! R2 R(1,3) 1.8218 -DE/DX = -0.0083 ! ! R3 R(2,3) 0.9453 -DE/DX = 0.008 ! ! A1 A(1,2,3) 149.0 -DE/DX = -0.05 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00392487 RMS(Int)= 0.00152680 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00152673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152673 Iteration 1 RMS(Cart)= 0.00028193 RMS(Int)= 0.00010837 Iteration 2 RMS(Cart)= 0.00002001 RMS(Int)= 0.00011188 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00011239 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.583447 0.000000 -0.009793 2 8 0 0.163963 -0.000000 0.567350 3 1 0 1.100563 -0.000000 0.687746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944307 0.000000 3 H 1.822760 0.944307 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4620.4855543 301.8584158 283.3472139 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2565058586 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.57D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001830 0.000000 -0.004417 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4290141871 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017684264 0.000000000 -0.024231524 2 8 -0.022313944 -0.000000000 0.053870651 3 1 0.004629680 0.000000000 -0.029639127 ------------------------------------------------------------------- Cartesian Forces: Max 0.053870651 RMS 0.024036479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049960279 RMS 0.025916824 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 162 out of 201 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 R3 A1 R1 0.48601 R2 -0.09982 0.29514 R3 -0.06193 -0.09981 0.48598 A1 -0.06149 -0.02033 -0.06148 0.18758 ITU= 0 Eigenvalues --- 0.20557 0.547931000.000001000.00000 RFO step: Lambda=-2.24591141D-06 EMin= 2.05572907D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78448 0.00815 0.00000 0.00138 0.00138 1.78586 R2 3.44452 -0.00760 0.00000 0.00267 0.00267 3.44718 R3 1.78448 0.00815 0.00000 0.00138 0.00138 1.78586 A1 2.61189 -0.04996 0.00000 0.00000 0.00000 2.61189 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000954 0.001200 YES Predicted change in Energy=-1.121935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.584075 0.000000 -0.010122 2 8 0 0.163914 -0.000000 0.567468 3 1 0 1.101239 -0.000000 0.687957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.945038 0.000000 3 H 1.824170 0.945037 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4613.3411302 301.3916446 282.9090683 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2493463298 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.58D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000065 -0.000000 0.000156 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4290153082 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018334154 0.000000000 -0.023743272 2 8 -0.022159011 -0.000000000 0.053496691 3 1 0.003824857 -0.000000000 -0.029753419 ------------------------------------------------------------------- Cartesian Forces: Max 0.053496691 RMS 0.023927430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049740244 RMS 0.025800465 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 162 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.12D-06 DEPred=-1.12D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-03 DXNew= 8.4853D-01 9.9158D-03 Trust test= 9.99D-01 RLast= 3.31D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48571 R2 -0.09992 0.29559 R3 -0.06223 -0.09990 0.48569 A1 -0.06082 -0.01951 -0.06081 0.18679 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20554 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05536543D-01 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Iteration 1 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 1.78586 0.00783 -0.00000 0.00000 -0.00000 1.78586 R2 3.44718 -0.00812 -0.00000 -0.00000 -0.00000 3.44718 R3 1.78586 0.00783 -0.00000 -0.00000 -0.00000 1.78586 A1 2.61189 -0.04974 -0.00000 0.00000 0.00000 2.61189 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-7.254253D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.945 -DE/DX = 0.0078 ! ! R2 R(1,3) 1.8242 -DE/DX = -0.0081 ! ! R3 R(2,3) 0.945 -DE/DX = 0.0078 ! ! A1 A(1,2,3) 149.65 -DE/DX = -0.0497 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00393244 RMS(Int)= 0.00149568 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00149562 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149562 Iteration 1 RMS(Cart)= 0.00027100 RMS(Int)= 0.00010183 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00010501 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00010545 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585213 0.000000 -0.008639 2 8 0 0.165296 -0.000000 0.564131 3 1 0 1.100995 -0.000000 0.689811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944103 0.000000 3 H 1.825138 0.944102 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4822.2347497 301.0720908 283.3795327 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2580738252 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.50D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001828 0.000000 -0.004414 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4284090189 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017412079 0.000000000 -0.024123328 2 8 -0.022157764 -0.000000000 0.053493508 3 1 0.004745685 0.000000000 -0.029370180 ------------------------------------------------------------------- Cartesian Forces: Max 0.053493508 RMS 0.023857834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049683225 RMS 0.025733083 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 163 out of 201 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 R3 A1 R1 0.48571 R2 -0.09992 0.29559 R3 -0.06223 -0.09990 0.48569 A1 -0.06082 -0.01951 -0.06081 0.18679 ITU= 0 Eigenvalues --- 0.20551 0.547931000.000001000.00000 RFO step: Lambda=-2.13664707D-06 EMin= 2.05510052D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78410 0.00793 0.00000 0.00135 0.00135 1.78544 R2 3.44901 -0.00738 0.00000 0.00260 0.00260 3.45161 R3 1.78409 0.00793 0.00000 0.00135 0.00135 1.78544 A1 2.62323 -0.04968 0.00000 0.00000 0.00000 2.62323 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.001246 0.001800 YES RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-1.067499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585826 0.000000 -0.008959 2 8 0 0.165250 -0.000000 0.564244 3 1 0 1.101655 -0.000000 0.690018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944815 0.000000 3 H 1.826515 0.944814 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4814.9662537 300.6182696 282.9523814 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2510936312 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.51D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000062 -0.000000 0.000149 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4284100856 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.018049164 0.000000000 -0.023650259 2 8 -0.022009778 -0.000000000 0.053136412 3 1 0.003960615 -0.000000000 -0.029486153 ------------------------------------------------------------------- Cartesian Forces: Max 0.053136412 RMS 0.023753679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049472685 RMS 0.025621912 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 163 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.07D-06 DEPred=-1.07D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-03 DXNew= 8.4853D-01 9.6731D-03 Trust test= 9.99D-01 RLast= 3.22D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48543 R2 -0.10001 0.29604 R3 -0.06251 -0.09999 0.48540 A1 -0.06015 -0.01868 -0.06014 0.18600 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20548 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05481128D-01 Quartic linear search produced a step of -0.00023. Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Iteration 1 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 1.78544 0.00762 -0.00000 0.00000 -0.00000 1.78544 R2 3.45161 -0.00789 -0.00000 -0.00000 -0.00000 3.45161 R3 1.78544 0.00762 -0.00000 -0.00000 -0.00000 1.78544 A1 2.62323 -0.04947 -0.00000 0.00000 0.00000 2.62323 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.620263D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9448 -DE/DX = 0.0076 ! ! R2 R(1,3) 1.8265 -DE/DX = -0.0079 ! ! R3 R(2,3) 0.9448 -DE/DX = 0.0076 ! ! A1 A(1,2,3) 150.3 -DE/DX = -0.0495 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00393986 RMS(Int)= 0.00146449 Iteration 2 RMS(Cart)= 0.00000877 RMS(Int)= 0.00146442 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146442 Iteration 1 RMS(Cart)= 0.00026023 RMS(Int)= 0.00009554 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00009841 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00009879 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.586953 0.000000 -0.007472 2 8 0 0.166631 -0.000000 0.560909 3 1 0 1.101401 -0.000000 0.691866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943899 0.000000 3 H 1.827461 0.943899 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5037.7079031 300.3073412 283.4125788 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2596348591 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.43D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001827 0.000000 -0.004411 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4278092236 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017128365 -0.000000000 -0.023995298 2 8 -0.021984174 0.000000000 0.053074343 3 1 0.004855810 -0.000000000 -0.029079045 ------------------------------------------------------------------- Cartesian Forces: Max 0.053074343 RMS 0.023660832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049364524 RMS 0.025529157 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 164 out of 201 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 R3 A1 R1 0.48543 R2 -0.10001 0.29604 R3 -0.06251 -0.09999 0.48540 A1 -0.06015 -0.01868 -0.06014 0.18600 ITU= 0 Eigenvalues --- 0.20546 0.547931000.000001000.00000 RFO step: Lambda=-2.03070803D-06 EMin= 2.05456308D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78371 0.00771 0.00000 0.00131 0.00131 1.78502 R2 3.45340 -0.00716 0.00000 0.00254 0.00254 3.45594 R3 1.78371 0.00771 0.00000 0.00131 0.00131 1.78502 A1 2.63457 -0.04936 0.00000 0.00000 0.00000 2.63457 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-1.014692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.587551 0.000000 -0.007783 2 8 0 0.166587 -0.000000 0.561016 3 1 0 1.102044 -0.000000 0.692070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944593 0.000000 3 H 1.828804 0.944592 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5030.3096118 299.8662994 282.9963501 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2528328652 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.44D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000059 -0.000000 0.000142 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4278102376 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017752560 -0.000000000 -0.023537203 2 8 -0.021842968 -0.000000000 0.052733694 3 1 0.004090409 0.000000000 -0.029196491 ------------------------------------------------------------------- Cartesian Forces: Max 0.052733694 RMS 0.023561451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049163288 RMS 0.025423052 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 164 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-06 DEPred=-1.01D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-03 DXNew= 8.4853D-01 9.4315D-03 Trust test= 9.99D-01 RLast= 3.14D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48515 R2 -0.10010 0.29649 R3 -0.06279 -0.10008 0.48512 A1 -0.05948 -0.01783 -0.05947 0.18522 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20543 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05434633D-01 Quartic linear search produced a step of -0.00021. Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 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 1.78502 0.00741 -0.00000 -0.00000 -0.00000 1.78502 R2 3.45594 -0.00765 -0.00000 -0.00000 -0.00000 3.45594 R3 1.78502 0.00741 -0.00000 0.00000 -0.00000 1.78502 A1 2.63457 -0.04916 -0.00000 0.00000 0.00000 2.63457 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.324661D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9446 -DE/DX = 0.0074 ! ! R2 R(1,3) 1.8288 -DE/DX = -0.0077 ! ! R3 R(2,3) 0.9446 -DE/DX = 0.0074 ! ! A1 A(1,2,3) 150.95 -DE/DX = -0.0492 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00394712 RMS(Int)= 0.00143321 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00143315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143315 Iteration 1 RMS(Cart)= 0.00024962 RMS(Int)= 0.00008951 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00009208 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00009241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.588668 0.000000 -0.006293 2 8 0 0.167967 -0.000000 0.557684 3 1 0 1.101780 -0.000000 0.693912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943698 0.000000 3 H 1.829727 0.943698 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5268.1720218 299.5638798 283.4462838 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2611875874 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.36D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001826 0.000000 -0.004408 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4272152508 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016833518 0.000000000 -0.023847319 2 8 -0.021793208 -0.000000000 0.052613239 3 1 0.004959690 -0.000000000 -0.028765920 ------------------------------------------------------------------- Cartesian Forces: Max 0.052613239 RMS 0.023445529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049004119 RMS 0.025305096 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 165 out of 201 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 R3 A1 R1 0.48515 R2 -0.10010 0.29649 R3 -0.06279 -0.10008 0.48512 A1 -0.05948 -0.01783 -0.05947 0.18522 ITU= 0 Eigenvalues --- 0.20541 0.547931000.000001000.00000 RFO step: Lambda=-1.92801143D-06 EMin= 2.05411414D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78333 0.00748 0.00000 0.00128 0.00128 1.78461 R2 3.45768 -0.00694 0.00000 0.00248 0.00248 3.46016 R3 1.78333 0.00748 0.00000 0.00128 0.00128 1.78461 A1 2.64592 -0.04900 0.00000 0.00000 0.00000 2.64592 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.001183 0.001800 YES RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-9.555228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.589252 0.000000 -0.006595 2 8 0 0.167924 -0.000000 0.557786 3 1 0 1.102406 -0.000000 0.694112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944374 0.000000 3 H 1.831037 0.944373 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5260.6412038 299.1354502 283.0409156 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2545628300 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.37D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000056 -0.000000 0.000135 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4272162057 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017444723 0.000000000 -0.023403995 2 8 -0.021658616 -0.000000000 0.052288621 3 1 0.004213893 0.000000000 -0.028884627 ------------------------------------------------------------------- Cartesian Forces: Max 0.052288621 RMS 0.023350802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048811989 RMS 0.025203934 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 165 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.55D-07 DEPred=-9.56D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.06D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48488 R2 -0.10019 0.29693 R3 -0.06306 -0.10017 0.48485 A1 -0.05881 -0.01698 -0.05880 0.18445 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20540 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05396782D-01 Quartic linear search produced a step of -0.00431. Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78461 0.00719 -0.00001 -0.00000 -0.00001 1.78460 R2 3.46016 -0.00742 -0.00001 0.00000 -0.00001 3.46015 R3 1.78461 0.00719 -0.00001 0.00000 -0.00001 1.78460 A1 2.64592 -0.04881 -0.00000 0.00000 0.00000 2.64592 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-5.456766D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9444 -DE/DX = 0.0072 ! ! R2 R(1,3) 1.831 -DE/DX = -0.0074 ! ! R3 R(2,3) 0.9444 -DE/DX = 0.0072 ! ! A1 A(1,2,3) 151.6 -DE/DX = -0.0488 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00395423 RMS(Int)= 0.00140186 Iteration 2 RMS(Cart)= 0.00000864 RMS(Int)= 0.00140179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140179 Iteration 1 RMS(Cart)= 0.00023917 RMS(Int)= 0.00008371 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00008602 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00008630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.590355 0.000000 -0.005101 2 8 0 0.169304 -0.000000 0.554456 3 1 0 1.102130 -0.000000 0.695949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943496 0.000000 3 H 1.831932 0.943496 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5515.0881754 298.8431782 283.4822735 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2627583677 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.29D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001825 0.000000 -0.004405 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4266275125 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016525359 0.000000000 -0.023681132 2 8 -0.021585456 0.000000000 0.052111627 3 1 0.005060097 -0.000000000 -0.028430495 ------------------------------------------------------------------- Cartesian Forces: Max 0.052111627 RMS 0.023212388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048602642 RMS 0.025061311 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 166 out of 201 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 R3 A1 R1 0.48488 R2 -0.10019 0.29693 R3 -0.06306 -0.10017 0.48485 A1 -0.05881 -0.01698 -0.05880 0.18445 ITU= 0 Eigenvalues --- 0.20538 0.547931000.000001000.00000 RFO step: Lambda=-1.84424116D-06 EMin= 2.05375081D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00086505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78295 0.00725 0.00000 0.00125 0.00125 1.78420 R2 3.46185 -0.00671 0.00000 0.00242 0.00242 3.46427 R3 1.78295 0.00725 0.00000 0.00125 0.00125 1.78420 A1 2.65726 -0.04860 0.00000 0.00000 0.00000 2.65726 Item Value Threshold Converged? Maximum Force 0.000497 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-9.150841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.590927 0.000000 -0.005395 2 8 0 0.169264 -0.000000 0.554553 3 1 0 1.102742 -0.000000 0.696145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.944157 0.000000 3 H 1.833214 0.944156 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5507.3817419 298.4254185 283.0859958 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2562819450 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.30D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000053 -0.000000 0.000129 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4266284269 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017126076 0.000000000 -0.023250522 2 8 -0.021456764 0.000000000 0.051801299 3 1 0.004330688 -0.000000000 -0.028550777 ------------------------------------------------------------------- Cartesian Forces: Max 0.051801299 RMS 0.023121799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048418637 RMS 0.024964549 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 166 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.14D-07 DEPred=-9.15D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.00D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48461 R2 -0.10027 0.29738 R3 -0.06333 -0.10025 0.48459 A1 -0.05814 -0.01609 -0.05813 0.18368 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20537 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05369320D-01 Quartic linear search produced a step of -0.00377. Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78420 0.00697 -0.00000 -0.00000 -0.00000 1.78419 R2 3.46427 -0.00718 -0.00001 0.00000 -0.00001 3.46426 R3 1.78420 0.00697 -0.00000 0.00000 -0.00000 1.78419 A1 2.65726 -0.04842 -0.00000 0.00000 0.00000 2.65726 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.316614D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9442 -DE/DX = 0.007 ! ! R2 R(1,3) 1.8332 -DE/DX = -0.0072 ! ! R3 R(2,3) 0.9442 -DE/DX = 0.007 ! ! A1 A(1,2,3) 152.25 -DE/DX = -0.0484 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00396118 RMS(Int)= 0.00137043 Iteration 2 RMS(Cart)= 0.00000857 RMS(Int)= 0.00137036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137036 Iteration 1 RMS(Cart)= 0.00022889 RMS(Int)= 0.00007816 Iteration 2 RMS(Cart)= 0.00001306 RMS(Int)= 0.00008023 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00008047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.592020 0.000000 -0.003898 2 8 0 0.170642 -0.000000 0.551225 3 1 0 1.102456 -0.000000 0.697976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943300 0.000000 3 H 1.834088 0.943299 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5779.9770268 298.1411549 283.5168674 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2642868221 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.22D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001824 0.000000 -0.004402 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4260464707 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016209771 -0.000000000 -0.023492726 2 8 -0.021359805 0.000000000 0.051566819 3 1 0.005150035 0.000000000 -0.028074094 ------------------------------------------------------------------- Cartesian Forces: Max 0.051566819 RMS 0.022960644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048158712 RMS 0.024797133 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 167 out of 201 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 R3 A1 R1 0.48461 R2 -0.10027 0.29738 R3 -0.06333 -0.10025 0.48459 A1 -0.05814 -0.01609 -0.05813 0.18368 ITU= 0 Eigenvalues --- 0.20535 0.547931000.000001000.00000 RFO step: Lambda=-1.74540127D-06 EMin= 2.05349084D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78258 0.00701 0.00000 0.00121 0.00121 1.78379 R2 3.46592 -0.00647 0.00000 0.00236 0.00236 3.46828 R3 1.78258 0.00701 0.00000 0.00121 0.00121 1.78379 A1 2.66861 -0.04816 0.00000 0.00000 0.00000 2.66861 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000842 0.001200 YES Predicted change in Energy=-8.668956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.592577 0.000000 -0.004183 2 8 0 0.170604 -0.000000 0.551318 3 1 0 1.103052 -0.000000 0.698169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943942 0.000000 3 H 1.835335 0.943941 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5772.1242117 297.7359441 283.1315397 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2579891468 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.23D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000051 -0.000000 0.000122 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4260473369 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016797002 -0.000000000 -0.023076730 2 8 -0.021237487 -0.000000000 0.051271904 3 1 0.004440485 0.000000000 -0.028195174 ------------------------------------------------------------------- Cartesian Forces: Max 0.051271904 RMS 0.022874536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047983542 RMS 0.024705137 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 167 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.66D-07 DEPred=-8.67D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.92D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48436 R2 -0.10035 0.29783 R3 -0.06358 -0.10034 0.48433 A1 -0.05747 -0.01520 -0.05746 0.18292 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20535 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05347592D-01 Quartic linear search produced a step of -0.00331. Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78379 0.00674 -0.00000 -0.00000 -0.00000 1.78379 R2 3.46828 -0.00693 -0.00001 0.00000 -0.00001 3.46827 R3 1.78379 0.00674 -0.00000 0.00000 -0.00000 1.78379 A1 2.66861 -0.04798 -0.00000 0.00000 0.00000 2.66861 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-3.393662D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9439 -DE/DX = 0.0067 ! ! R2 R(1,3) 1.8353 -DE/DX = -0.0069 ! ! R3 R(2,3) 0.9439 -DE/DX = 0.0067 ! ! A1 A(1,2,3) 152.9 -DE/DX = -0.048 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00396797 RMS(Int)= 0.00133892 Iteration 2 RMS(Cart)= 0.00000851 RMS(Int)= 0.00133885 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133885 Iteration 1 RMS(Cart)= 0.00021879 RMS(Int)= 0.00007285 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00007469 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00007490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.593659 0.000000 -0.002683 2 8 0 0.171981 -0.000000 0.547992 3 1 0 1.102757 -0.000000 0.699995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943106 0.000000 3 H 1.836187 0.943106 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6064.6666993 297.4596108 283.5519617 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2658037069 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.15D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001822 0.000000 -0.004400 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4254725473 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015884200 -0.000000000 -0.023284201 2 8 -0.021116993 0.000000000 0.050980597 3 1 0.005232793 -0.000000000 -0.027696396 ------------------------------------------------------------------- Cartesian Forces: Max 0.050980597 RMS 0.022690877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047673196 RMS 0.024513089 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 168 out of 201 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 R3 A1 R1 0.48436 R2 -0.10035 0.29783 R3 -0.06358 -0.10034 0.48433 A1 -0.05747 -0.01520 -0.05746 0.18292 ITU= 0 Eigenvalues --- 0.20533 0.547931000.000001000.00000 RFO step: Lambda=-1.65024017D-06 EMin= 2.05328755D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00081838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78221 0.00678 0.00000 0.00118 0.00118 1.78339 R2 3.46989 -0.00624 0.00000 0.00229 0.00229 3.47219 R3 1.78221 0.00678 0.00000 0.00118 0.00118 1.78339 A1 2.67995 -0.04767 0.00000 0.00000 0.00000 2.67995 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-8.203583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.594202 0.000000 -0.002960 2 8 0 0.171945 -0.000000 0.548080 3 1 0 1.103336 -0.000000 0.700183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943729 0.000000 3 H 1.837401 0.943729 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6056.6592974 297.0667375 283.1774628 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2596828254 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.16D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000048 -0.000000 0.000116 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4254733670 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016457940 -0.000000000 -0.022882551 2 8 -0.021000865 0.000000000 0.050700634 3 1 0.004542924 0.000000000 -0.027818083 ------------------------------------------------------------------- Cartesian Forces: Max 0.050700634 RMS 0.022609117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047506630 RMS 0.024425721 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 168 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.20D-07 DEPred=-8.20D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.83D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48410 R2 -0.10044 0.29827 R3 -0.06384 -0.10042 0.48408 A1 -0.05680 -0.01429 -0.05679 0.18217 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20533 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05333639D-01 Quartic linear search produced a step of -0.00290. Iteration 1 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78339 0.00651 -0.00000 -0.00000 -0.00000 1.78339 R2 3.47219 -0.00669 -0.00001 -0.00000 -0.00001 3.47218 R3 1.78339 0.00651 -0.00000 0.00000 -0.00000 1.78339 A1 2.67995 -0.04751 -0.00000 0.00000 0.00000 2.67995 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.649907D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9437 -DE/DX = 0.0065 ! ! R2 R(1,3) 1.8374 -DE/DX = -0.0067 ! ! R3 R(2,3) 0.9437 -DE/DX = 0.0065 ! ! A1 A(1,2,3) 153.55 -DE/DX = -0.0475 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00397461 RMS(Int)= 0.00130734 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00130727 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130727 Iteration 1 RMS(Cart)= 0.00020887 RMS(Int)= 0.00006777 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00006941 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00006959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.595274 0.000000 -0.001457 2 8 0 0.173322 -0.000000 0.544756 3 1 0 1.103031 -0.000000 0.702004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.942914 0.000000 3 H 1.838232 0.942914 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6371.1769432 296.7982610 283.5874728 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2673074325 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.08D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001821 0.000000 -0.004397 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4249061696 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015549090 -0.000000000 -0.023055514 2 8 -0.020857118 0.000000000 0.050353200 3 1 0.005308028 0.000000000 -0.027297686 ------------------------------------------------------------------- Cartesian Forces: Max 0.050353200 RMS 0.022403209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047146220 RMS 0.024209305 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 169 out of 201 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 R3 A1 R1 0.48410 R2 -0.10044 0.29827 R3 -0.06384 -0.10042 0.48408 A1 -0.05680 -0.01429 -0.05679 0.18217 ITU= 0 Eigenvalues --- 0.20532 0.547931000.000001000.00000 RFO step: Lambda=-1.55857261D-06 EMin= 2.05316135D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78185 0.00654 0.00000 0.00114 0.00114 1.78299 R2 3.47376 -0.00601 0.00000 0.00223 0.00223 3.47599 R3 1.78185 0.00654 0.00000 0.00114 0.00114 1.78299 A1 2.69130 -0.04715 0.00000 0.00000 0.00000 2.69130 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-7.754034D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.595802 0.000000 -0.001724 2 8 0 0.173287 -0.000000 0.544839 3 1 0 1.103594 -0.000000 0.702188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943519 0.000000 3 H 1.839412 0.943519 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6363.0063850 296.4175327 283.2236957 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2613616246 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000046 -0.000000 0.000110 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4249069444 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016109316 -0.000000000 -0.022667957 2 8 -0.020747002 0.000000000 0.050087741 3 1 0.004637686 -0.000000000 -0.027419784 ------------------------------------------------------------------- Cartesian Forces: Max 0.050087741 RMS 0.022325668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046988033 RMS 0.024126430 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 169 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.75D-07 DEPred=-7.75D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.76D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48386 R2 -0.10051 0.29870 R3 -0.06408 -0.10050 0.48383 A1 -0.05613 -0.01336 -0.05612 0.18144 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20533 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05327124D-01 Quartic linear search produced a step of -0.00253. Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78299 0.00628 -0.00000 -0.00000 -0.00000 1.78299 R2 3.47599 -0.00644 -0.00001 -0.00000 -0.00001 3.47598 R3 1.78299 0.00628 -0.00000 0.00000 -0.00000 1.78299 A1 2.69130 -0.04699 -0.00000 0.00000 0.00000 2.69130 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.054471D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9435 -DE/DX = 0.0063 ! ! R2 R(1,3) 1.8394 -DE/DX = -0.0064 ! ! R3 R(2,3) 0.9435 -DE/DX = 0.0063 ! ! A1 A(1,2,3) 154.2 -DE/DX = -0.047 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00398109 RMS(Int)= 0.00127569 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00127562 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127562 Iteration 1 RMS(Cart)= 0.00019913 RMS(Int)= 0.00006293 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00006438 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00006453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.596864 0.000000 -0.000218 2 8 0 0.174663 -0.000000 0.541517 3 1 0 1.103280 -0.000000 0.704004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.942725 0.000000 3 H 1.840222 0.942725 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6701.7919715 296.1568350 283.6233237 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2687965257 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.02D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001820 0.000000 -0.004394 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4243477605 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015204879 -0.000000000 -0.022806649 2 8 -0.020580300 0.000000000 0.049684916 3 1 0.005375421 0.000000000 -0.026878267 ------------------------------------------------------------------- Cartesian Forces: Max 0.049684916 RMS 0.022097782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046577965 RMS 0.023885927 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 170 out of 201 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 R3 A1 R1 0.48386 R2 -0.10051 0.29870 R3 -0.06408 -0.10050 0.48383 A1 -0.05613 -0.01336 -0.05612 0.18144 ITU= 0 Eigenvalues --- 0.20531 0.547931000.000001000.00000 RFO step: Lambda=-1.47031730D-06 EMin= 2.05310889D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78149 0.00630 0.00000 0.00111 0.00111 1.78260 R2 3.47752 -0.00577 0.00000 0.00217 0.00217 3.47968 R3 1.78149 0.00630 0.00000 0.00111 0.00111 1.78260 A1 2.70264 -0.04658 0.00000 0.00000 0.00000 2.70264 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000317 0.000300 NO Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-7.320122D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.597377 0.000000 -0.000477 2 8 0 0.174630 -0.000000 0.541596 3 1 0 1.103826 -0.000000 0.704184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943313 0.000000 3 H 1.841368 0.943313 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6693.4489989 295.7880636 283.2701624 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2630240877 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 3.02D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000043 -0.000000 0.000104 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4243484920 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015751570 0.000000000 -0.022432936 2 8 -0.020476021 -0.000000000 0.049433519 3 1 0.004724451 0.000000000 -0.027000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.049433519 RMS 0.022024332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.046427930 RMS 0.023807412 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 170 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.31D-07 DEPred=-7.32D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.68D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48362 R2 -0.10059 0.29914 R3 -0.06432 -0.10058 0.48359 A1 -0.05546 -0.01242 -0.05545 0.18071 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20533 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05327688D-01 Quartic linear search produced a step of -0.00221. Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78260 0.00605 -0.00000 -0.00000 -0.00000 1.78260 R2 3.47968 -0.00620 -0.00000 -0.00000 -0.00000 3.47968 R3 1.78260 0.00605 -0.00000 0.00000 -0.00000 1.78260 A1 2.70264 -0.04643 -0.00000 0.00000 0.00000 2.70264 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.580999D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9433 -DE/DX = 0.006 ! ! R2 R(1,3) 1.8414 -DE/DX = -0.0062 ! ! R3 R(2,3) 0.9433 -DE/DX = 0.006 ! ! A1 A(1,2,3) 154.85 -DE/DX = -0.0464 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00398742 RMS(Int)= 0.00124398 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00124390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124390 Iteration 1 RMS(Cart)= 0.00018958 RMS(Int)= 0.00005831 Iteration 2 RMS(Cart)= 0.00000889 RMS(Int)= 0.00005959 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.598429 0.000000 0.001032 2 8 0 0.176006 -0.000000 0.538276 3 1 0 1.103502 -0.000000 0.705995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.942539 0.000000 3 H 1.842156 0.942539 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7059.1029074 295.5350677 283.6594354 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2702694895 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.95D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001819 -0.000000 -0.004391 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4237977382 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014852018 -0.000000000 -0.022537615 2 8 -0.020286680 0.000000000 0.048976079 3 1 0.005434662 0.000000000 -0.026438464 ------------------------------------------------------------------- Cartesian Forces: Max 0.048976079 RMS 0.021774757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045968661 RMS 0.023543125 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 171 out of 201 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 R3 A1 R1 0.48362 R2 -0.10059 0.29914 R3 -0.06432 -0.10058 0.48359 A1 -0.05546 -0.01242 -0.05545 0.18071 ITU= 0 Eigenvalues --- 0.20531 0.547931000.000001000.00000 RFO step: Lambda=-1.38539369D-06 EMin= 2.05312659D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78114 0.00606 0.00000 0.00108 0.00108 1.78222 R2 3.48117 -0.00554 0.00000 0.00210 0.00210 3.48328 R3 1.78114 0.00606 0.00000 0.00108 0.00108 1.78222 A1 2.71399 -0.04597 0.00000 0.00000 0.00000 2.71399 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000308 0.000300 NO Maximum Displacement 0.001001 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-6.901638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.598928 0.000000 0.000782 2 8 0 0.175975 -0.000000 0.538351 3 1 0 1.104032 -0.000000 0.706171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.943108 0.000000 3 H 1.843270 0.943109 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7050.5775012 295.1780696 283.3167856 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2646687365 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.96D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= -0.000041 -0.000000 0.000098 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4237984279 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015385150 0.000000000 -0.022177498 2 8 -0.020188060 -0.000000000 0.048738306 3 1 0.004802910 0.000000000 -0.026560808 ------------------------------------------------------------------- Cartesian Forces: Max 0.048738306 RMS 0.021705271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045826552 RMS 0.023468838 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 171 out of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.90D-07 DEPred=-6.90D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 2.60D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.20533 0.547931000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05334948D-01 Quartic linear search produced a step of -0.00193. Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78222 0.00582 -0.00000 -0.00000 -0.00000 1.78221 R2 3.48328 -0.00595 -0.00000 -0.00000 -0.00000 3.48327 R3 1.78222 0.00582 -0.00000 0.00000 -0.00000 1.78222 A1 2.71399 -0.04583 -0.00000 0.00000 0.00000 2.71399 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.207169D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9431 -DE/DX = 0.0058 ! ! R2 R(1,3) 1.8433 -DE/DX = -0.006 ! ! R3 R(2,3) 0.9431 -DE/DX = 0.0058 ! ! A1 A(1,2,3) 155.5 -DE/DX = -0.0458 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399358 RMS(Int)= 0.00121219 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00121212 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121212 Iteration 1 RMS(Cart)= 0.00018022 RMS(Int)= 0.00005391 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00005504 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00005514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.599969 0.000000 0.002294 2 8 0 0.177349 -0.000000 0.535033 3 1 0 1.103699 -0.000000 0.707976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.942355 0.000000 3 H 1.844037 0.942356 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7446.0586430 294.9326990 283.6957277 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2717248079 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001818 0.000000 -0.004389 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4232565157 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014490964 0.000000000 -0.022248440 2 8 -0.019976414 -0.000000000 0.048227067 3 1 0.005485450 -0.000000000 -0.025978627 ------------------------------------------------------------------- Cartesian Forces: Max 0.048227067 RMS 0.021434311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045318587 RMS 0.023181089 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 172 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20532 0.547931000.000001000.00000 RFO step: Lambda=-1.30372171D-06 EMin= 2.05321065D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.78079 0.00581 0.00000 0.00104 0.00104 1.78184 R2 3.48472 -0.00530 0.00000 0.00204 0.00204 3.48677 R3 1.78079 0.00581 0.00000 0.00104 0.00104 1.78184 A1 2.72533 -0.04532 0.00000 0.00000 0.00000 2.72533 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000299 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-6.498355D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9424 -DE/DX = 0.0058 ! ! R2 R(1,3) 1.844 -DE/DX = -0.0053 ! ! R3 R(2,3) 0.9424 -DE/DX = 0.0058 ! ! A1 A(1,2,3) 156.15 -DE/DX = -0.0453 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399960 RMS(Int)= 0.00118035 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00118027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118027 Iteration 1 RMS(Cart)= 0.00017104 RMS(Int)= 0.00004973 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00005072 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00005080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.601485 0.000000 0.003567 2 8 0 0.178693 -0.000000 0.531788 3 1 0 1.103871 -0.000000 0.709949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.942176 0.000000 3 H 1.845865 0.942176 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7866.0113365 294.3488954 283.7315612 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2731518298 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.82D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001778 0.000000 -0.004293 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4227245025 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014123062 0.000000000 -0.021938594 2 8 -0.019649527 -0.000000000 0.047437929 3 1 0.005526465 0.000000000 -0.025499335 ------------------------------------------------------------------- Cartesian Forces: Max 0.047437929 RMS 0.021076532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044627896 RMS 0.022799932 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 173 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20531 0.547931000.000001000.00000 RFO step: Lambda=-1.22113737D-06 EMin= 2.05307767D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78045 0.00557 0.00000 0.00101 0.00101 1.78146 R2 3.48818 -0.00507 0.00000 0.00198 0.00198 3.49016 R3 1.78045 0.00557 0.00000 0.00101 0.00101 1.78146 A1 2.73668 -0.04463 0.00000 0.00000 0.00000 2.73668 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000289 0.000300 YES Maximum Displacement 0.000939 0.001800 YES RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-6.089611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9422 -DE/DX = 0.0056 ! ! R2 R(1,3) 1.8459 -DE/DX = -0.0051 ! ! R3 R(2,3) 0.9422 -DE/DX = 0.0056 ! ! A1 A(1,2,3) 156.8 -DE/DX = -0.0446 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400544 RMS(Int)= 0.00114843 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00114836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114836 Iteration 1 RMS(Cart)= 0.00016209 RMS(Int)= 0.00004577 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00004670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.602976 0.000000 0.004852 2 8 0 0.180038 -0.000000 0.528540 3 1 0 1.104017 -0.000000 0.711911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941998 0.000000 3 H 1.847636 0.941999 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 8322.8521774 293.7846142 283.7680147 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2745679941 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.75D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001779 0.000000 -0.004296 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4222020959 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013746961 0.000000000 -0.021609364 2 8 -0.019306531 0.000000000 0.046609908 3 1 0.005559570 -0.000000000 -0.025000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.046609908 RMS 0.020701866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043897345 RMS 0.022400088 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 174 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20530 0.547931000.000001000.00000 RFO step: Lambda=-1.14637164D-06 EMin= 2.05295037D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78012 0.00533 0.00000 0.00098 0.00098 1.78110 R2 3.49153 -0.00483 0.00000 0.00192 0.00192 3.49344 R3 1.78012 0.00533 0.00000 0.00098 0.00098 1.78110 A1 2.74802 -0.04390 0.00000 0.00000 0.00000 2.74802 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000280 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-5.719194D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.942 -DE/DX = 0.0053 ! ! R2 R(1,3) 1.8476 -DE/DX = -0.0048 ! ! R3 R(2,3) 0.942 -DE/DX = 0.0053 ! ! A1 A(1,2,3) 157.45 -DE/DX = -0.0439 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401112 RMS(Int)= 0.00111646 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00111638 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111638 Iteration 1 RMS(Cart)= 0.00015333 RMS(Int)= 0.00004201 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00004277 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00004282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.604443 0.000000 0.006148 2 8 0 0.181384 -0.000000 0.525290 3 1 0 1.104138 -0.000000 0.713865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941825 0.000000 3 H 1.849355 0.941825 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 8821.0056514 293.2389645 283.8043822 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2759615732 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.69D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001781 0.000000 -0.004299 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4216896935 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013364117 -0.000000000 -0.021260192 2 8 -0.018947463 -0.000000000 0.045743090 3 1 0.005583346 0.000000000 -0.024482897 ------------------------------------------------------------------- Cartesian Forces: Max 0.045743090 RMS 0.020310419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043127161 RMS 0.021981698 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 175 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20528 0.547931000.000001000.00000 RFO step: Lambda=-1.07446259D-06 EMin= 2.05282856D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77979 0.00508 0.00000 0.00095 0.00095 1.78074 R2 3.49477 -0.00460 0.00000 0.00186 0.00186 3.49663 R3 1.77979 0.00508 0.00000 0.00095 0.00095 1.78074 A1 2.75937 -0.04313 0.00000 0.00000 0.00000 2.75937 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-5.362415D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9418 -DE/DX = 0.0051 ! ! R2 R(1,3) 1.8494 -DE/DX = -0.0046 ! ! R3 R(2,3) 0.9418 -DE/DX = 0.0051 ! ! A1 A(1,2,3) 158.1 -DE/DX = -0.0431 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401664 RMS(Int)= 0.00108443 Iteration 2 RMS(Cart)= 0.00000799 RMS(Int)= 0.00108435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108435 Iteration 1 RMS(Cart)= 0.00014479 RMS(Int)= 0.00003846 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00003912 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.605886 0.000000 0.007455 2 8 0 0.182731 -0.000000 0.522039 3 1 0 1.104233 -0.000000 0.715809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941654 0.000000 3 H 1.851019 0.941655 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 9365.6021031 292.7117143 283.8405853 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2773311007 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.62D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001782 0.000000 -0.004301 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4211876843 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012975012 -0.000000000 -0.020891205 2 8 -0.018572554 -0.000000000 0.044838028 3 1 0.005597543 0.000000000 -0.023946823 ------------------------------------------------------------------- Cartesian Forces: Max 0.044838028 RMS 0.019902442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042317824 RMS 0.021545034 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 176 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20527 0.547931000.000001000.00000 RFO step: Lambda=-1.00537735D-06 EMin= 2.05271209D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77947 0.00484 0.00000 0.00091 0.00091 1.78038 R2 3.49792 -0.00437 0.00000 0.00180 0.00180 3.49972 R3 1.77947 0.00484 0.00000 0.00091 0.00091 1.78038 A1 2.77071 -0.04232 0.00000 0.00000 0.00000 2.77071 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.000851 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-5.019216D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9417 -DE/DX = 0.0048 ! ! R2 R(1,3) 1.851 -DE/DX = -0.0044 ! ! R3 R(2,3) 0.9417 -DE/DX = 0.0048 ! ! A1 A(1,2,3) 158.75 -DE/DX = -0.0423 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402200 RMS(Int)= 0.00105234 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00105226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105226 Iteration 1 RMS(Cart)= 0.00013646 RMS(Int)= 0.00003512 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00003568 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.607304 0.000000 0.008774 2 8 0 0.184079 -0.000000 0.518785 3 1 0 1.104304 -0.000000 0.717745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941487 0.000000 3 H 1.852631 0.941488 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 9962.5937255 292.2026357 283.8765435 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2786750849 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.56D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001783 0.000000 -0.004304 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4206964500 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012580132 0.000000000 -0.020502549 2 8 -0.018182053 0.000000000 0.043895322 3 1 0.005601921 -0.000000000 -0.023392773 ------------------------------------------------------------------- Cartesian Forces: Max 0.043895322 RMS 0.019478204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041469868 RMS 0.021090389 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 177 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20526 0.547931000.000001000.00000 RFO step: Lambda=-9.39069642D-07 EMin= 2.05260079D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77915 0.00460 0.00000 0.00088 0.00088 1.78004 R2 3.50097 -0.00414 0.00000 0.00174 0.00174 3.50270 R3 1.77915 0.00460 0.00000 0.00088 0.00088 1.78004 A1 2.78205 -0.04147 0.00000 0.00000 0.00000 2.78205 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000253 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-4.689457D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9415 -DE/DX = 0.0046 ! ! R2 R(1,3) 1.8526 -DE/DX = -0.0041 ! ! R3 R(2,3) 0.9415 -DE/DX = 0.0046 ! ! A1 A(1,2,3) 159.4 -DE/DX = -0.0415 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402720 RMS(Int)= 0.00102019 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00102011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102011 Iteration 1 RMS(Cart)= 0.00012834 RMS(Int)= 0.00003196 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00003244 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.608698 0.000000 0.010103 2 8 0 0.185427 -0.000000 0.515530 3 1 0 1.104350 -0.000000 0.719671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941324 0.000000 3 H 1.854190 0.941325 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 10618.9178335 291.7115068 283.9121764 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2799920375 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.50D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001784 0.000000 -0.004306 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4202163653 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.012179973 -0.000000000 -0.020094395 2 8 -0.017776226 -0.000000000 0.042915611 3 1 0.005596253 0.000000000 -0.022821216 ------------------------------------------------------------------- Cartesian Forces: Max 0.042915611 RMS 0.019037992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040583874 RMS 0.020618075 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 178 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20525 0.547931000.000001000.00000 RFO step: Lambda=-8.75491750D-07 EMin= 2.05249450D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77885 0.00436 0.00000 0.00085 0.00085 1.77970 R2 3.50391 -0.00391 0.00000 0.00168 0.00168 3.50559 R3 1.77885 0.00436 0.00000 0.00085 0.00085 1.77970 A1 2.79340 -0.04058 0.00000 0.00000 0.00000 2.79340 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000245 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-4.372976D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9413 -DE/DX = 0.0044 ! ! R2 R(1,3) 1.8542 -DE/DX = -0.0039 ! ! R3 R(2,3) 0.9413 -DE/DX = 0.0044 ! ! A1 A(1,2,3) 160.05 -DE/DX = -0.0406 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403224 RMS(Int)= 0.00098800 Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00098791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098791 Iteration 1 RMS(Cart)= 0.00012045 RMS(Int)= 0.00002900 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00002941 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.610069 0.000000 0.011443 2 8 0 0.186776 -0.000000 0.512273 3 1 0 1.104371 -0.000000 0.721587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941165 0.000000 3 H 1.855696 0.941166 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 11342.6992082 291.2381113 283.9474035 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2812804764 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.44D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001785 0.000000 -0.004308 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4197477969 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011775033 -0.000000000 -0.019666936 2 8 -0.017355356 0.000000000 0.041899580 3 1 0.005580323 0.000000000 -0.022232644 ------------------------------------------------------------------- Cartesian Forces: Max 0.041899580 RMS 0.018582110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039660475 RMS 0.020128426 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 179 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20524 0.547931000.000001000.00000 RFO step: Lambda=-8.14594784D-07 EMin= 2.05239308D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77854 0.00413 0.00000 0.00082 0.00082 1.77937 R2 3.50676 -0.00368 0.00000 0.00162 0.00162 3.50838 R3 1.77855 0.00413 0.00000 0.00082 0.00082 1.77937 A1 2.80474 -0.03966 0.00000 0.00000 0.00000 2.80474 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000236 0.000300 YES Maximum Displacement 0.000765 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-4.069597D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9412 -DE/DX = 0.0041 ! ! R2 R(1,3) 1.8557 -DE/DX = -0.0037 ! ! R3 R(2,3) 0.9412 -DE/DX = 0.0041 ! ! A1 A(1,2,3) 160.7 -DE/DX = -0.0397 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403711 RMS(Int)= 0.00095575 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00095566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095566 Iteration 1 RMS(Cart)= 0.00011278 RMS(Int)= 0.00002622 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00002657 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.611415 0.000000 0.012794 2 8 0 0.188126 -0.000000 0.509014 3 1 0 1.104368 -0.000000 0.723495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.941010 0.000000 3 H 1.857150 0.941011 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 12143.5026432 290.7822392 283.9821448 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2825389287 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.37D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001785 0.000000 -0.004311 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4192911038 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.011365816 -0.000000000 -0.019220392 2 8 -0.016919746 0.000000000 0.040847955 3 1 0.005553929 0.000000000 -0.021627563 ------------------------------------------------------------------- Cartesian Forces: Max 0.040847955 RMS 0.018110881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038700352 RMS 0.019621796 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 180 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20523 0.547931000.000001000.00000 RFO step: Lambda=-7.56329120D-07 EMin= 2.05229637D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77825 0.00390 0.00000 0.00079 0.00079 1.77904 R2 3.50951 -0.00346 0.00000 0.00156 0.00156 3.51107 R3 1.77825 0.00390 0.00000 0.00079 0.00079 1.77904 A1 2.81609 -0.03870 0.00000 0.00000 0.00000 2.81609 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000227 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-3.779129D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.941 -DE/DX = 0.0039 ! ! R2 R(1,3) 1.8572 -DE/DX = -0.0035 ! ! R3 R(2,3) 0.941 -DE/DX = 0.0039 ! ! A1 A(1,2,3) 161.35 -DE/DX = -0.0387 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404183 RMS(Int)= 0.00092345 Iteration 2 RMS(Cart)= 0.00000769 RMS(Int)= 0.00092336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092336 Iteration 1 RMS(Cart)= 0.00010534 RMS(Int)= 0.00002362 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002391 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.612738 0.000000 0.014156 2 8 0 0.189477 -0.000000 0.505754 3 1 0 1.104341 -0.000000 0.725393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940860 0.000000 3 H 1.858552 0.940860 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 13032.6504472 290.3436860 284.0163203 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2837659329 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.31D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001786 0.000000 -0.004313 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4188466365 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010952831 -0.000000000 -0.018755004 2 8 -0.016469714 0.000000000 0.039761508 3 1 0.005516883 0.000000000 -0.021006504 ------------------------------------------------------------------- Cartesian Forces: Max 0.039761508 RMS 0.017624644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037704237 RMS 0.019098557 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 181 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20522 0.547931000.000001000.00000 RFO step: Lambda=-7.00644628D-07 EMin= 2.05220423D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77797 0.00367 0.00000 0.00076 0.00076 1.77873 R2 3.51216 -0.00325 0.00000 0.00150 0.00150 3.51366 R3 1.77797 0.00367 0.00000 0.00076 0.00076 1.77873 A1 2.82743 -0.03770 0.00000 0.00000 0.00000 2.82743 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000219 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-3.501369D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9409 -DE/DX = 0.0037 ! ! R2 R(1,3) 1.8586 -DE/DX = -0.0032 ! ! R3 R(2,3) 0.9409 -DE/DX = 0.0037 ! ! A1 A(1,2,3) 162.0 -DE/DX = -0.0377 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404638 RMS(Int)= 0.00089111 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00089102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089102 Iteration 1 RMS(Cart)= 0.00009813 RMS(Int)= 0.00002119 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.614037 0.000000 0.015529 2 8 0 0.190828 -0.000000 0.502492 3 1 0 1.104289 -0.000000 0.727282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940713 0.000000 3 H 1.859903 0.940714 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 14023.6247258 289.9222537 284.0498509 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2849600410 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.26D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001787 0.000000 -0.004315 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4184147367 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010536588 -0.000000000 -0.018271041 2 8 -0.016005598 -0.000000000 0.038641052 3 1 0.005469010 0.000000000 -0.020370011 ------------------------------------------------------------------- Cartesian Forces: Max 0.038641052 RMS 0.017123759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036672911 RMS 0.018559103 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 182 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20521 0.547931000.000001000.00000 RFO step: Lambda=-6.47490964D-07 EMin= 2.05211653D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77769 0.00344 0.00000 0.00073 0.00073 1.77842 R2 3.51471 -0.00303 0.00000 0.00144 0.00144 3.51615 R3 1.77769 0.00344 0.00000 0.00073 0.00073 1.77842 A1 2.83878 -0.03667 0.00000 0.00000 0.00000 2.83878 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000210 0.000300 YES Maximum Displacement 0.000681 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-3.236105D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9407 -DE/DX = 0.0034 ! ! R2 R(1,3) 1.8599 -DE/DX = -0.003 ! ! R3 R(2,3) 0.9407 -DE/DX = 0.0034 ! ! A1 A(1,2,3) 162.65 -DE/DX = -0.0367 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405078 RMS(Int)= 0.00085872 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00085862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085862 Iteration 1 RMS(Cart)= 0.00009115 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001914 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.615313 0.000000 0.016912 2 8 0 0.192179 -0.000000 0.499229 3 1 0 1.104213 -0.000000 0.729162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940571 0.000000 3 H 1.861202 0.940572 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 15132.5813347 289.5177498 284.0826578 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2861198205 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.20D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001788 0.000000 -0.004316 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4179957372 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.010117602 -0.000000000 -0.017768795 2 8 -0.015527752 0.000000000 0.037487445 3 1 0.005410151 0.000000000 -0.019718650 ------------------------------------------------------------------- Cartesian Forces: Max 0.037487445 RMS 0.016608600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035607207 RMS 0.018003848 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 183 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20520 0.547931000.000001000.00000 RFO step: Lambda=-5.96817606D-07 EMin= 2.05203315D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77742 0.00322 0.00000 0.00070 0.00070 1.77812 R2 3.51716 -0.00282 0.00000 0.00139 0.00139 3.51855 R3 1.77742 0.00322 0.00000 0.00070 0.00070 1.77812 A1 2.85012 -0.03561 0.00000 0.00000 0.00000 2.85012 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000202 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-2.983118D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9406 -DE/DX = 0.0032 ! ! R2 R(1,3) 1.8612 -DE/DX = -0.0028 ! ! R3 R(2,3) 0.9406 -DE/DX = 0.0032 ! ! A1 A(1,2,3) 163.3 -DE/DX = -0.0356 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405501 RMS(Int)= 0.00082628 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00082619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082619 Iteration 1 RMS(Cart)= 0.00008442 RMS(Int)= 0.00001685 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001701 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.616566 0.000000 0.018305 2 8 0 0.193531 -0.000000 0.495965 3 1 0 1.104113 -0.000000 0.731033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940434 0.000000 3 H 1.862449 0.940434 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 16379.0123936 289.1299881 284.1146631 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2872438566 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.14D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001789 0.000000 -0.004318 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4175899613 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009696387 -0.000000000 -0.017248581 2 8 -0.015036549 0.000000000 0.036301585 3 1 0.005340162 0.000000000 -0.019053005 ------------------------------------------------------------------- Cartesian Forces: Max 0.036301585 RMS 0.016079561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034508002 RMS 0.017433225 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 184 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20520 0.547931000.000001000.00000 RFO step: Lambda=-5.48573965D-07 EMin= 2.05195395D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77716 0.00300 0.00000 0.00067 0.00067 1.77783 R2 3.51952 -0.00262 0.00000 0.00133 0.00133 3.52085 R3 1.77716 0.00300 0.00000 0.00067 0.00067 1.77784 A1 2.86147 -0.03451 0.00000 0.00000 0.00000 2.86147 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000194 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-2.742183D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9404 -DE/DX = 0.003 ! ! R2 R(1,3) 1.8624 -DE/DX = -0.0026 ! ! R3 R(2,3) 0.9404 -DE/DX = 0.003 ! ! A1 A(1,2,3) 163.95 -DE/DX = -0.0345 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405907 RMS(Int)= 0.00079381 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00079371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079371 Iteration 1 RMS(Cart)= 0.00007792 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.617795 0.000000 0.019709 2 8 0 0.194884 -0.000000 0.492699 3 1 0 1.103990 -0.000000 0.732895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940301 0.000000 3 H 1.863646 0.940302 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 17786.6085424 288.7587881 284.1457898 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2883307539 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.09D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001789 0.000000 -0.004320 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4171977224 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.009273462 0.000000000 -0.016710738 2 8 -0.014532377 -0.000000000 0.035084415 3 1 0.005258915 0.000000000 -0.018373677 ------------------------------------------------------------------- Cartesian Forces: Max 0.035084415 RMS 0.015537053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033376225 RMS 0.016847687 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 185 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20519 0.547931000.000001000.00000 RFO step: Lambda=-5.02709517D-07 EMin= 2.05187882D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77691 0.00279 0.00000 0.00064 0.00064 1.77755 R2 3.52178 -0.00242 0.00000 0.00127 0.00127 3.52305 R3 1.77691 0.00279 0.00000 0.00064 0.00064 1.77756 A1 2.87281 -0.03338 0.00000 0.00000 0.00000 2.87281 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-2.513068D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9403 -DE/DX = 0.0028 ! ! R2 R(1,3) 1.8636 -DE/DX = -0.0024 ! ! R3 R(2,3) 0.9403 -DE/DX = 0.0028 ! ! A1 A(1,2,3) 164.6 -DE/DX = -0.0334 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406298 RMS(Int)= 0.00076130 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00076120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076120 Iteration 1 RMS(Cart)= 0.00007167 RMS(Int)= 0.00001313 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.619001 0.000000 0.021123 2 8 0 0.196237 -0.000000 0.489432 3 1 0 1.103843 -0.000000 0.734748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940174 0.000000 3 H 1.864792 0.940174 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 19384.3928500 288.4039755 284.1759618 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2893791394 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 2.03D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001790 0.000000 -0.004321 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4168193241 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008849344 -0.000000000 -0.016155630 2 8 -0.014015644 0.000000000 0.033836915 3 1 0.005166300 0.000000000 -0.017681285 ------------------------------------------------------------------- Cartesian Forces: Max 0.033836915 RMS 0.014981503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032212850 RMS 0.016247705 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 186 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20518 0.547931000.000001000.00000 RFO step: Lambda=-4.59173919D-07 EMin= 2.05180764D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77667 0.00258 0.00000 0.00061 0.00061 1.77728 R2 3.52395 -0.00223 0.00000 0.00122 0.00122 3.52516 R3 1.77667 0.00258 0.00000 0.00061 0.00061 1.77729 A1 2.88416 -0.03221 0.00000 0.00000 0.00000 2.88416 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-2.295541D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9402 -DE/DX = 0.0026 ! ! R2 R(1,3) 1.8648 -DE/DX = -0.0022 ! ! R3 R(2,3) 0.9402 -DE/DX = 0.0026 ! ! A1 A(1,2,3) 165.25 -DE/DX = -0.0322 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406672 RMS(Int)= 0.00072874 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00072864 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072864 Iteration 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.620184 0.000000 0.022547 2 8 0 0.197591 -0.000000 0.486164 3 1 0 1.103672 -0.000000 0.736591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.940051 0.000000 3 H 1.865888 0.940051 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 21208.2287772 288.0653820 284.2051044 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2903876647 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.98D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001791 0.000000 -0.004323 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4164550593 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008424550 -0.000000000 -0.015583643 2 8 -0.013486772 0.000000000 0.032560107 3 1 0.005062221 0.000000000 -0.016976464 ------------------------------------------------------------------- Cartesian Forces: Max 0.032560107 RMS 0.014413354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031018895 RMS 0.015633768 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 187 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20517 0.547931000.000001000.00000 RFO step: Lambda=-4.17917128D-07 EMin= 2.05174031D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77644 0.00238 0.00000 0.00059 0.00059 1.77702 R2 3.52602 -0.00204 0.00000 0.00116 0.00116 3.52718 R3 1.77644 0.00238 0.00000 0.00059 0.00059 1.77703 A1 2.89550 -0.03102 0.00000 0.00000 0.00000 2.89550 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000169 0.000300 YES Maximum Displacement 0.000546 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-2.089364D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9401 -DE/DX = 0.0024 ! ! R2 R(1,3) 1.8659 -DE/DX = -0.002 ! ! R3 R(2,3) 0.9401 -DE/DX = 0.0024 ! ! A1 A(1,2,3) 165.9 -DE/DX = -0.031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407031 RMS(Int)= 0.00069616 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00069605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069605 Iteration 1 RMS(Cart)= 0.00005990 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.621344 0.000000 0.023982 2 8 0 0.198945 -0.000000 0.482895 3 1 0 1.103478 -0.000000 0.738426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939934 0.000000 3 H 1.866933 0.939934 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 23302.8434005 287.7428461 284.2331433 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2913549970 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.93D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001791 0.000000 -0.004324 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4161052112 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007999599 0.000000000 -0.014995183 2 8 -0.012946200 0.000000000 0.031255054 3 1 0.004946601 -0.000000000 -0.016259871 ------------------------------------------------------------------- Cartesian Forces: Max 0.031255054 RMS 0.013833068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029795430 RMS 0.015006387 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 188 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20517 0.547931000.000001000.00000 RFO step: Lambda=-3.78887278D-07 EMin= 2.05167671D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77622 0.00218 0.00000 0.00056 0.00056 1.77677 R2 3.52799 -0.00186 0.00000 0.00111 0.00111 3.52910 R3 1.77622 0.00218 0.00000 0.00056 0.00056 1.77677 A1 2.90685 -0.02980 0.00000 0.00000 0.00000 2.90685 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.884219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9399 -DE/DX = 0.0022 ! ! R2 R(1,3) 1.8669 -DE/DX = -0.0019 ! ! R3 R(2,3) 0.9399 -DE/DX = 0.0022 ! ! A1 A(1,2,3) 166.55 -DE/DX = -0.0298 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407374 RMS(Int)= 0.00066354 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00066343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066343 Iteration 1 RMS(Cart)= 0.00005438 RMS(Int)= 0.00000863 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622481 0.000000 0.025426 2 8 0 0.200299 -0.000000 0.479625 3 1 0 1.103260 -0.000000 0.740251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939821 0.000000 3 H 1.867929 0.939821 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 25724.6246297 287.4362112 284.2600086 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2922798809 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.88D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001792 0.000000 -0.004326 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4157700489 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007574998 -0.000000000 -0.014390680 2 8 -0.012394381 0.000000000 0.029922845 3 1 0.004819383 -0.000000000 -0.015532165 ------------------------------------------------------------------- Cartesian Forces: Max 0.029922845 RMS 0.013241115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028543551 RMS 0.014366080 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 189 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20516 0.547931000.000001000.00000 RFO step: Lambda=-3.42042480D-07 EMin= 2.05161676D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77600 0.00200 0.00000 0.00053 0.00053 1.77653 R2 3.52987 -0.00168 0.00000 0.00105 0.00105 3.53093 R3 1.77601 0.00200 0.00000 0.00053 0.00053 1.77653 A1 2.91819 -0.02854 0.00000 0.00000 0.00000 2.91819 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000153 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.702919D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9398 -DE/DX = 0.002 ! ! R2 R(1,3) 1.8679 -DE/DX = -0.0017 ! ! R3 R(2,3) 0.9398 -DE/DX = 0.002 ! ! A1 A(1,2,3) 167.2 -DE/DX = -0.0285 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407700 RMS(Int)= 0.00063088 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00063077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063077 Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623595 0.000000 0.026881 2 8 0 0.201654 -0.000000 0.476354 3 1 0 1.103020 -0.000000 0.742068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939714 0.000000 3 H 1.868875 0.939715 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 28545.4105799 287.1453273 284.2856280 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2931610237 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.83D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001792 0.000000 -0.004327 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4154498334 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.007151263 -0.000000000 -0.013770582 2 8 -0.011831783 -0.000000000 0.028564615 3 1 0.004680520 0.000000000 -0.014794033 ------------------------------------------------------------------- Cartesian Forces: Max 0.028564615 RMS 0.012637987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027264411 RMS 0.013713392 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 190 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20516 0.547931000.000001000.00000 RFO step: Lambda=-3.07326009D-07 EMin= 2.05156036D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.77580 0.00181 0.00000 0.00050 0.00050 1.77630 R2 3.53166 -0.00152 0.00000 0.00100 0.00100 3.53266 R3 1.77580 0.00181 0.00000 0.00050 0.00050 1.77630 A1 2.92954 -0.02726 0.00000 0.00000 0.00000 2.92954 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.531518D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9397 -DE/DX = 0.0018 ! ! R2 R(1,3) 1.8689 -DE/DX = -0.0015 ! ! R3 R(2,3) 0.9397 -DE/DX = 0.0018 ! ! A1 A(1,2,3) 167.85 -DE/DX = -0.0273 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408009 RMS(Int)= 0.00059820 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00059808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059808 Iteration 1 RMS(Cart)= 0.00004414 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.624687 0.000000 0.028345 2 8 0 0.203010 -0.000000 0.473083 3 1 0 1.102756 -0.000000 0.743875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939613 0.000000 3 H 1.869771 0.939613 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 31857.9104247 286.8700518 284.3099340 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2939972182 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.79D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001793 0.000000 -0.004328 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4151448132 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006728901 0.000000000 -0.013135360 2 8 -0.011258890 -0.000000000 0.027181529 3 1 0.004529990 -0.000000000 -0.014046169 ------------------------------------------------------------------- Cartesian Forces: Max 0.027181529 RMS 0.012024187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025959194 RMS 0.013048876 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 191 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20515 0.547931000.000001000.00000 RFO step: Lambda=-2.74693205D-07 EMin= 2.05150741D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77561 0.00164 0.00000 0.00047 0.00047 1.77609 R2 3.53336 -0.00136 0.00000 0.00094 0.00094 3.53430 R3 1.77561 0.00164 0.00000 0.00047 0.00047 1.77609 A1 2.94088 -0.02596 0.00000 0.00000 0.00000 2.94088 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-1.369955D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9396 -DE/DX = 0.0016 ! ! R2 R(1,3) 1.8698 -DE/DX = -0.0014 ! ! R3 R(2,3) 0.9396 -DE/DX = 0.0016 ! ! A1 A(1,2,3) 168.5 -DE/DX = -0.026 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408303 RMS(Int)= 0.00056549 Iteration 2 RMS(Cart)= 0.00000712 RMS(Int)= 0.00056536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056536 Iteration 1 RMS(Cart)= 0.00003941 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.625756 0.000000 0.029820 2 8 0 0.204365 -0.000000 0.469810 3 1 0 1.102470 -0.000000 0.745674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939517 0.000000 3 H 1.870618 0.939517 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 35783.4124421 286.6102484 284.3328605 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2947872869 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.74D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001793 0.000000 -0.004329 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4148552246 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.006308413 -0.000000000 -0.012485505 2 8 -0.010676197 0.000000000 0.025774784 3 1 0.004367784 0.000000000 -0.013289279 ------------------------------------------------------------------- Cartesian Forces: Max 0.025774784 RMS 0.011400229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024629121 RMS 0.012373103 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 192 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20515 0.547931000.000001000.00000 RFO step: Lambda=-2.44097395D-07 EMin= 2.05145784D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77543 0.00147 0.00000 0.00045 0.00045 1.77588 R2 3.53496 -0.00120 0.00000 0.00089 0.00089 3.53585 R3 1.77543 0.00147 0.00000 0.00045 0.00045 1.77588 A1 2.95222 -0.02463 0.00000 0.00000 0.00000 2.95222 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.000416 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-1.218129D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9395 -DE/DX = 0.0015 ! ! R2 R(1,3) 1.8706 -DE/DX = -0.0012 ! ! R3 R(2,3) 0.9395 -DE/DX = 0.0015 ! ! A1 A(1,2,3) 169.15 -DE/DX = -0.0246 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408580 RMS(Int)= 0.00053275 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00053261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053261 Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.626803 0.000000 0.031304 2 8 0 0.205721 -0.000000 0.466536 3 1 0 1.102161 -0.000000 0.747463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939427 0.000000 3 H 1.871417 0.939427 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Rotational constants (GHZ): 40483.0468928 286.3657873 284.3543439 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2955300973 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.70D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001794 0.000000 -0.004330 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4145812920 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005890296 -0.000000000 -0.011821524 2 8 -0.010084211 0.000000000 0.024345604 3 1 0.004193915 -0.000000000 -0.012524080 ------------------------------------------------------------------- Cartesian Forces: Max 0.024345604 RMS 0.010766642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023275450 RMS 0.011686657 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 193 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20514 0.547931000.000001000.00000 RFO step: Lambda=-2.15493225D-07 EMin= 2.05141156D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77526 0.00131 0.00000 0.00042 0.00042 1.77568 R2 3.53646 -0.00106 0.00000 0.00084 0.00084 3.53730 R3 1.77526 0.00131 0.00000 0.00042 0.00042 1.77568 A1 2.96357 -0.02328 0.00000 0.00000 0.00000 2.96357 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.000391 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.075923D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9394 -DE/DX = 0.0013 ! ! R2 R(1,3) 1.8714 -DE/DX = -0.0011 ! ! R3 R(2,3) 0.9394 -DE/DX = 0.0013 ! ! A1 A(1,2,3) 169.8 -DE/DX = -0.0233 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408841 RMS(Int)= 0.00049999 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00049984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049984 Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.627827 0.000000 0.032797 2 8 0 0.207077 -0.000000 0.463262 3 1 0 1.101829 -0.000000 0.749244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939343 0.000000 3 H 1.872166 0.939343 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 46174.5890088 286.1365456 284.3743234 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2962245662 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.66D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001794 0.000000 -0.004331 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4143232275 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005475044 -0.000000000 -0.011143947 2 8 -0.009483452 -0.000000000 0.022895242 3 1 0.004008408 0.000000000 -0.011751295 ------------------------------------------------------------------- Cartesian Forces: Max 0.022895242 RMS 0.010123964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021899467 RMS 0.010990133 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 194 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20514 0.547931000.000001000.00000 RFO step: Lambda=-1.88837019D-07 EMin= 2.05136850D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77510 0.00116 0.00000 0.00039 0.00039 1.77549 R2 3.53788 -0.00092 0.00000 0.00078 0.00078 3.53866 R3 1.77510 0.00116 0.00000 0.00039 0.00039 1.77549 A1 2.97491 -0.02190 0.00000 0.00000 0.00000 2.97491 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-9.432035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9393 -DE/DX = 0.0012 ! ! R2 R(1,3) 1.8722 -DE/DX = -0.0009 ! ! R3 R(2,3) 0.9393 -DE/DX = 0.0012 ! ! A1 A(1,2,3) 170.45 -DE/DX = -0.0219 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409086 RMS(Int)= 0.00046720 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00046705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046705 Iteration 1 RMS(Cart)= 0.00002677 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.628829 0.000000 0.034301 2 8 0 0.208434 -0.000000 0.459987 3 1 0 1.101474 -0.000000 0.751015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939265 0.000000 3 H 1.872867 0.939265 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 53158.1505201 285.9224076 284.3927408 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2968696624 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.63D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001794 0.000000 -0.004332 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4140812306 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005063138 -0.000000000 -0.010453319 2 8 -0.008874449 0.000000000 0.021424976 3 1 0.003811311 0.000000000 -0.010971657 ------------------------------------------------------------------- Cartesian Forces: Max 0.021424976 RMS 0.009472745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020502489 RMS 0.010284137 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 195 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20513 0.547931000.000001000.00000 RFO step: Lambda=-1.64086929D-07 EMin= 2.05132860D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77495 0.00102 0.00000 0.00037 0.00037 1.77532 R2 3.53921 -0.00080 0.00000 0.00073 0.00073 3.53994 R3 1.77495 0.00102 0.00000 0.00037 0.00037 1.77532 A1 2.98626 -0.02050 0.00000 0.00000 0.00000 2.98626 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-8.198303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9393 -DE/DX = 0.001 ! ! R2 R(1,3) 1.8729 -DE/DX = -0.0008 ! ! R3 R(2,3) 0.9393 -DE/DX = 0.001 ! ! A1 A(1,2,3) 171.1 -DE/DX = -0.0205 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409316 RMS(Int)= 0.00043439 Iteration 2 RMS(Cart)= 0.00000697 RMS(Int)= 0.00043423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043423 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.629809 0.000000 0.035813 2 8 0 0.209791 -0.000000 0.456712 3 1 0 1.101097 -0.000000 0.752778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939193 0.000000 3 H 1.873520 0.939193 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 61856.5694798 285.7232645 284.4095411 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2974644096 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.59D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001795 0.000000 -0.004333 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4138554882 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004655056 0.000000000 -0.009750201 2 8 -0.008257742 -0.000000000 0.019936105 3 1 0.003602685 -0.000000000 -0.010185904 ------------------------------------------------------------------- Cartesian Forces: Max 0.019936105 RMS 0.008813541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019085861 RMS 0.009569287 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 196 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20513 0.547931000.000001000.00000 RFO step: Lambda=-1.41203294D-07 EMin= 2.05129178D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77482 0.00088 0.00000 0.00034 0.00034 1.77516 R2 3.54044 -0.00068 0.00000 0.00068 0.00068 3.54112 R3 1.77482 0.00088 0.00000 0.00034 0.00034 1.77516 A1 2.99760 -0.01909 0.00000 0.00000 0.00000 2.99760 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.056581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9392 -DE/DX = 0.0009 ! ! R2 R(1,3) 1.8735 -DE/DX = -0.0007 ! ! R3 R(2,3) 0.9392 -DE/DX = 0.0009 ! ! A1 A(1,2,3) 171.75 -DE/DX = -0.0191 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409529 RMS(Int)= 0.00040157 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00040139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040139 Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.630767 0.000000 0.037336 2 8 0 0.211148 -0.000000 0.453436 3 1 0 1.100698 -0.000000 0.754532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939127 0.000000 3 H 1.874124 0.939127 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 72880.9573042 285.5390149 284.4246725 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2980078881 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.56D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001795 0.000000 -0.004334 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4136461745 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004251266 -0.000000000 -0.009035174 2 8 -0.007633876 0.000000000 0.018429950 3 1 0.003382611 0.000000000 -0.009394776 ------------------------------------------------------------------- Cartesian Forces: Max 0.018429950 RMS 0.008146919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017650951 RMS 0.008846208 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 197 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20513 0.547931000.000001000.00000 RFO step: Lambda=-1.20148656D-07 EMin= 2.05125798D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77469 0.00076 0.00000 0.00031 0.00031 1.77501 R2 3.54158 -0.00057 0.00000 0.00062 0.00062 3.54221 R3 1.77469 0.00076 0.00000 0.00031 0.00031 1.77500 A1 3.00895 -0.01765 0.00000 0.00000 0.00000 3.00895 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-6.005398D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9391 -DE/DX = 0.0008 ! ! R2 R(1,3) 1.8741 -DE/DX = -0.0006 ! ! R3 R(2,3) 0.9391 -DE/DX = 0.0008 ! ! A1 A(1,2,3) 172.4 -DE/DX = -0.0177 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409726 RMS(Int)= 0.00036873 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00036854 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036854 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.631702 0.000000 0.038868 2 8 0 0.212505 -0.000000 0.450159 3 1 0 1.100276 -0.000000 0.756276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939067 0.000000 3 H 1.874680 0.939067 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 87141.0449675 285.3695643 284.4380863 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2984992377 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.53D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001795 0.000000 -0.004334 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4134534506 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003852224 0.000000000 -0.008308829 2 8 -0.007003408 0.000000000 0.016907847 3 1 0.003151184 -0.000000000 -0.008599018 ------------------------------------------------------------------- Cartesian Forces: Max 0.016907847 RMS 0.007473452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016199147 RMS 0.008115534 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 198 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20512 0.547931000.000001000.00000 RFO step: Lambda=-1.00888045D-07 EMin= 2.05122716D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77458 0.00064 0.00000 0.00029 0.00029 1.77487 R2 3.54263 -0.00046 0.00000 0.00057 0.00057 3.54320 R3 1.77458 0.00064 0.00000 0.00029 0.00029 1.77487 A1 3.02029 -0.01620 0.00000 0.00000 0.00000 3.02029 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-5.043305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9391 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.8747 -DE/DX = -0.0005 ! ! R3 R(2,3) 0.9391 -DE/DX = 0.0006 ! ! A1 A(1,2,3) 173.05 -DE/DX = -0.0162 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409907 RMS(Int)= 0.00033587 Iteration 2 RMS(Cart)= 0.00000687 RMS(Int)= 0.00033566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033566 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.632616 0.000000 0.040409 2 8 0 0.213862 -0.000000 0.446882 3 1 0 1.099833 -0.000000 0.758012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.939013 0.000000 3 H 1.875189 0.939013 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 106039.0709825 285.2148257 284.4497372 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2989376576 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.50D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001796 0.000000 -0.004335 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4132774647 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003458380 -0.000000000 -0.007571776 2 8 -0.006366898 -0.000000000 0.015371151 3 1 0.002908518 0.000000000 -0.007799375 ------------------------------------------------------------------- Cartesian Forces: Max 0.015371151 RMS 0.006793719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014731857 RMS 0.007377905 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 199 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20512 0.547931000.000001000.00000 RFO step: Lambda=-8.33889331D-08 EMin= 2.05119925D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77448 0.00053 0.00000 0.00026 0.00026 1.77474 R2 3.54359 -0.00037 0.00000 0.00052 0.00052 3.54411 R3 1.77448 0.00053 0.00000 0.00026 0.00026 1.77474 A1 3.03164 -0.01473 0.00000 0.00000 0.00000 3.03164 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.168890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.939 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.8752 -DE/DX = -0.0004 ! ! R3 R(2,3) 0.939 -DE/DX = 0.0005 ! ! A1 A(1,2,3) 173.7 -DE/DX = -0.0147 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410072 RMS(Int)= 0.00030300 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00030278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030278 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.633508 0.000000 0.041960 2 8 0 0.215220 -0.000000 0.443604 3 1 0 1.099367 -0.000000 0.759739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.938966 0.000000 3 H 1.875649 0.938966 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 131828.1661204 285.0747193 284.4595834 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2993224092 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.47D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001796 0.000000 -0.004336 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4131183518 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.003070168 0.000000000 -0.006824634 2 8 -0.005724911 -0.000000000 0.013821226 3 1 0.002654742 -0.000000000 -0.006996592 ------------------------------------------------------------------- Cartesian Forces: Max 0.013821226 RMS 0.006108304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013250505 RMS 0.006633967 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 200 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20512 0.547931000.000001000.00000 RFO step: Lambda=-6.76213507D-08 EMin= 2.05117422D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77439 0.00043 0.00000 0.00023 0.00023 1.77462 R2 3.54446 -0.00029 0.00000 0.00047 0.00047 3.54493 R3 1.77439 0.00043 0.00000 0.00023 0.00023 1.77462 A1 3.04298 -0.01325 0.00000 0.00000 0.00000 3.04298 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.380805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.939 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.8756 -DE/DX = -0.0003 ! ! R3 R(2,3) 0.939 -DE/DX = 0.0004 ! ! A1 A(1,2,3) 174.35 -DE/DX = -0.0133 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410220 RMS(Int)= 0.00027013 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00026987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026987 Iteration 1 RMS(Cart)= 0.00000872 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.634377 -0.000000 0.043520 2 8 0 0.216578 -0.000000 0.440326 3 1 0 1.098879 0.000000 0.761457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.938925 0.000000 3 H 1.876063 0.938925 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 168316.4571676 284.9491724 284.4675866 Standard basis: 6-311+G(2d,p) (5D, 7F) 39 basis functions, 58 primitive gaussians, 41 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2996528164 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.45D-03 NBF= 39 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395524/Gau-308537.chk" B after Tr= 0.001796 -0.000000 -0.004336 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=14133873. 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) = -76.4129762337 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.002688015 -0.000000000 -0.006068036 2 8 -0.005078016 0.000000000 0.012259450 3 1 0.002390002 -0.000000000 -0.006191413 ------------------------------------------------------------------- Cartesian Forces: Max 0.012259450 RMS 0.005417795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011756529 RMS 0.005884371 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 201 out of 201 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 R3 A1 R1 0.48339 R2 -0.10067 0.29957 R3 -0.06455 -0.10065 0.48336 A1 -0.05480 -0.01146 -0.05478 0.17999 ITU= 0 Eigenvalues --- 0.20512 0.547931000.000001000.00000 RFO step: Lambda=-5.35579672D-08 EMin= 2.05115201D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 1.77431 0.00035 0.00000 0.00021 0.00021 1.77452 R2 3.54524 -0.00022 0.00000 0.00042 0.00042 3.54566 R3 1.77431 0.00035 0.00000 0.00021 0.00021 1.77452 A1 3.05433 -0.01176 0.00000 0.00000 0.00000 3.05433 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.677786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9389 -DE/DX = 0.0003 ! ! R2 R(1,3) 1.8761 -DE/DX = -0.0002 ! ! R3 R(2,3) 0.9389 -DE/DX = 0.0003 ! ! A1 A(1,2,3) 175.0 -DE/DX = -0.0118 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -76.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.348578 -0.351383 -0.354130 -0.356820 -0.359455 R1 1.068393 1.065081 1.061178 1.057477 1.053962 R2 0.817712 0.826324 0.834380 0.842486 0.850639 R3 1.068393 1.065081 1.061179 1.057478 1.053963 A1 44.999986 45.649782 46.299808 46.949765 47.599792 6 7 8 9 10 Eigenvalues -- -0.362036 -0.364566 -0.367046 -0.369478 -0.371864 R1 1.050619 1.047438 1.044408 1.041518 1.039463 R2 0.858834 0.867065 0.875328 0.883620 0.892542 R3 1.050620 1.047439 1.044409 1.041519 1.039463 A1 48.249816 48.899837 49.549795 50.199818 50.849887 11 12 13 14 15 Eigenvalues -- -0.374205 -0.376501 -0.378754 -0.380966 -0.383137 R1 1.036890 1.034468 1.032147 1.029922 1.027787 R2 0.900942 0.909393 0.917856 0.926328 0.934807 R3 1.036890 1.034468 1.032147 1.029922 1.027787 A1 51.499856 52.149872 52.799887 53.449900 54.099869 16 17 18 19 20 Eigenvalues -- -0.385269 -0.387361 -0.389416 -0.391434 -0.393415 R1 1.025736 1.023765 1.021870 1.020045 1.018288 R2 0.943290 0.951777 0.960264 0.968749 0.977231 R3 1.025736 1.023766 1.021871 1.020047 1.018290 A1 54.749884 55.399897 56.049908 56.699877 57.349891 21 22 23 24 25 Eigenvalues -- -0.395361 -0.397271 -0.399146 -0.400988 -0.402796 R1 1.016595 1.014962 1.013386 1.011863 1.010392 R2 0.985709 0.994181 1.002643 1.011097 1.019540 R3 1.016596 1.014963 1.013387 1.011864 1.010393 A1 57.999903 58.649914 59.299882 59.949894 60.599906 26 27 28 29 30 Eigenvalues -- -0.404571 -0.406313 -0.408023 -0.409700 -0.411346 R1 1.008969 1.007593 1.006260 1.004968 1.003716 R2 1.027971 1.036389 1.044791 1.053177 1.061547 R3 1.008970 1.007594 1.006261 1.004969 1.003717 A1 61.249916 61.899926 62.549895 63.199906 63.849917 31 32 33 34 35 Eigenvalues -- -0.412961 -0.414545 -0.416097 -0.417619 -0.419111 R1 1.002502 1.001324 1.000179 0.999068 0.997987 R2 1.069899 1.078231 1.086543 1.094834 1.103103 R3 1.002503 1.001324 1.000180 0.999068 0.997988 A1 64.499926 65.149934 65.799904 66.449914 67.099924 36 37 38 39 40 Eigenvalues -- -0.420573 -0.422005 -0.423407 -0.424779 -0.426123 R1 0.996936 0.995914 0.994918 0.993949 0.993004 R2 1.111350 1.119573 1.127770 1.135943 1.144091 R3 0.996937 0.995914 0.994919 0.993949 0.993005 A1 67.749932 68.399939 69.049909 69.699919 70.349928 41 42 43 44 45 Eigenvalues -- -0.427437 -0.428722 -0.429978 -0.431205 -0.432404 R1 0.992084 0.991186 0.990310 0.989455 0.988621 R2 1.152211 1.160304 1.168370 1.176406 1.184413 R3 0.992084 0.991186 0.990310 0.989455 0.988621 A1 70.999936 71.649943 72.299949 72.949921 73.599929 46 47 48 49 50 Eigenvalues -- -0.433575 -0.434717 -0.435832 -0.436918 -0.437977 R1 0.987806 0.987009 0.986231 0.985471 0.984727 R2 1.192391 1.200339 1.208255 1.216141 1.223994 R3 0.987806 0.987009 0.986231 0.985471 0.984727 A1 74.249937 74.899944 75.549950 76.199956 76.849928 51 52 53 54 55 Eigenvalues -- -0.439008 -0.440011 -0.440987 -0.441936 -0.442858 R1 0.983999 0.983287 0.982590 0.981908 0.981240 R2 1.231815 1.239604 1.247359 1.255081 1.262769 R3 0.983999 0.983287 0.982590 0.981908 0.981240 A1 77.499936 78.149943 78.799949 79.449955 80.099960 56 57 58 59 60 Eigenvalues -- -0.443753 -0.444621 -0.445463 -0.446279 -0.447068 R1 0.980586 0.979945 0.979318 0.978703 0.978100 R2 1.270423 1.278040 1.285625 1.293173 1.300685 R3 0.980586 0.979945 0.979318 0.978702 0.978099 A1 80.749965 81.399940 82.049946 82.699952 83.349958 61 62 63 64 65 Eigenvalues -- -0.447831 -0.448568 -0.449279 -0.449965 -0.450625 R1 0.977509 0.976929 0.976360 0.975803 0.975256 R2 1.308161 1.315601 1.323003 1.330368 1.337696 R3 0.977508 0.976929 0.976360 0.975802 0.975256 A1 83.999962 84.649967 85.299971 85.949947 86.599953 66 67 68 69 70 Eigenvalues -- -0.451260 -0.451870 -0.452455 -0.453015 -0.453551 R1 0.974720 0.974193 0.973677 0.973169 0.972671 R2 1.344987 1.352239 1.359452 1.366627 1.373763 R3 0.974719 0.974193 0.973676 0.973169 0.972671 A1 87.249958 87.899963 88.549967 89.199971 89.849974 71 72 73 74 75 Eigenvalues -- -0.454062 -0.454549 -0.455013 -0.455452 -0.455867 R1 0.972183 0.971703 0.971231 0.970768 0.970313 R2 1.380859 1.387916 1.394933 1.401910 1.408846 R3 0.972182 0.971702 0.971231 0.970768 0.970313 A1 90.499977 91.149956 91.799961 92.449965 93.099969 76 77 78 79 80 Eigenvalues -- -0.456260 -0.456629 -0.456974 -0.457297 -0.457597 R1 0.969866 0.969427 0.968995 0.968570 0.968153 R2 1.415741 1.422595 1.429407 1.436178 1.442906 R3 0.969866 0.969427 0.968995 0.968571 0.968153 A1 93.749973 94.399976 95.049979 95.699982 96.349984 81 82 83 84 85 Eigenvalues -- -0.457875 -0.458130 -0.458364 -0.458575 -0.458764 R1 0.967742 0.967339 0.966941 0.966550 0.966165 R2 1.449592 1.456236 1.462836 1.469393 1.475906 R3 0.967742 0.967339 0.966941 0.966550 0.966165 A1 96.999966 97.649970 98.299973 98.949976 99.599979 86 87 88 89 90 Eigenvalues -- -0.458932 -0.459079 -0.459205 -0.459309 -0.459393 R1 0.965786 0.965413 0.965045 0.964683 0.964326 R2 1.482375 1.488800 1.495180 1.501515 1.507805 R3 0.965786 0.965413 0.965045 0.964683 0.964326 A1 100.249982 100.899984 101.549986 102.199988 102.849989 91 92 93 94 95 Eigenvalues -- -0.459457 -0.459500 -0.459523 -0.459526 -0.459509 R1 0.963974 0.963626 0.963284 0.962946 0.962613 R2 1.514049 1.520248 1.526400 1.532505 1.538564 R3 0.963973 0.963626 0.963284 0.962946 0.962613 A1 103.499975 104.149978 104.799980 105.449983 106.099985 96 97 98 99 100 Eigenvalues -- -0.459473 -0.459418 -0.459344 -0.459251 -0.459139 R1 0.962284 0.961959 0.961639 0.961322 0.961008 R2 1.544576 1.550540 1.556457 1.562325 1.568145 R3 0.962284 0.961959 0.961638 0.961321 0.961008 A1 106.749987 107.399989 108.049990 108.699991 109.349992 101 102 103 104 105 Eigenvalues -- -0.459010 -0.458862 -0.458697 -0.458514 -0.458314 R1 0.960699 0.960392 0.960089 0.959790 0.959493 R2 1.573916 1.579639 1.585312 1.590935 1.596509 R3 0.960699 0.960392 0.960090 0.959790 0.959494 A1 109.999994 110.649982 111.299984 111.949986 112.599988 106 107 108 109 110 Eigenvalues -- -0.458096 -0.457862 -0.457612 -0.457345 -0.457063 R1 0.959200 0.958909 0.958621 0.958336 0.958053 R2 1.602033 1.607506 1.612928 1.618299 1.623619 R3 0.959200 0.958909 0.958621 0.958336 0.958053 A1 113.249990 113.899991 114.549992 115.199993 115.849994 111 112 113 114 115 Eigenvalues -- -0.456765 -0.456451 -0.456123 -0.455780 -0.455422 R1 0.957772 0.957494 0.957218 0.956944 0.956672 R2 1.628887 1.634104 1.639268 1.644380 1.649439 R3 0.957772 0.957494 0.957218 0.956943 0.956671 A1 116.499995 117.149996 117.799996 118.449988 119.099989 116 117 118 119 120 Eigenvalues -- -0.455050 -0.454665 -0.454266 -0.453854 -0.453428 R1 0.956401 0.956133 0.955866 0.955601 0.955337 R2 1.654445 1.659398 1.664297 1.669143 1.673934 R3 0.956401 0.956132 0.955865 0.955600 0.955336 A1 119.749991 120.399992 121.049993 121.699994 122.349995 121 122 123 124 125 Eigenvalues -- -0.452991 -0.452541 -0.452080 -0.451607 -0.451123 R1 0.955075 0.954814 0.954554 0.954295 0.954038 R2 1.678671 1.683354 1.687982 1.692555 1.697073 R3 0.955074 0.954813 0.954553 0.954295 0.954037 A1 122.999996 123.649996 124.299997 124.949997 125.599998 126 127 128 129 130 Eigenvalues -- -0.450628 -0.450123 -0.449607 -0.449082 -0.448548 R1 0.953781 0.953526 0.953271 0.953017 0.952764 R2 1.701536 1.705942 1.710293 1.714588 1.718827 R3 0.953781 0.953526 0.953271 0.953018 0.952765 A1 126.249998 126.899998 127.549999 128.199994 128.849995 131 132 133 134 135 Eigenvalues -- -0.448005 -0.447454 -0.446894 -0.446326 -0.445752 R1 0.952512 0.952261 0.952010 0.951760 0.951511 R2 1.723010 1.727135 1.731204 1.735217 1.739172 R3 0.952513 0.952261 0.952011 0.951761 0.951511 A1 129.499996 130.149996 130.799997 131.449997 132.099998 136 137 138 139 140 Eigenvalues -- -0.445170 -0.444582 -0.443988 -0.443388 -0.442782 R1 0.951262 0.951014 0.950766 0.950519 0.950272 R2 1.743070 1.746910 1.750694 1.754419 1.758087 R3 0.951262 0.951014 0.950766 0.950519 0.950272 A1 132.749998 133.399998 134.049999 134.699999 135.349999 141 142 143 144 145 Eigenvalues -- -0.442172 -0.441558 -0.440939 -0.440317 -0.439692 R1 0.950026 0.949780 0.949535 0.949291 0.949047 R2 1.761698 1.765250 1.768745 1.772182 1.775561 R3 0.950026 0.949781 0.949536 0.949291 0.949047 A1 135.999999 136.649999 137.299999 137.950000 138.600000 146 147 148 149 150 Eigenvalues -- -0.439064 -0.438434 -0.437802 -0.437168 -0.436534 R1 0.948804 0.948561 0.948319 0.948078 0.947837 R2 1.778882 1.782145 1.785350 1.788497 1.791587 R3 0.948804 0.948561 0.948320 0.948078 0.947838 A1 139.249998 139.899998 140.549998 141.199999 141.849999 151 152 153 154 155 Eigenvalues -- -0.435899 -0.435265 -0.434630 -0.433997 -0.433365 R1 0.947598 0.947359 0.947122 0.946885 0.946649 R2 1.794618 1.797592 1.800508 1.803366 1.806167 R3 0.947598 0.947359 0.947122 0.946885 0.946649 A1 142.499999 143.149999 143.799999 144.449999 145.100000 156 157 158 159 160 Eigenvalues -- -0.432735 -0.432106 -0.431481 -0.430859 -0.430240 R1 0.946415 0.946182 0.945950 0.945720 0.945491 R2 1.808910 1.811596 1.814225 1.816796 1.819311 R3 0.946415 0.946181 0.945949 0.945719 0.945490 A1 145.750000 146.400000 147.050000 147.700000 148.350000 161 162 163 164 165 Eigenvalues -- -0.429625 -0.429015 -0.428410 -0.427810 -0.427216 R1 0.945264 0.945038 0.944815 0.944593 0.944374 R2 1.821769 1.824170 1.826515 1.828804 1.831037 R3 0.945263 0.945037 0.944814 0.944592 0.944373 A1 149.000000 149.650000 150.300000 150.950000 151.599999 166 167 168 169 170 Eigenvalues -- -0.426628 -0.426047 -0.425473 -0.424907 -0.424348 R1 0.944157 0.943942 0.943729 0.943519 0.943313 R2 1.833214 1.835335 1.837401 1.839412 1.841368 R3 0.944156 0.943941 0.943729 0.943519 0.943313 A1 152.250000 152.900000 153.550000 154.200000 154.850000 171 172 173 174 175 Eigenvalues -- -0.423798 -0.423257 -0.422725 -0.422202 -0.421690 R1 0.943108 0.942355 0.942176 0.941998 0.941825 R2 1.843270 1.844037 1.845865 1.847636 1.849355 R3 0.943109 0.942356 0.942176 0.941999 0.941825 A1 155.500000 156.149997 156.799998 157.449998 158.099999 176 177 178 179 180 Eigenvalues -- -0.421188 -0.420696 -0.420216 -0.419748 -0.419291 R1 0.941654 0.941487 0.941324 0.941165 0.941010 R2 1.851019 1.852631 1.854190 1.855696 1.857150 R3 0.941655 0.941488 0.941325 0.941166 0.941011 A1 158.749999 159.399999 160.049999 160.700000 161.350000 181 182 183 184 185 Eigenvalues -- -0.418847 -0.418415 -0.417996 -0.417590 -0.417198 R1 0.940860 0.940713 0.940571 0.940434 0.940301 R2 1.858552 1.859903 1.861202 1.862449 1.863646 R3 0.940860 0.940714 0.940572 0.940434 0.940302 A1 162.000000 162.650000 163.300000 163.950000 164.600000 186 187 188 189 190 Eigenvalues -- -0.416819 -0.416455 -0.416105 -0.415770 -0.415450 R1 0.940174 0.940051 0.939934 0.939821 0.939714 R2 1.864792 1.865888 1.866933 1.867929 1.868875 R3 0.940174 0.940051 0.939934 0.939821 0.939715 A1 165.250000 165.900000 166.549998 167.199999 167.849999 191 192 193 194 195 Eigenvalues -- -0.415145 -0.414855 -0.414581 -0.414323 -0.414081 R1 0.939613 0.939517 0.939427 0.939343 0.939265 R2 1.869771 1.870618 1.871417 1.872166 1.872867 R3 0.939613 0.939517 0.939427 0.939343 0.939265 A1 168.499999 169.149999 169.800000 170.450000 171.100000 196 197 198 199 200 Eigenvalues -- -0.413855 -0.413646 -0.413453 -0.413277 -0.413118 R1 0.939193 0.939127 0.939067 0.939013 0.938966 R2 1.873520 1.874124 1.874680 1.875189 1.875649 R3 0.939193 0.939127 0.939067 0.939013 0.938966 A1 171.750000 172.400000 173.050000 173.700000 174.350000 201 Eigenvalues -- -0.412976 R1 0.938925 R2 1.876063 R3 0.938925 A1 175.000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.634377 -0.000000 0.043520 2 8 0 0.216578 -0.000000 0.440326 3 1 0 1.098879 0.000000 0.761457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 O 0.938925 0.000000 3 H 1.876063 0.938925 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 168316.4571676 284.9491724 284.4675866 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.10387 -0.99786 -0.61894 -0.31396 -0.31356 Alpha virt. eigenvalues -- 0.01494 0.09497 0.15077 0.15230 0.15498 Alpha virt. eigenvalues -- 0.28960 0.39179 0.69027 0.99760 0.99869 Alpha virt. eigenvalues -- 1.04876 1.08053 1.11585 1.13678 1.47575 Alpha virt. eigenvalues -- 1.47577 1.56664 1.65302 1.65478 2.32258 Alpha virt. eigenvalues -- 2.38407 2.40239 2.42563 3.02273 4.04083 Alpha virt. eigenvalues -- 4.93742 4.94382 5.92524 6.71912 6.71912 Alpha virt. eigenvalues -- 6.93035 6.93656 7.38244 49.93328 Condensed to atoms (all electrons): 1 2 3 1 H 0.291435 0.366778 -0.008431 2 O 0.366778 7.966880 0.366778 3 H -0.008431 0.366778 0.291435 Mulliken charges: 1 1 H 0.350218 2 O -0.700436 3 H 0.350218 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 O -0.000000 Electronic spatial extent (au): = 28.3609 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0729 Y= -0.0000 Z= -0.1760 Tot= 0.1905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1783 YY= -7.9255 ZZ= -7.2629 XY= -0.0000 XZ= 1.9430 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9439 YY= -1.8033 ZZ= -1.1406 XY= -0.0000 XZ= 1.9430 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9463 YYY= -0.0000 ZZZ= -9.4829 XYY= -1.7269 XXY= -0.0000 XXZ= -0.6231 XZZ= 0.0496 YZZ= -0.0000 YYZ= -3.4647 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.8983 YYYY= -8.1234 ZZZZ= -16.4235 XXXY= -0.0000 XXXZ= 0.7340 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.9136 ZZZY= -0.0000 XXYY= -3.1780 XXZZ= -2.5160 YYZZ= -4.2386 XXYZ= 0.0000 YYXZ= -0.7938 ZZXY= 0.0000 N-N= 9.299652816390D+00 E-N=-1.994683778850D+02 KE= 7.616287276889D+01 B after Tr= -0.286490 0.000000 0.691650 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H O,1,B1 H,2,B2,1,A1 Variables: B1=0.93892514 B2=0.93892476 A1=174.99999999 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\H2O1\ESSELMAN\06-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\H2O water\\ 0,1\H,-0.6343774192,0.,0.0435196072\O,0.2165778318,0.,0.4403263386\H,1 .0988785656,0.,0.761457332\\Version=ES64L-G16RevC.01\HF=-76.3485777,-7 6.3513827,-76.35413,-76.3568197,-76.3594546,-76.3620361,-76.3645662,-7 6.3670462,-76.3694783,-76.3718644,-76.3742045,-76.3765008,-76.3787543, -76.3809661,-76.3831372,-76.3852687,-76.3873615,-76.3894163,-76.391433 9,-76.3934151,-76.3953606,-76.3972709,-76.3991465,-76.4009881,-76.4027 961,-76.4045709,-76.406313,-76.4080226,-76.4097003,-76.4113464,-76.412 961,-76.4145446,-76.4160972,-76.4176194,-76.4191113,-76.420573,-76.422 0048,-76.4234068,-76.4247793,-76.4261226,-76.4274366,-76.4287216,-76.4 299778,-76.4312053,-76.4324043,-76.4335749,-76.4347173,-76.4358316,-76 .436918,-76.4379766,-76.4390075,-76.440011,-76.4409872,-76.4419362,-76 .4428581,-76.4437532,-76.4446215,-76.4454633,-76.4462786,-76.4470677,- 76.4478307,-76.4485678,-76.4492791,-76.4499648,-76.450625,-76.4512601, -76.45187,-76.452455,-76.4530153,-76.453551,-76.4540623,-76.4545494,-7 6.4550125,-76.4554518,-76.4558675,-76.4562596,-76.4566285,-76.4569743, -76.4572972,-76.4575974,-76.4578751,-76.4581304,-76.4583636,-76.458574 9,-76.4587645,-76.4589325,-76.4590792,-76.4592047,-76.4593093,-76.4593 932,-76.4594566,-76.4594996,-76.4595226,-76.4595257,-76.4595091,-76.45 94732,-76.459418,-76.4593438,-76.4592509,-76.4591395,-76.4590098,-76.4 588622,-76.4586967,-76.4585137,-76.4583135,-76.4580963,-76.4578623,-76 .4576119,-76.4573453,-76.4570629,-76.4567648,-76.4564513,-76.4561229,- 76.4557797,-76.455422,-76.4550503,-76.4546648,-76.4542657,-76.4538535, -76.4534285,-76.452991,-76.4525413,-76.4520798,-76.4516068,-76.4511227 ,-76.4506279,-76.4501226,-76.4496074,-76.4490825,-76.4485483,-76.44800 52,-76.4474536,-76.4468939,-76.4463265,-76.4457517,-76.44517,-76.44458 18,-76.4439875,-76.4433875,-76.4427823,-76.4421722,-76.4415576,-76.440 9391,-76.440317,-76.4396918,-76.4390639,-76.4384337,-76.4378018,-76.43 71684,-76.4365342,-76.4358995,-76.4352647,-76.4346304,-76.433997,-76.4 333649,-76.4327345,-76.4321064,-76.431481,-76.4308588,-76.4302401,-76. 4296255,-76.4290153,-76.4284101,-76.4278102,-76.4272162,-76.4266284,-7 6.4260473,-76.4254734,-76.4249069,-76.4243485,-76.4237984,-76.4232565, -76.4227245,-76.4222021,-76.4216897,-76.4211877,-76.4206965,-76.420216 4,-76.4197478,-76.4192911,-76.4188466,-76.4184147,-76.4179957,-76.4175 9,-76.4171977,-76.4168193,-76.4164551,-76.4161052,-76.41577,-76.415449 8,-76.4151448,-76.4148552,-76.4145813,-76.4143232,-76.4140812,-76.4138 555,-76.4136462,-76.4134535,-76.4132775,-76.4131184,-76.4129762\RMSD=1 .786e-09,8.455e-09,8.349e-09,7.905e-09,7.487e-09,7.092e-09,6.716e-09,6 .359e-09,6.020e-09,5.514e-09,5.480e-09,5.996e-09,6.798e-09,7.494e-09,8 .062e-09,8.397e-09,8.822e-09,9.188e-09,9.495e-09,9.664e-09,9.902e-09,8 .440e-10,8.314e-10,8.123e-10,7.993e-10,7.861e-10,7.729e-10,7.599e-10,7 .436e-10,7.319e-10,7.207e-10,7.098e-10,6.991e-10,6.862e-10,6.767e-10,6 .674e-10,6.583e-10,6.492e-10,6.383e-10,6.300e-10,6.219e-10,6.140e-10,6 .064e-10,5.988e-10,5.901e-10,5.836e-10,5.773e-10,5.715e-10,5.662e-10,5 .612e-10,9.943e-09,9.834e-09,9.720e-09,9.602e-09,9.481e-09,9.357e-09,9 .227e-09,9.084e-09,8.958e-09,8.831e-09,8.703e-09,8.577e-09,8.449e-09,8 .324e-09,8.191e-09,8.074e-09,7.959e-09,7.848e-09,7.738e-09,7.633e-09,7 .533e-09,7.435e-09,7.336e-09,7.250e-09,7.169e-09,7.092e-09,7.021e-09,6 .955e-09,6.895e-09,6.841e-09,6.791e-09,6.745e-09,6.709e-09,6.680e-09,6 .658e-09,6.642e-09,6.634e-09,6.632e-09,6.637e-09,6.649e-09,6.667e-09,6 .693e-09,6.726e-09,6.767e-09,6.814e-09,6.867e-09,6.926e-09,6.992e-09,7 .063e-09,7.139e-09,7.220e-09,7.305e-09,7.399e-09,7.492e-09,7.589e-09,7 .688e-09,7.790e-09,7.893e-09,7.998e-09,8.103e-09,8.209e-09,8.315e-09,8 .421e-09,8.524e-09,8.639e-09,8.740e-09,8.840e-09,8.936e-09,9.030e-09,9 .120e-09,9.207e-09,9.290e-09,9.369e-09,9.443e-09,9.512e-09,9.576e-09,9 .635e-09,9.688e-09,9.733e-09,9.796e-09,9.829e-09,9.855e-09,9.875e-09,9 .887e-09,9.892e-09,9.890e-09,9.881e-09,9.864e-09,9.840e-09,9.807e-09,9 .767e-09,9.719e-09,9.663e-09,9.600e-09,9.528e-09,9.447e-09,9.390e-09,9 .291e-09,9.186e-09,9.072e-09,8.952e-09,8.824e-09,8.689e-09,8.548e-09,8 .399e-09,8.244e-09,8.083e-09,7.916e-09,7.743e-09,7.565e-09,7.382e-09,7 .193e-09,7.000e-09,6.803e-09,6.601e-09,6.424e-09,6.212e-09,5.999e-09,5 .784e-09,5.567e-09,5.349e-09,3.225e-09,2.713e-09,2.767e-09,2.821e-09,2 .874e-09,2.926e-09,2.978e-09,3.029e-09,3.080e-09,3.129e-09,3.177e-09,3 .224e-09,3.271e-09,3.315e-09,3.359e-09,3.401e-09,3.442e-09,3.481e-09,3 .519e-09,3.555e-09,3.590e-09,3.622e-09,3.654e-09,3.683e-09,3.710e-09,3 .736e-09,3.760e-09,3.782e-09,3.802e-09,3.820e-09\PG=CS [SG(H2O1)]\\@ The archive entry for this job was punched. ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 1 hours 18 minutes 58.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 32.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 18:47:52 2026.