Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110065/Gau-8697.inp" -scrdir="/scratch/webmo-13362/110065/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8698. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-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 C2v coordinate scan 45 º to 175 º --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Variables: B1 0.90421 B2 0.97184 A1 45. The following ModRedundant input section has been read: A 2 1 3 S 100 1.3000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9042 estimate D2E/DX2 ! ! R2 R(1,3) 0.9718 estimate D2E/DX2 ! ! A1 A(2,1,3) 45.0 Scan ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of optimizations in scan= 101 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.904214 3 1 0 0.687192 0.000000 0.687192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.904214 0.000000 3 H 0.971836 0.720646 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1956.1289634 374.8982252 314.6034848 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.7722866440 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.61D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.2634875836 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15604 -1.11023 -0.51053 -0.38664 -0.30987 Alpha virt. eigenvalues -- 0.01743 0.17977 0.67431 0.86429 0.87898 Alpha virt. eigenvalues -- 0.87956 1.06113 1.11036 1.70682 1.78192 Alpha virt. eigenvalues -- 1.78965 2.30706 2.58723 3.43828 Condensed to atoms (all electrons): 1 2 3 1 O 8.343357 0.149515 0.152263 2 H 0.149515 0.632723 -0.113188 3 H 0.152263 -0.113188 0.646739 Mulliken charges: 1 1 O -0.645136 2 H 0.330950 3 H 0.314186 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.2095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9940 Y= 0.0000 Z= 2.4657 Tot= 2.6585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1617 YY= -7.1070 ZZ= -4.1052 XY= 0.0000 XZ= 1.0883 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3704 YY= -1.3157 ZZ= 1.6861 XY= 0.0000 XZ= 1.0883 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8109 YYY= 0.0000 ZZZ= -0.4315 XYY= -0.3319 XXY= 0.0000 XXZ= -0.3424 XZZ= 0.3622 YZZ= 0.0000 YYZ= -0.6842 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.3997 YYYY= -5.1096 ZZZZ= -6.0320 XXXY= 0.0000 XXXZ= -0.1575 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0946 ZZZY= 0.0000 XXYY= -1.9516 XXZZ= -2.0215 YYZZ= -2.0974 XXYZ= 0.0000 YYXZ= -0.1362 ZZXY= 0.0000 N-N= 9.772286643992D+00 E-N=-1.998179812479D+02 KE= 7.614021825157D+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 8 0.002116089 0.000000000 -0.090378522 2 1 -0.220854427 0.000000000 0.162221866 3 1 0.218738337 0.000000000 -0.071843344 ------------------------------------------------------------------- Cartesian Forces: Max 0.220854427 RMS 0.123050709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.377365710 RMS 0.244615650 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.69435 R2 0.00000 0.53004 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.53004 0.694351000.00000 RFO step: Lambda=-5.36651660D-02 EMin= 5.30035572D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10150491 RMS(Int)= 0.00974389 Iteration 2 RMS(Cart)= 0.00755270 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00001606 RMS(Int)= 0.00000000 Iteration 4 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 1.70872 0.16223 0.00000 0.21687 0.21687 1.92559 R2 1.83650 0.10387 0.00000 0.17794 0.17794 2.01445 A1 0.78540 0.37737 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.162226 0.000450 NO RMS Force 0.136209 0.000300 NO Maximum Displacement 0.117700 0.001800 NO RMS Displacement 0.106630 0.001200 NO Predicted change in Energy=-2.894427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017836 0.000000 -0.062284 2 1 0 -0.025341 0.000000 0.956667 3 1 0 0.730368 0.000000 0.697023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.018979 0.000000 3 H 1.066000 0.799069 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1578.6345488 304.0273679 254.9305866 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7881199927 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.12D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= -0.021722 0.000000 -0.083191 Rot= 0.999995 0.000000 0.003108 0.000000 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.2929178944 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.035755566 0.000000000 0.053874702 2 1 -0.145610641 0.000000000 0.032601110 3 1 0.109855075 0.000000000 -0.086475812 ------------------------------------------------------------------- Cartesian Forces: Max 0.145610641 RMS 0.071486159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.279907677 RMS 0.163016132 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-02 DEPred=-2.89D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4160D-01 Trust test= 1.02D+00 RLast= 2.81D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.61470 R2 -0.02676 0.52917 A1 0.28733 0.19750 0.37783 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.52149 0.622381000.00000 RFO step: Lambda=-3.02059880D-05 EMin= 5.21491774D-01 Quartic linear search produced a step of 0.39852. Iteration 1 RMS(Cart)= 0.04260488 RMS(Int)= 0.00003125 Iteration 2 RMS(Cart)= 0.00004279 RMS(Int)= 0.00000000 Iteration 3 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 1.92559 0.03368 0.08643 0.00398 0.09041 2.01600 R2 2.01445 0.01551 0.07091 -0.00579 0.06513 2.07957 A1 0.78540 0.27991 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.033675 0.000450 NO RMS Force 0.026215 0.000300 NO Maximum Displacement 0.047439 0.001800 NO RMS Displacement 0.042621 0.001200 NO Predicted change in Energy=-5.775914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.023410 0.000000 -0.087388 2 1 0 -0.035365 0.000000 0.979366 3 1 0 0.745966 0.000000 0.699428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.066820 0.000000 3 H 1.100463 0.829966 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1459.4153618 281.5314990 236.0045581 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.4527883252 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.32D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= -0.006665 0.000000 -0.033551 Rot= 0.999999 0.000000 0.001621 0.000000 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.2947610365 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.042006729 0.000000000 0.085875784 2 1 -0.121919098 0.000000000 0.001416045 3 1 0.079912369 0.000000000 -0.087291828 ------------------------------------------------------------------- Cartesian Forces: Max 0.121919098 RMS 0.064988321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.245737589 RMS 0.141936051 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.84D-03 DEPred=-5.78D-04 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3426D-01 Trust test= 3.19D+00 RLast= 1.11D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.42398 R2 -0.11422 0.49714 A1 0.23543 0.19786 0.43712 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.34062 0.580501000.00000 RFO step: Lambda=-8.30598415D-05 EMin= 3.40623959D-01 Quartic linear search produced a step of -0.04733. Iteration 1 RMS(Cart)= 0.00619884 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 3 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 2.01600 0.00278 -0.00428 0.00695 0.00267 2.01867 R2 2.07957 -0.00654 -0.00308 -0.00974 -0.01282 2.06676 A1 0.78540 0.24574 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.006544 0.000450 NO RMS Force 0.005028 0.000300 NO Maximum Displacement 0.006607 0.001800 NO RMS Displacement 0.006198 0.001200 NO Predicted change in Energy=-4.504664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020558 0.000000 -0.086755 2 1 0 -0.034720 0.000000 0.981384 3 1 0 0.742470 0.000000 0.696778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.068233 0.000000 3 H 1.093680 0.827662 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1466.0614058 282.9923778 237.2049431 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.4731739571 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.31D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.004093 0.000000 0.000666 Rot= 1.000000 0.000000 0.000866 0.000000 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.2948372888 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.039808423 0.000000000 0.085252150 2 1 -0.122939624 0.000000000 0.001447947 3 1 0.083131201 0.000000000 -0.086700097 ------------------------------------------------------------------- Cartesian Forces: Max 0.122939624 RMS 0.065316827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.248108741 RMS 0.143276395 Search for a local minimum. Step number 4 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.63D-05 DEPred=-4.50D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 8.4853D-01 3.9279D-02 Trust test= 1.69D+00 RLast= 1.31D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.33368 R2 0.09257 0.20861 A1 0.29170 0.24573 0.56348 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15943 0.382861000.00000 RFO step: Lambda=-3.88796602D-05 EMin= 1.59432392D-01 Quartic linear search produced a step of 1.89599. Iteration 1 RMS(Cart)= 0.01524169 RMS(Int)= 0.00007112 Iteration 2 RMS(Cart)= 0.00008559 RMS(Int)= 0.00000000 Iteration 3 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 2.01867 0.00308 0.00506 0.01112 0.01618 2.03485 R2 2.06676 -0.00412 -0.02430 -0.00135 -0.02566 2.04110 A1 0.78540 0.24811 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.003635 0.000300 NO Maximum Displacement 0.014142 0.001800 NO RMS Displacement 0.015239 0.001200 NO Predicted change in Energy=-8.153187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013906 0.000000 -0.087737 2 1 0 -0.034208 0.000000 0.988867 3 1 0 0.735306 0.000000 0.690275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.076795 0.000000 3 H 1.080103 0.825415 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1472.0672756 284.3906972 238.3445806 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.4920599517 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.009679 0.000000 -0.001781 Rot= 0.999997 0.000000 0.002362 0.000000 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.2949221362 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034526635 0.000000000 0.086049396 2 1 -0.123064604 0.000000000 -0.001129934 3 1 0.088537969 0.000000000 -0.084919461 ------------------------------------------------------------------- Cartesian Forces: Max 0.123064604 RMS 0.065653169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.250408680 RMS 0.144575227 Search for a local minimum. Step number 5 out of a maximum of 20 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.48D-05 DEPred=-8.15D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 8.4853D-01 9.1000D-02 Trust test= 1.04D+00 RLast= 3.03D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26818 R2 0.09560 0.23023 A1 0.22242 0.22990 0.46011 ITU= 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.15174 0.346681000.00000 RFO step: Lambda=-4.26385774D-06 EMin= 1.51739840D-01 Quartic linear search produced a step of 0.08917. Iteration 1 RMS(Cart)= 0.00226068 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 3 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 2.03485 0.00119 0.00144 0.00329 0.00473 2.03958 R2 2.04110 0.00024 -0.00229 0.00142 -0.00086 2.04023 A1 0.78540 0.25041 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.001193 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.002988 0.001800 NO RMS Displacement 0.002261 0.001200 NO Predicted change in Energy=-2.735731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013320 0.000000 -0.088644 2 1 0 -0.034479 0.000000 0.990449 3 1 0 0.734991 0.000000 0.689601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.079300 0.000000 3 H 1.079645 0.826192 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1469.2635456 283.8531169 237.8934876 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.4839954429 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.31D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000893 0.000000 -0.001270 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.2949252372 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034114374 0.000000000 0.086939056 2 1 -0.122347492 0.000000000 -0.002220749 3 1 0.088233118 0.000000000 -0.084718307 ------------------------------------------------------------------- Cartesian Forces: Max 0.122347492 RMS 0.065539051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249570259 RMS 0.144089502 Search for a local minimum. Step number 6 out of a maximum of 20 on scan point 1 out of 101 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 3 4 5 6 DE= -3.10D-06 DEPred=-2.74D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.81D-03 DXNew= 8.4853D-01 1.4432D-02 Trust test= 1.13D+00 RLast= 4.81D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.22761 R2 0.07512 0.22780 A1 0.21698 0.21793 0.47231 ITU= 1 1 1 1 Eigenvalues --- 0.15259 0.302821000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.96958737D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.21317 -0.21317 Iteration 1 RMS(Cart)= 0.00032589 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 2.03958 0.00018 0.00101 -0.00026 0.00075 2.04033 R2 2.04023 0.00009 -0.00018 0.00031 0.00012 2.04036 A1 0.78540 0.24957 0.00000 0.00000 0.00000 0.78540 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000141 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-7.317270D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0796 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 45.0 -DE/DX = 0.2496 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01795273 RMS(Int)= 0.00010720 Iteration 2 RMS(Cart)= 0.00007036 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.012126 0.000000 -0.085863 2 1 0 -0.045629 0.000000 0.993315 3 1 0 0.744947 0.000000 0.683953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.079698 0.000000 3 H 1.079711 0.848949 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1391.5491840 286.4535937 237.5528038 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.4651403397 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001592 0.000000 0.003671 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3004096071 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.036098640 0.000000000 0.092232103 2 1 -0.114679896 0.000000000 -0.008306029 3 1 0.078581257 0.000000000 -0.083926073 ------------------------------------------------------------------- Cartesian Forces: Max 0.114679896 RMS 0.063463849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.234391752 RMS 0.135381492 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.22761 R2 0.07512 0.22780 A1 0.21698 0.21793 0.47231 ITU= 0 Eigenvalues --- 0.15259 0.302821000.00000 RFO step: Lambda=-1.48370723D-04 EMin= 1.52588719D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00844003 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 2.04033 -0.00474 0.00000 -0.01566 -0.01566 2.02467 R2 2.04036 -0.00474 0.00000 -0.01563 -0.01563 2.02472 A1 0.80809 0.23439 0.00000 0.00000 0.00000 0.80809 Item Value Threshold Converged? Maximum Force 0.004742 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.008936 0.001800 NO RMS Displacement 0.008440 0.001200 NO Predicted change in Energy=-7.422171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.010280 0.000000 -0.081134 2 1 0 -0.043522 0.000000 0.989759 3 1 0 0.740994 0.000000 0.682781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.071409 0.000000 3 H 1.071438 0.842438 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1413.1417391 290.8984705 241.2388911 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5305639677 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.24D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002440 0.000000 0.006255 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3004843954 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034073733 0.000000000 0.087045052 2 1 -0.118841398 0.000000000 -0.003686190 3 1 0.084767665 0.000000000 -0.083358861 ------------------------------------------------------------------- Cartesian Forces: Max 0.118841398 RMS 0.064125730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.240722511 RMS 0.138981206 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 2 out of 101 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-05 DEPred=-7.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6389D-02 Trust test= 1.01D+00 RLast= 2.21D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.22788 R2 0.07531 0.22791 A1 0.20187 0.20270 0.42992 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.303201000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588834D-01 Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.00000883 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 2.02467 0.00000 0.00001 0.00001 0.00002 2.02469 R2 2.02472 0.00000 0.00001 -0.00001 0.00000 2.02473 A1 0.80809 0.24072 0.00000 0.00000 0.00000 0.80809 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000012 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.459769D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0714 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0714 -DE/DX = 0.0 ! ! A1 A(2,1,3) 46.3 -DE/DX = 0.2407 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01776170 RMS(Int)= 0.00010638 Iteration 2 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.009103 0.000000 -0.078133 2 1 0 -0.054494 0.000000 0.992325 3 1 0 0.750789 0.000000 0.677213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.071420 0.000000 3 H 1.071440 0.864741 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1341.1887190 293.7757701 240.9891783 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5143180325 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.22D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001558 0.000000 0.003970 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3057887182 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.035965092 0.000000000 0.091889946 2 1 -0.111896963 0.000000000 -0.009197322 3 1 0.075931872 0.000000000 -0.082692623 ------------------------------------------------------------------- Cartesian Forces: Max 0.111896963 RMS 0.062313268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.227136380 RMS 0.131187491 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.22788 R2 0.07531 0.22791 A1 0.20187 0.20270 0.42992 ITU= 0 Eigenvalues --- 0.15259 0.303201000.00000 RFO step: Lambda=-1.30348034D-04 EMin= 1.52588834D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00795603 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 2.02469 -0.00445 0.00000 -0.01466 -0.01466 2.01003 R2 2.02473 -0.00445 0.00000 -0.01465 -0.01465 2.01007 A1 0.83078 0.22714 0.00000 0.00000 0.00000 0.83078 Item Value Threshold Converged? Maximum Force 0.004447 0.000450 NO RMS Force 0.004446 0.000300 NO Maximum Displacement 0.008327 0.001800 NO RMS Displacement 0.007956 0.001200 NO Predicted change in Energy=-6.520204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.007380 0.000000 -0.073726 2 1 0 -0.052441 0.000000 0.988980 3 1 0 0.747013 0.000000 0.676152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.063661 0.000000 3 H 1.063686 0.858481 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1360.8211296 298.0760795 244.5167940 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5764082170 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.18D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002279 0.000000 0.005829 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3058519692 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033942854 0.000000000 0.086717722 2 1 -0.115675100 0.000000000 -0.004737271 3 1 0.081732245 0.000000000 -0.081980451 ------------------------------------------------------------------- Cartesian Forces: Max 0.115675100 RMS 0.062783761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.232697885 RMS 0.134348258 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 3 out of 101 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= -6.33D-05 DEPred=-6.52D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.2189D-02 Trust test= 9.70D-01 RLast= 2.07D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.23372 R2 0.08116 0.23378 A1 0.18927 0.19014 0.38857 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.314911000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588824D-01 Quartic linear search produced a step of -0.03590. Iteration 1 RMS(Cart)= 0.00028561 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 2.01003 0.00017 0.00053 0.00000 0.00052 2.01055 R2 2.01007 0.00017 0.00053 0.00000 0.00053 2.01060 A1 0.83078 0.23270 0.00000 0.00000 0.00000 0.83078 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-9.141950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0637 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0637 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 47.6 -DE/DX = 0.2327 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01758332 RMS(Int)= 0.00010563 Iteration 2 RMS(Cart)= 0.00007022 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.006244 0.000000 -0.070821 2 1 0 -0.063373 0.000000 0.991582 3 1 0 0.756808 0.000000 0.670645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.063938 0.000000 3 H 1.063965 0.880737 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1292.9136793 300.9628025 244.1336759 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5587481364 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.16D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001503 0.000000 0.003842 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3109839345 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.035796745 0.000000000 0.091458617 2 1 -0.109098463 0.000000000 -0.010042374 3 1 0.073301718 0.000000000 -0.081416243 ------------------------------------------------------------------- Cartesian Forces: Max 0.109098463 RMS 0.061147505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220111440 RMS 0.127126975 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.23372 R2 0.08116 0.23378 A1 0.18927 0.19014 0.38857 ITU= 0 Eigenvalues --- 0.15259 0.314911000.00000 RFO step: Lambda=-1.10334550D-04 EMin= 1.52588824D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00722843 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 2.01055 -0.00417 0.00000 -0.01323 -0.01323 1.99732 R2 2.01060 -0.00417 0.00000 -0.01323 -0.01323 1.99737 A1 0.85347 0.22011 0.00000 0.00000 0.00000 0.85347 Item Value Threshold Converged? Maximum Force 0.004169 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.007479 0.001800 NO RMS Displacement 0.007228 0.001200 NO Predicted change in Energy=-5.518660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004695 0.000000 -0.066864 2 1 0 -0.061448 0.000000 0.988546 3 1 0 0.753335 0.000000 0.669723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.056935 0.000000 3 H 1.056963 0.874940 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1310.1028981 304.9640870 247.3794201 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6154543334 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.12D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002048 0.000000 0.005235 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3110376833 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033868394 0.000000000 0.086529667 2 1 -0.112408274 0.000000000 -0.005906111 3 1 0.078539881 0.000000000 -0.080623557 ------------------------------------------------------------------- Cartesian Forces: Max 0.112408274 RMS 0.061439785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.224819361 RMS 0.129799569 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 4 out of 101 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= -5.37D-05 DEPred=-5.52D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6145D-02 Trust test= 9.74D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.23904 R2 0.08650 0.23913 A1 0.17744 0.17831 0.35437 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.325581000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588822D-01 Quartic linear search produced a step of -0.03174. Iteration 1 RMS(Cart)= 0.00022946 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 1.99732 0.00014 0.00042 0.00000 0.00042 1.99774 R2 1.99737 0.00014 0.00042 0.00000 0.00042 1.99779 A1 0.85347 0.22482 0.00000 0.00000 0.00000 0.85347 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000140 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-5.999091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0569 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.057 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 48.9 -DE/DX = 0.2248 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01741590 RMS(Int)= 0.00010496 Iteration 2 RMS(Cart)= 0.00007022 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.003523 0.000000 -0.063869 2 1 0 -0.072260 0.000000 0.991051 3 1 0 0.762976 0.000000 0.664224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.057157 0.000000 3 H 1.057185 0.896903 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1246.7269232 308.0448739 247.0123516 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.5989596308 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.10D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001550 0.000000 0.003961 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3160039586 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.035594989 0.000000000 0.090945628 2 1 -0.106291120 0.000000000 -0.010843498 3 1 0.070696131 0.000000000 -0.080102130 ------------------------------------------------------------------- Cartesian Forces: Max 0.106291120 RMS 0.059970167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.213298638 RMS 0.123189392 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.23904 R2 0.08650 0.23913 A1 0.17744 0.17831 0.35437 ITU= 0 Eigenvalues --- 0.15259 0.325581000.00000 RFO step: Lambda=-9.38660985D-05 EMin= 1.52588822D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00659922 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 1.99774 -0.00391 0.00000 -0.01200 -0.01200 1.98573 R2 1.99779 -0.00391 0.00000 -0.01201 -0.01201 1.98578 A1 0.87616 0.21330 0.00000 0.00000 0.00000 0.87616 Item Value Threshold Converged? Maximum Force 0.003910 0.000450 NO RMS Force 0.003910 0.000300 NO Maximum Displacement 0.006749 0.001800 NO RMS Displacement 0.006599 0.001200 NO Predicted change in Energy=-4.694658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002125 0.000000 -0.060298 2 1 0 -0.070450 0.000000 0.988284 3 1 0 0.759767 0.000000 0.663420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050805 0.000000 3 H 1.050832 0.891513 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1261.8462524 311.7806012 250.0079243 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6509432308 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.07D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001850 0.000000 0.004724 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3160497931 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033758580 0.000000000 0.086254489 2 1 -0.109210353 0.000000000 -0.006997251 3 1 0.075451773 0.000000000 -0.079257238 ------------------------------------------------------------------- Cartesian Forces: Max 0.109210353 RMS 0.060120269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.217304653 RMS 0.125460938 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 5 out of 101 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= -4.58D-05 DEPred=-4.69D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0931D-02 Trust test= 9.76D-01 RLast= 1.70D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.24406 R2 0.09151 0.24415 A1 0.16642 0.16729 0.32591 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.335611000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588822D-01 Quartic linear search produced a step of -0.02903. Iteration 1 RMS(Cart)= 0.00019157 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 1.98573 0.00012 0.00035 0.00000 0.00035 1.98608 R2 1.98578 0.00012 0.00035 0.00000 0.00035 1.98613 A1 0.87616 0.21730 0.00000 0.00000 0.00000 0.87616 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.240249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0508 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0508 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 50.2 -DE/DX = 0.2173 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01725796 RMS(Int)= 0.00010435 Iteration 2 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000922 0.000000 -0.057224 2 1 0 -0.081152 0.000000 0.990699 3 1 0 0.769266 0.000000 0.657930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.050990 0.000000 3 H 1.051016 0.913207 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1202.6078894 315.0510600 249.6495609 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6354291326 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.05D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001592 0.000000 0.004067 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3208564354 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.035361171 0.000000000 0.090353017 2 1 -0.103479205 0.000000000 -0.011599980 3 1 0.068118034 0.000000000 -0.078753038 ------------------------------------------------------------------- Cartesian Forces: Max 0.103479205 RMS 0.058782738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.206677878 RMS 0.119363111 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.24406 R2 0.09151 0.24415 A1 0.16642 0.16729 0.32591 ITU= 0 Eigenvalues --- 0.15259 0.335611000.00000 RFO step: Lambda=-8.01667604D-05 EMin= 1.52588822D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00604571 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 1.98608 -0.00367 0.00000 -0.01092 -0.01092 1.97516 R2 1.98613 -0.00367 0.00000 -0.01093 -0.01093 1.97520 A1 0.89884 0.20668 0.00000 0.00000 0.00000 0.89884 Item Value Threshold Converged? Maximum Force 0.003669 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.006109 0.001800 NO RMS Displacement 0.006046 0.001200 NO Predicted change in Energy=-4.009295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000345 0.000000 -0.053991 2 1 0 -0.079445 0.000000 0.988169 3 1 0 0.766293 0.000000 0.657228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.045210 0.000000 3 H 1.045231 0.908182 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1215.9509922 318.5465958 252.4194578 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6832026328 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 3.02D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001676 0.000000 0.004276 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3208956623 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033615377 0.000000000 0.085896502 2 1 -0.106068317 0.000000000 -0.008018261 3 1 0.072452940 0.000000000 -0.077878241 ------------------------------------------------------------------- Cartesian Forces: Max 0.106068317 RMS 0.058819339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210100209 RMS 0.121301441 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 6 out of 101 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= -3.92D-05 DEPred=-4.01D-05 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 8.4853D-01 4.6360D-02 Trust test= 9.78D-01 RLast= 1.55D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.24876 R2 0.09623 0.24887 A1 0.15616 0.15703 0.30214 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.345051000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588823D-01 Quartic linear search produced a step of -0.02661. Iteration 1 RMS(Cart)= 0.00016088 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 1.97516 0.00010 0.00029 0.00000 0.00029 1.97545 R2 1.97520 0.00010 0.00029 0.00000 0.00029 1.97549 A1 0.89884 0.21010 0.00000 0.00000 0.00000 0.89884 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.025237D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0452 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0452 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 51.5 -DE/DX = 0.2101 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01710825 RMS(Int)= 0.00010379 Iteration 2 RMS(Cart)= 0.00007034 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001577 0.000000 -0.050841 2 1 0 -0.090044 0.000000 0.990500 3 1 0 0.775658 0.000000 0.651747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.045363 0.000000 3 H 1.045385 0.929620 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1160.5148258 322.0083881 252.0672223 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6685730040 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.99D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001631 0.000000 0.004167 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3255479871 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.035095446 0.000000000 0.089680752 2 1 -0.100664499 0.000000000 -0.012311259 3 1 0.065569054 0.000000000 -0.077369494 ------------------------------------------------------------------- Cartesian Forces: Max 0.100664499 RMS 0.057585275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200228063 RMS 0.115635920 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.24876 R2 0.09623 0.24887 A1 0.15616 0.15703 0.30214 ITU= 0 Eigenvalues --- 0.15259 0.345051000.00000 RFO step: Lambda=-6.87323270D-05 EMin= 1.52588823D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00555683 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 1.97545 -0.00344 0.00000 -0.00997 -0.00997 1.96548 R2 1.97549 -0.00345 0.00000 -0.00999 -0.00999 1.96551 A1 0.92153 0.20023 0.00000 0.00000 0.00000 0.92153 Item Value Threshold Converged? Maximum Force 0.003445 0.000450 NO RMS Force 0.003444 0.000300 NO Maximum Displacement 0.005547 0.001800 NO RMS Displacement 0.005557 0.001200 NO Predicted change in Energy=-3.437301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002729 0.000000 -0.047905 2 1 0 -0.088432 0.000000 0.988179 3 1 0 0.772895 0.000000 0.651132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.040087 0.000000 3 H 1.040101 0.924925 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1172.3287454 325.2864000 254.6332403 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7125838657 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.97D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001523 0.000000 0.003883 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3255816810 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033438154 0.000000000 0.085452788 2 1 -0.102973628 0.000000000 -0.008970913 3 1 0.069535474 0.000000000 -0.076481875 ------------------------------------------------------------------- Cartesian Forces: Max 0.102973628 RMS 0.057531628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203163326 RMS 0.117296423 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 7 out of 101 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= -3.37D-05 DEPred=-3.44D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2337D-02 Trust test= 9.80D-01 RLast= 1.41D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.25319 R2 0.10067 0.25332 A1 0.14664 0.14751 0.28224 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.353921000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588826D-01 Quartic linear search produced a step of -0.02446. Iteration 1 RMS(Cart)= 0.00013592 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 1.96548 0.00009 0.00024 0.00000 0.00024 1.96572 R2 1.96551 0.00009 0.00024 0.00000 0.00024 1.96575 A1 0.92153 0.20316 0.00000 0.00000 0.00000 0.92153 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.180365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0401 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0401 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 52.8 -DE/DX = 0.2032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01696570 RMS(Int)= 0.00010328 Iteration 2 RMS(Cart)= 0.00007045 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003990 0.000000 -0.044682 2 1 0 -0.098932 0.000000 0.990429 3 1 0 0.782134 0.000000 0.645659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.040215 0.000000 3 H 1.040231 0.946120 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1120.3910636 328.9421006 254.2850733 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.6987559564 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.95D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001668 0.000000 0.004263 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3300843169 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034797616 0.000000000 0.088927580 2 1 -0.097847536 0.000000000 -0.012976789 3 1 0.063049920 0.000000000 -0.075950791 ------------------------------------------------------------------- Cartesian Forces: Max 0.097847536 RMS 0.056377045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193928707 RMS 0.111995958 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.25319 R2 0.10067 0.25332 A1 0.14664 0.14751 0.28224 ITU= 0 Eigenvalues --- 0.15259 0.353921000.00000 RFO step: Lambda=-5.91672989D-05 EMin= 1.52588826D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00512345 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 1.96572 -0.00323 0.00000 -0.00913 -0.00913 1.95659 R2 1.96575 -0.00324 0.00000 -0.00915 -0.00915 1.95660 A1 0.94422 0.19393 0.00000 0.00000 0.00000 0.94422 Item Value Threshold Converged? Maximum Force 0.003238 0.000450 NO RMS Force 0.003236 0.000300 NO Maximum Displacement 0.005052 0.001800 NO RMS Displacement 0.005123 0.001200 NO Predicted change in Energy=-2.958365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.005039 0.000000 -0.042009 2 1 0 -0.097407 0.000000 0.988293 3 1 0 0.779560 0.000000 0.645122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.035382 0.000000 3 H 1.035389 0.941720 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1130.8843879 332.0228965 256.6666487 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7393962927 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.92D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001388 0.000000 0.003537 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3301133642 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033226280 0.000000000 0.084920069 2 1 -0.099918447 0.000000000 -0.009856669 3 1 0.066692167 0.000000000 -0.075063400 ------------------------------------------------------------------- Cartesian Forces: Max 0.099918447 RMS 0.056252025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.196456191 RMS 0.113424052 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 8 out of 101 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= -2.90D-05 DEPred=-2.96D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.4853D-01 3.8783D-02 Trust test= 9.82D-01 RLast= 1.29D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.25736 R2 0.10484 0.25751 A1 0.13782 0.13868 0.26551 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.362271000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588829D-01 Quartic linear search produced a step of -0.02254. Iteration 1 RMS(Cart)= 0.00011550 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 1.95659 0.00008 0.00021 0.00000 0.00021 1.95679 R2 1.95660 0.00008 0.00021 0.00000 0.00021 1.95681 A1 0.94422 0.19646 0.00000 0.00000 0.00000 0.94422 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.586884D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0354 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0354 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 54.1 -DE/DX = 0.1965 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01682940 RMS(Int)= 0.00010281 Iteration 2 RMS(Cart)= 0.00007060 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.006327 0.000000 -0.038715 2 1 0 -0.107812 0.000000 0.990466 3 1 0 0.788676 0.000000 0.639656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.035491 0.000000 3 H 1.035499 0.962683 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1082.1699759 335.8759513 256.3209436 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7262989876 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.90D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001705 0.000000 0.004356 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3344703198 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034467362 0.000000000 0.088091631 2 1 -0.095028316 0.000000000 -0.013596013 3 1 0.060560954 0.000000000 -0.074495618 ------------------------------------------------------------------- Cartesian Forces: Max 0.095028316 RMS 0.055156941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187760872 RMS 0.108432261 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.25736 R2 0.10484 0.25751 A1 0.13782 0.13868 0.26551 ITU= 0 Eigenvalues --- 0.15259 0.362271000.00000 RFO step: Lambda=-5.11234185D-05 EMin= 1.52588829D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00473810 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 1.95679 -0.00304 0.00000 -0.00839 -0.00839 1.94840 R2 1.95681 -0.00304 0.00000 -0.00840 -0.00840 1.94840 A1 0.96691 0.18776 0.00000 0.00000 0.00000 0.96691 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.003043 0.000300 NO Maximum Displacement 0.004615 0.001800 NO RMS Displacement 0.004738 0.001200 NO Predicted change in Energy=-2.556171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007285 0.000000 -0.036273 2 1 0 -0.106366 0.000000 0.988493 3 1 0 0.786273 0.000000 0.639186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.031049 0.000000 3 H 1.031051 0.958551 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1091.5196600 338.7778375 258.5354939 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7639144604 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.88D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001267 0.000000 0.003230 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3344954548 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.032979122 0.000000000 0.084295023 2 1 -0.096895961 0.000000000 -0.010676693 3 1 0.063916838 0.000000000 -0.073618330 ------------------------------------------------------------------- Cartesian Forces: Max 0.096895961 RMS 0.054975867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189945931 RMS 0.109665348 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 9 out of 101 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= -2.51D-05 DEPred=-2.56D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 8.4853D-01 3.5633D-02 Trust test= 9.83D-01 RLast= 1.19D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26131 R2 0.10878 0.26143 A1 0.12966 0.13050 0.25143 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.370151000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588824D-01 Quartic linear search produced a step of -0.02084. Iteration 1 RMS(Cart)= 0.00009872 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 1.94840 0.00007 0.00017 0.00000 0.00018 1.94858 R2 1.94840 0.00007 0.00018 0.00000 0.00017 1.94858 A1 0.96691 0.18995 0.00000 0.00000 0.00000 0.96691 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.166423D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.031 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0311 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 55.4 -DE/DX = 0.1899 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01669854 RMS(Int)= 0.00010238 Iteration 2 RMS(Cart)= 0.00007076 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.008601 0.000000 -0.032912 2 1 0 -0.116680 0.000000 0.990592 3 1 0 0.795271 0.000000 0.633726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.031142 0.000000 3 H 1.031143 0.979290 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1045.7786952 342.8324693 258.1909908 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7514859660 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.86D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001740 0.000000 0.004446 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3387101923 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.034104312 0.000000000 0.087170726 2 1 -0.092206753 0.000000000 -0.014168188 3 1 0.058102441 0.000000000 -0.073002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.092206753 RMS 0.053923739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.181707722 RMS 0.104935077 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.26131 R2 0.10878 0.26143 A1 0.12966 0.13050 0.25143 ITU= 0 Eigenvalues --- 0.15259 0.370151000.00000 RFO step: Lambda=-4.43478723D-05 EMin= 1.52588824D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00439446 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 1.94858 -0.00286 0.00000 -0.00774 -0.00774 1.94084 R2 1.94858 -0.00287 0.00000 -0.00774 -0.00774 1.94084 A1 0.98960 0.18171 0.00000 0.00000 0.00000 0.98960 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.004251 0.001800 NO RMS Displacement 0.004394 0.001200 NO Predicted change in Energy=-2.217394D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.009477 0.000000 -0.030675 2 1 0 -0.115307 0.000000 0.988765 3 1 0 0.793022 0.000000 0.633316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.027048 0.000000 3 H 1.027047 0.975400 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1054.1352316 345.5719514 260.2541256 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7863817798 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.84D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001159 0.000000 0.002959 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3387320245 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.032695944 0.000000000 0.083574663 2 1 -0.093900369 0.000000000 -0.011432004 3 1 0.061204424 0.000000000 -0.072142660 ------------------------------------------------------------------- Cartesian Forces: Max 0.093900369 RMS 0.053699021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183604308 RMS 0.106004007 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 10 out of 101 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= -2.18D-05 DEPred=-2.22D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2834D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26506 R2 0.11250 0.26511 A1 0.12213 0.12294 0.23953 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.377581000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588821D-01 Quartic linear search produced a step of -0.01930. Iteration 1 RMS(Cart)= 0.00008484 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 1.94084 0.00006 0.00015 0.00000 0.00015 1.94099 R2 1.94084 0.00006 0.00015 0.00000 0.00015 1.94098 A1 0.98960 0.18360 0.00000 0.00000 0.00000 0.98960 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-8.654106D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.027 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.027 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 56.7 -DE/DX = 0.1836 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01657244 RMS(Int)= 0.00010198 Iteration 2 RMS(Cart)= 0.00007095 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.010819 0.000000 -0.027247 2 1 0 -0.125533 0.000000 0.990791 3 1 0 0.801906 0.000000 0.627862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.027128 0.000000 3 H 1.027125 0.995922 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1011.1406956 349.8331286 259.9098577 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7745682944 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.81D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001776 0.000000 0.004534 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3428075348 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033708090 0.000000000 0.086162584 2 1 -0.089382871 0.000000000 -0.014692211 3 1 0.055674780 0.000000000 -0.071470373 ------------------------------------------------------------------- Cartesian Forces: Max 0.089382871 RMS 0.052676244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175754685 RMS 0.101495963 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.26506 R2 0.11250 0.26511 A1 0.12213 0.12294 0.23953 ITU= 0 Eigenvalues --- 0.15259 0.377581000.00000 RFO step: Lambda=-3.86210959D-05 EMin= 1.52588821D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408707 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 1.94099 -0.00270 0.00000 -0.00715 -0.00715 1.93384 R2 1.94098 -0.00270 0.00000 -0.00715 -0.00715 1.93384 A1 1.01229 0.17575 0.00000 0.00000 0.00000 1.01229 Item Value Threshold Converged? Maximum Force 0.002700 0.000450 NO RMS Force 0.002700 0.000300 NO Maximum Displacement 0.003987 0.001800 NO RMS Displacement 0.004087 0.001200 NO Predicted change in Energy=-1.931055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.011623 0.000000 -0.025192 2 1 0 -0.124227 0.000000 0.989094 3 1 0 0.799796 0.000000 0.627504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.023343 0.000000 3 H 1.023342 0.992253 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1018.6322522 352.4250475 261.8355338 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8070137623 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.80D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001063 0.000000 0.002718 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3428265699 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.032375846 0.000000000 0.082756512 2 1 -0.090926834 0.000000000 -0.012123455 3 1 0.058550988 0.000000000 -0.070633057 ------------------------------------------------------------------- Cartesian Forces: Max 0.090926834 RMS 0.052417925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177407367 RMS 0.102426199 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 11 out of 101 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-05 DEPred=-1.93D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 8.4853D-01 3.0338D-02 Trust test= 9.86D-01 RLast= 1.01D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.26864 R2 0.11600 0.26854 A1 0.11518 0.11594 0.22945 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.384601000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588834D-01 Quartic linear search produced a step of -0.01792. Iteration 1 RMS(Cart)= 0.00007327 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 1.93384 0.00005 0.00013 0.00000 0.00013 1.93397 R2 1.93384 0.00005 0.00013 0.00000 0.00012 1.93396 A1 1.01229 0.17741 0.00000 0.00000 0.00000 1.01229 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-6.474618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0233 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 58.0 -DE/DX = 0.1774 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01645050 RMS(Int)= 0.00010161 Iteration 2 RMS(Cart)= 0.00007116 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.012991 0.000000 -0.021699 2 1 0 -0.134367 0.000000 0.991050 3 1 0 0.808568 0.000000 0.622056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.023413 0.000000 3 H 1.023408 1.012563 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 978.1775876 356.8984477 261.4907716 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.7957681859 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.77D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001810 0.000000 0.004620 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3467654416 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.033278255 0.000000000 0.085064979 2 1 -0.086556753 0.000000000 -0.015166635 3 1 0.053278498 0.000000000 -0.069898344 ------------------------------------------------------------------- Cartesian Forces: Max 0.086556753 RMS 0.051413323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.169889215 RMS 0.098107645 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.26864 R2 0.11600 0.26854 A1 0.11518 0.11594 0.22945 ITU= 0 Eigenvalues --- 0.15259 0.384601000.00000 RFO step: Lambda=-3.37622837D-05 EMin= 1.52588834D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00381125 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 1.93397 -0.00255 0.00000 -0.00663 -0.00663 1.92734 R2 1.93396 -0.00255 0.00000 -0.00662 -0.00662 1.92734 A1 1.03498 0.16989 0.00000 0.00000 0.00000 1.03498 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.002548 0.000300 NO Maximum Displacement 0.003748 0.001800 NO RMS Displacement 0.003811 0.001200 NO Predicted change in Energy=-1.688114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.013729 0.000000 -0.019807 2 1 0 -0.133122 0.000000 0.989470 3 1 0 0.806585 0.000000 0.621743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.019905 0.000000 3 H 1.019905 1.009095 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 984.9134718 359.3561064 263.2914380 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8260007478 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.76D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000976 0.000000 0.002503 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3467820995 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.032017798 0.000000000 0.081838577 2 1 -0.087971327 0.000000000 -0.012751614 3 1 0.055953529 0.000000000 -0.069086963 ------------------------------------------------------------------- Cartesian Forces: Max 0.087971327 RMS 0.051129526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171334864 RMS 0.098920236 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 12 out of 101 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= -1.67D-05 DEPred=-1.69D-05 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-03 DXNew= 8.4853D-01 2.8106D-02 Trust test= 9.87D-01 RLast= 9.37D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27203 R2 0.11932 0.27179 A1 0.10875 0.10948 0.22086 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.391231000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588857D-01 Quartic linear search produced a step of -0.01666. Iteration 1 RMS(Cart)= 0.00006354 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 1.92734 0.00004 0.00011 0.00000 0.00011 1.92745 R2 1.92734 0.00004 0.00011 0.00000 0.00011 1.92745 A1 1.03498 0.17133 0.00000 0.00000 0.00000 1.03498 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-4.880322D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0199 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0199 -DE/DX = 0.0 ! ! A1 A(2,1,3) 59.3 -DE/DX = 0.1713 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01633219 RMS(Int)= 0.00010127 Iteration 2 RMS(Cart)= 0.00007139 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015122 0.000000 -0.016250 2 1 0 -0.143179 0.000000 0.991355 3 1 0 0.815249 0.000000 0.616300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.019965 0.000000 3 H 1.019962 1.029199 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 946.8104666 364.0480763 262.9456327 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8152814345 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.74D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001843 0.000000 0.004705 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3505865767 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.032814171 0.000000000 0.083875881 2 1 -0.083728372 0.000000000 -0.015589868 3 1 0.050914201 0.000000000 -0.068286013 ------------------------------------------------------------------- Cartesian Forces: Max 0.083875881 RMS 0.050133880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164100325 RMS 0.094763753 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.27203 R2 0.11932 0.27179 A1 0.10875 0.10948 0.22086 ITU= 0 Eigenvalues --- 0.15259 0.391231000.00000 RFO step: Lambda=-2.96240385D-05 EMin= 1.52588857D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356297 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 1.92745 -0.00241 0.00000 -0.00616 -0.00616 1.92129 R2 1.92745 -0.00241 0.00000 -0.00615 -0.00615 1.92130 A1 1.05767 0.16410 0.00000 0.00000 0.00000 1.05767 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.002407 0.000300 NO Maximum Displacement 0.003533 0.001800 NO RMS Displacement 0.003563 0.001200 NO Predicted change in Energy=-1.481202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.015803 0.000000 -0.014504 2 1 0 -0.141991 0.000000 0.989882 3 1 0 0.813380 0.000000 0.616028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.016705 0.000000 3 H 1.016710 1.025914 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 952.8841620 366.3834086 264.6324029 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8435108132 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.72D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000900 0.000000 0.002310 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3506012067 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031620758 0.000000000 0.080819205 2 1 -0.085030441 0.000000000 -0.013316639 3 1 0.053409683 0.000000000 -0.067502567 ------------------------------------------------------------------- Cartesian Forces: Max 0.085030441 RMS 0.049831177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.165369567 RMS 0.095476169 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 13 out of 101 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= -1.46D-05 DEPred=-1.48D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-03 DXNew= 8.4853D-01 2.6103D-02 Trust test= 9.88D-01 RLast= 8.70D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27520 R2 0.12245 0.27489 A1 0.10278 0.10351 0.21353 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.397491000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588869D-01 Quartic linear search produced a step of -0.01553. Iteration 1 RMS(Cart)= 0.00005532 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 1.92129 0.00004 0.00010 0.00000 0.00010 1.92139 R2 1.92130 0.00004 0.00010 0.00000 0.00009 1.92140 A1 1.05767 0.16537 0.00000 0.00000 0.00000 1.05767 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.706084D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0167 -DE/DX = 0.0 ! ! A1 A(2,1,3) 60.6 -DE/DX = 0.1654 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01621707 RMS(Int)= 0.00010095 Iteration 2 RMS(Cart)= 0.00007164 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017220 0.000000 -0.010883 2 1 0 -0.151966 0.000000 0.991698 3 1 0 0.821938 0.000000 0.610591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.016757 0.000000 3 H 1.016760 1.045817 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 916.9610801 371.3009354 264.2851397 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8332805444 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.70D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001875 0.000000 0.004789 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3542732344 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.032314880 0.000000000 0.082593563 2 1 -0.080897508 0.000000000 -0.015960444 3 1 0.048582628 0.000000000 -0.066633118 ------------------------------------------------------------------- Cartesian Forces: Max 0.082593563 RMS 0.048836843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158378240 RMS 0.091458618 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.27520 R2 0.12245 0.27489 A1 0.10278 0.10351 0.21353 ITU= 0 Eigenvalues --- 0.15259 0.397491000.00000 RFO step: Lambda=-2.60869800D-05 EMin= 1.52588869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333886 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 1.92139 -0.00228 0.00000 -0.00573 -0.00573 1.91566 R2 1.92140 -0.00228 0.00000 -0.00572 -0.00572 1.91567 A1 1.08036 0.15838 0.00000 0.00000 0.00000 1.08036 Item Value Threshold Converged? Maximum Force 0.002279 0.000450 NO RMS Force 0.002277 0.000300 NO Maximum Displacement 0.003337 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-1.304349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.017850 0.000000 -0.009269 2 1 0 -0.150830 0.000000 0.990322 3 1 0 0.820172 0.000000 0.610353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.013723 0.000000 3 H 1.013731 1.042699 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 922.4528537 373.5246946 265.8679704 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8596927666 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.69D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000833 0.000000 0.002136 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3542861287 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031183740 0.000000000 0.079697001 2 1 -0.082101265 0.000000000 -0.013818336 3 1 0.050917525 0.000000000 -0.065878665 ------------------------------------------------------------------- Cartesian Forces: Max 0.082101265 RMS 0.048520551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.159496642 RMS 0.092085434 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 14 out of 101 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-05 DEPred=-1.30D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 8.10D-03 DXNew= 8.4853D-01 2.4302D-02 Trust test= 9.89D-01 RLast= 8.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.27814 R2 0.12542 0.27788 A1 0.09725 0.09800 0.20725 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.403431000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588862D-01 Quartic linear search produced a step of -0.01449. Iteration 1 RMS(Cart)= 0.00004839 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 1.91566 0.00003 0.00008 0.00000 0.00008 1.91574 R2 1.91567 0.00003 0.00008 0.00000 0.00008 1.91576 A1 1.08036 0.15950 0.00000 0.00000 0.00000 1.08036 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000049 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-2.836834D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0137 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0137 -DE/DX = 0.0 ! ! A1 A(2,1,3) 61.9 -DE/DX = 0.1595 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01610473 RMS(Int)= 0.00010065 Iteration 2 RMS(Cart)= 0.00007190 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.019291 0.000000 -0.005585 2 1 0 -0.160725 0.000000 0.992070 3 1 0 0.828626 0.000000 0.604921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.013766 0.000000 3 H 1.013776 1.062403 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 888.5528212 378.6754083 265.5189448 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8499181373 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.67D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001906 0.000000 0.004872 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3578273912 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031779171 0.000000000 0.081216661 2 1 -0.078063897 0.000000000 -0.016277173 3 1 0.046284725 0.000000000 -0.064939487 ------------------------------------------------------------------- Cartesian Forces: Max 0.081216661 RMS 0.047521215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152714361 RMS 0.088187257 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.27814 R2 0.12542 0.27788 A1 0.09725 0.09800 0.20725 ITU= 0 Eigenvalues --- 0.15259 0.403431000.00000 RFO step: Lambda=-2.30542610D-05 EMin= 1.52588862D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00313610 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 1.91574 -0.00216 0.00000 -0.00535 -0.00535 1.91039 R2 1.91576 -0.00216 0.00000 -0.00534 -0.00534 1.91042 A1 1.10305 0.15271 0.00000 0.00000 0.00000 1.10305 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.003160 0.001800 NO RMS Displacement 0.003136 0.001200 NO Predicted change in Energy=-1.152713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.019875 0.000000 -0.004089 2 1 0 -0.159638 0.000000 0.990781 3 1 0 0.826954 0.000000 0.604714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.010936 0.000000 3 H 1.010949 1.059439 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 893.5318951 380.7973449 267.0068006 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8746790957 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.66D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000773 0.000000 0.001979 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3578387952 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.030705879 0.000000000 0.078470828 2 1 -0.079181425 0.000000000 -0.014256319 3 1 0.048475546 0.000000000 -0.064214509 ------------------------------------------------------------------- Cartesian Forces: Max 0.079181425 RMS 0.047195626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153703389 RMS 0.088740696 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 15 out of 101 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= -1.14D-05 DEPred=-1.15D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-03 DXNew= 8.4853D-01 2.2677D-02 Trust test= 9.89D-01 RLast= 7.56D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28087 R2 0.12823 0.28077 A1 0.09212 0.09291 0.20185 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.409051000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588849D-01 Quartic linear search produced a step of -0.01356. Iteration 1 RMS(Cart)= 0.00004256 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 1.91039 0.00003 0.00007 0.00000 0.00007 1.91046 R2 1.91042 0.00003 0.00007 0.00000 0.00008 1.91049 A1 1.10305 0.15370 0.00000 0.00000 0.00000 1.10305 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000044 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-2.190264D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0109 -DE/DX = 0.0 ! ! A1 A(2,1,3) 63.2 -DE/DX = 0.1537 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01599485 RMS(Int)= 0.00010038 Iteration 2 RMS(Cart)= 0.00007217 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.021340 0.000000 -0.000344 2 1 0 -0.169454 0.000000 0.992462 3 1 0 0.835306 0.000000 0.599288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.010973 0.000000 3 H 1.010989 1.078948 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 861.5114463 386.1895252 266.6557965 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8653299699 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.64D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001937 0.000000 0.004954 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3612507549 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.031205854 0.000000000 0.079744263 2 1 -0.075227567 0.000000000 -0.016539183 3 1 0.044021713 0.000000000 -0.063205080 ------------------------------------------------------------------- Cartesian Forces: Max 0.079744263 RMS 0.046186190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147101499 RMS 0.084945502 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.28087 R2 0.12823 0.28077 A1 0.09212 0.09291 0.20185 ITU= 0 Eigenvalues --- 0.15259 0.409051000.00000 RFO step: Lambda=-2.04464748D-05 EMin= 1.52588849D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295228 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 1.91046 -0.00205 0.00000 -0.00500 -0.00500 1.90546 R2 1.91049 -0.00204 0.00000 -0.00500 -0.00500 1.90549 A1 1.12574 0.14710 0.00000 0.00000 0.00000 1.12574 Item Value Threshold Converged? Maximum Force 0.002045 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.002998 0.001800 NO RMS Displacement 0.002952 0.001200 NO Predicted change in Energy=-1.022324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.021884 0.000000 0.001045 2 1 0 -0.168411 0.000000 0.991253 3 1 0 0.833720 0.000000 0.599108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.008327 0.000000 3 H 1.008343 1.076125 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 866.0377296 388.2185211 268.0567758 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8885881796 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.63D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000719 0.000000 0.001837 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3612608760 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.030186538 0.000000000 0.077139965 2 1 -0.076269269 0.000000000 -0.014630253 3 1 0.046082731 0.000000000 -0.062509712 ------------------------------------------------------------------- Cartesian Forces: Max 0.077139965 RMS 0.045854758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147979242 RMS 0.085435858 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 16 out of 101 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-05 DEPred=-1.02D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 8.4853D-01 2.1209D-02 Trust test= 9.90D-01 RLast= 7.07D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28343 R2 0.13090 0.28354 A1 0.08737 0.08821 0.19720 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.414381000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588844D-01 Quartic linear search produced a step of -0.01271. Iteration 1 RMS(Cart)= 0.00003760 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 1.90546 0.00003 0.00006 0.00000 0.00006 1.90552 R2 1.90549 0.00003 0.00006 0.00000 0.00007 1.90556 A1 1.12574 0.14798 0.00000 0.00000 0.00000 1.12574 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.704706D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0083 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0083 -DE/DX = 0.0 ! ! A1 A(2,1,3) 64.5 -DE/DX = 0.148 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01588711 RMS(Int)= 0.00010012 Iteration 2 RMS(Cart)= 0.00007246 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.023372 0.000000 0.004852 2 1 0 -0.178150 0.000000 0.992868 3 1 0 0.841970 0.000000 0.593686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.008359 0.000000 3 H 1.008379 1.095441 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 835.7655289 393.8611224 267.7036553 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8796373529 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.61D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001968 0.000000 0.005035 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3645448160 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.030594110 0.000000000 0.078175975 2 1 -0.072389203 0.000000000 -0.016745863 3 1 0.041795092 0.000000000 -0.061430112 ------------------------------------------------------------------- Cartesian Forces: Max 0.078175975 RMS 0.044831278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141534180 RMS 0.081730176 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.28343 R2 0.13090 0.28354 A1 0.08737 0.08821 0.19720 ITU= 0 Eigenvalues --- 0.15259 0.414381000.00000 RFO step: Lambda=-1.81976040D-05 EMin= 1.52588844D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00278532 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 1.90552 -0.00194 0.00000 -0.00468 -0.00468 1.90084 R2 1.90556 -0.00194 0.00000 -0.00469 -0.00469 1.90087 A1 1.14843 0.14153 0.00000 0.00000 0.00000 1.14843 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.002849 0.001800 NO RMS Displacement 0.002785 0.001200 NO Predicted change in Energy=-9.098802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.023878 0.000000 0.006144 2 1 0 -0.177148 0.000000 0.991732 3 1 0 0.840462 0.000000 0.593530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.005881 0.000000 3 H 1.005898 1.092747 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 839.8909907 395.8052790 269.0250801 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9015259747 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.60D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000670 0.000000 0.001709 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3645538296 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.029625420 0.000000000 0.075704301 2 1 -0.073364075 0.000000000 -0.014940061 3 1 0.043738655 0.000000000 -0.060764241 ------------------------------------------------------------------- Cartesian Forces: Max 0.075704301 RMS 0.044496769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142315914 RMS 0.082166133 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 17 out of 101 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=-9.10D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-03 DXNew= 8.4853D-01 1.9880D-02 Trust test= 9.91D-01 RLast= 6.63D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28585 R2 0.13343 0.28619 A1 0.08298 0.08386 0.19318 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.419451000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588846D-01 Quartic linear search produced a step of -0.01194. Iteration 1 RMS(Cart)= 0.00003332 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 1.90084 0.00002 0.00006 0.00000 0.00005 1.90089 R2 1.90087 0.00002 0.00006 0.00000 0.00006 1.90093 A1 1.14843 0.14232 0.00000 0.00000 0.00000 1.14843 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.335844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0059 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0059 -DE/DX = 0.0 ! ! A1 A(2,1,3) 65.8 -DE/DX = 0.1423 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01578125 RMS(Int)= 0.00009987 Iteration 2 RMS(Cart)= 0.00007276 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.025390 0.000000 0.010011 2 1 0 -0.186810 0.000000 0.993282 3 1 0 0.848611 0.000000 0.588113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.005908 0.000000 3 H 1.005930 1.111871 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 811.2466769 401.7079558 268.6697717 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.8929488382 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.58D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002000 0.000000 0.005115 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3677109003 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.029943774 0.000000000 0.076512005 2 1 -0.069550342 0.000000000 -0.016896816 3 1 0.039606569 0.000000000 -0.059615189 ------------------------------------------------------------------- Cartesian Forces: Max 0.076512005 RMS 0.043456390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136008761 RMS 0.078539163 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.28585 R2 0.13343 0.28619 A1 0.08298 0.08386 0.19318 ITU= 0 Eigenvalues --- 0.15259 0.419451000.00000 RFO step: Lambda=-1.62524817D-05 EMin= 1.52588846D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00263338 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 1.90089 -0.00184 0.00000 -0.00440 -0.00440 1.89649 R2 1.90093 -0.00185 0.00000 -0.00441 -0.00441 1.89653 A1 1.17112 0.13601 0.00000 0.00000 0.00000 1.17112 Item Value Threshold Converged? Maximum Force 0.001848 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.002713 0.001800 NO RMS Displacement 0.002633 0.001200 NO Predicted change in Energy=-8.126241D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.025863 0.000000 0.011215 2 1 0 -0.185847 0.000000 0.992212 3 1 0 0.847176 0.000000 0.587979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.003581 0.000000 3 H 1.003599 1.109297 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 815.0164873 403.5746666 269.9182627 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9135873671 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.57D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000626 0.000000 0.001593 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3677189551 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.029022700 0.000000000 0.074164440 2 1 -0.070466165 0.000000000 -0.015185987 3 1 0.041443464 0.000000000 -0.058978453 ------------------------------------------------------------------- Cartesian Forces: Max 0.074164440 RMS 0.043121011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136707414 RMS 0.078928064 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 18 out of 101 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=-8.13D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-03 DXNew= 8.4853D-01 1.8673D-02 Trust test= 9.91D-01 RLast= 6.22D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.28816 R2 0.13584 0.28869 A1 0.07891 0.07982 0.18970 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.424271000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588849D-01 Quartic linear search produced a step of -0.01123. Iteration 1 RMS(Cart)= 0.00002961 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 1.89649 0.00002 0.00005 0.00000 0.00005 1.89654 R2 1.89653 0.00002 0.00005 0.00000 0.00005 1.89658 A1 1.17112 0.13671 0.00000 0.00000 0.00000 1.17112 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.053427D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0036 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0036 -DE/DX = 0.0 ! ! A1 A(2,1,3) 67.1 -DE/DX = 0.1367 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01567703 RMS(Int)= 0.00009965 Iteration 2 RMS(Cart)= 0.00007307 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027399 0.000000 0.015142 2 1 0 -0.195431 0.000000 0.993698 3 1 0 0.855224 0.000000 0.582566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.003606 0.000000 3 H 1.003626 1.128232 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 787.8896250 409.7477977 269.5607473 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9053615474 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.56D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002031 0.000000 0.005194 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3707502191 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.029255331 0.000000000 0.074753167 2 1 -0.066713321 0.000000000 -0.016991865 3 1 0.037457990 0.000000000 -0.057761302 ------------------------------------------------------------------- Cartesian Forces: Max 0.074753167 RMS 0.042061820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130523258 RMS 0.075371304 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.28816 R2 0.13584 0.28869 A1 0.07891 0.07982 0.18970 ITU= 0 Eigenvalues --- 0.15259 0.424271000.00000 RFO step: Lambda=-1.45649097D-05 EMin= 1.52588849D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00249484 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 1.89654 -0.00176 0.00000 -0.00414 -0.00414 1.89240 R2 1.89658 -0.00176 0.00000 -0.00415 -0.00415 1.89243 A1 1.19381 0.13052 0.00000 0.00000 0.00000 1.19381 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.001758 0.000300 NO Maximum Displacement 0.002587 0.001800 NO RMS Displacement 0.002495 0.001200 NO Predicted change in Energy=-7.282455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.027841 0.000000 0.016267 2 1 0 -0.194504 0.000000 0.992687 3 1 0 0.853855 0.000000 0.582451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.001416 0.000000 3 H 1.001431 1.125767 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 791.3431136 411.5438101 270.7422898 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9248572598 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.55D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000585 0.000000 0.001488 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3707574413 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.028379103 0.000000000 0.072521666 2 1 -0.067576828 0.000000000 -0.015368544 3 1 0.039197724 0.000000000 -0.057153122 ------------------------------------------------------------------- Cartesian Forces: Max 0.072521666 RMS 0.041727324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131149793 RMS 0.075719370 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 19 out of 101 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= -7.22D-06 DEPred=-7.28D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 8.4853D-01 1.7577D-02 Trust test= 9.92D-01 RLast= 5.86D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29039 R2 0.13813 0.29105 A1 0.07515 0.07608 0.18667 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.428851000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588850D-01 Quartic linear search produced a step of -0.01058. Iteration 1 RMS(Cart)= 0.00002641 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 1.89240 0.00002 0.00004 0.00000 0.00004 1.89244 R2 1.89243 0.00002 0.00004 0.00000 0.00005 1.89248 A1 1.19381 0.13115 0.00000 0.00000 0.00000 1.19381 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-8.360844D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0014 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0014 -DE/DX = 0.0 ! ! A1 A(2,1,3) 68.4 -DE/DX = 0.1311 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01557425 RMS(Int)= 0.00009943 Iteration 2 RMS(Cart)= 0.00007338 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.029400 0.000000 0.020253 2 1 0 -0.204013 0.000000 0.994110 3 1 0 0.861805 0.000000 0.577043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 1.001438 0.000000 3 H 1.001455 1.144513 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 765.6322550 417.9985275 270.3825888 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9169623047 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.53D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002062 0.000000 0.005273 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3736639106 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.028529669 0.000000000 0.072900811 2 1 -0.063880986 0.000000000 -0.017031093 3 1 0.035351317 0.000000000 -0.055869718 ------------------------------------------------------------------- Cartesian Forces: Max 0.072900811 RMS 0.040648151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125076909 RMS 0.072226148 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29039 R2 0.13813 0.29105 A1 0.07515 0.07608 0.18667 ITU= 0 Eigenvalues --- 0.15259 0.428851000.00000 RFO step: Lambda=-1.30960171D-05 EMin= 1.52588850D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00236825 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 1.89244 -0.00167 0.00000 -0.00390 -0.00390 1.88854 R2 1.89248 -0.00168 0.00000 -0.00391 -0.00391 1.88856 A1 1.21649 0.12508 0.00000 0.00000 0.00000 1.21649 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.002471 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-6.548009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.029814 0.000000 0.021306 2 1 0 -0.203119 0.000000 0.993154 3 1 0 0.860497 0.000000 0.576946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.999373 0.000000 3 H 0.999385 1.142150 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 768.8037061 419.7299880 271.5025850 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9354114273 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.52D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000548 0.000000 0.001393 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3736704077 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.027695808 0.000000000 0.070777820 2 1 -0.064698035 0.000000000 -0.015488432 3 1 0.037002226 0.000000000 -0.055289389 ------------------------------------------------------------------- Cartesian Forces: Max 0.070777820 RMS 0.040315928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125640647 RMS 0.072538663 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 20 out of 101 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= -6.50D-06 DEPred=-6.55D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 8.4853D-01 1.6578D-02 Trust test= 9.92D-01 RLast= 5.53D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29255 R2 0.14031 0.29326 A1 0.07168 0.07260 0.18403 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.433211000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588849D-01 Quartic linear search produced a step of -0.00997. Iteration 1 RMS(Cart)= 0.00002362 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 1.88854 0.00002 0.00004 0.00000 0.00004 1.88858 R2 1.88856 0.00002 0.00004 0.00000 0.00004 1.88860 A1 1.21649 0.12564 0.00000 0.00000 0.00000 1.21649 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-6.672243D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9994 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9994 -DE/DX = 0.0 ! ! A1 A(2,1,3) 69.7 -DE/DX = 0.1256 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01547273 RMS(Int)= 0.00009923 Iteration 2 RMS(Cart)= 0.00007371 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.031396 0.000000 0.025350 2 1 0 -0.212551 0.000000 0.994513 3 1 0 0.868347 0.000000 0.571543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.999394 0.000000 3 H 0.999406 1.160709 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 744.4155770 426.4782251 271.1407588 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9278286822 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.51D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002093 0.000000 0.005350 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3764530685 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.027767821 0.000000000 0.070956770 2 1 -0.061056332 0.000000000 -0.017014848 3 1 0.033288511 0.000000000 -0.053941922 ------------------------------------------------------------------- Cartesian Forces: Max 0.070956770 RMS 0.039216141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119669677 RMS 0.069103665 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29255 R2 0.14031 0.29326 A1 0.07168 0.07260 0.18403 ITU= 0 Eigenvalues --- 0.15259 0.433211000.00000 RFO step: Lambda=-1.18139689D-05 EMin= 1.52588849D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00225241 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 1.88858 -0.00160 0.00000 -0.00369 -0.00369 1.88489 R2 1.88860 -0.00160 0.00000 -0.00370 -0.00370 1.88491 A1 1.23918 0.11967 0.00000 0.00000 0.00000 1.23918 Item Value Threshold Converged? Maximum Force 0.001602 0.000450 NO RMS Force 0.001600 0.000300 NO Maximum Displacement 0.002364 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-5.906984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.031784 0.000000 0.026337 2 1 0 -0.211688 0.000000 0.993607 3 1 0 0.867096 0.000000 0.571462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.997441 0.000000 3 H 0.997450 1.158439 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 747.3350304 428.1507901 272.2041203 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9453181580 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.50D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000513 0.000000 0.001306 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3764589321 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.026974096 0.000000000 0.068935075 2 1 -0.061832073 0.000000000 -0.015546462 3 1 0.034857977 0.000000000 -0.053388613 ------------------------------------------------------------------- Cartesian Forces: Max 0.068935075 RMS 0.038887254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120178564 RMS 0.069385127 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 21 out of 101 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= -5.86D-06 DEPred=-5.91D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 5.22D-03 DXNew= 8.4853D-01 1.5666D-02 Trust test= 9.93D-01 RLast= 5.22D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29467 R2 0.14240 0.29530 A1 0.06846 0.06936 0.18171 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.437381000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588855D-01 Quartic linear search produced a step of -0.00944. Iteration 1 RMS(Cart)= 0.00002127 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 1.88489 0.00002 0.00003 0.00000 0.00004 1.88493 R2 1.88491 0.00002 0.00003 0.00000 0.00003 1.88494 A1 1.23918 0.12018 0.00000 0.00000 0.00000 1.23918 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-5.386749D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9974 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9975 -DE/DX = 0.0 ! ! A1 A(2,1,3) 71.0 -DE/DX = 0.1202 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01537231 RMS(Int)= 0.00009903 Iteration 2 RMS(Cart)= 0.00007404 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.033390 0.000000 0.030440 2 1 0 -0.221045 0.000000 0.994903 3 1 0 0.874847 0.000000 0.566063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.997461 0.000000 3 H 0.997468 1.176811 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 724.1836851 435.2052716 271.8402272 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9380299970 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.49D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002124 0.000000 0.005427 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3791187590 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.026970863 0.000000000 0.068922965 2 1 -0.058242254 0.000000000 -0.016943425 3 1 0.031271391 0.000000000 -0.051979539 ------------------------------------------------------------------- Cartesian Forces: Max 0.068922965 RMS 0.037766556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114301771 RMS 0.066003967 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29467 R2 0.14240 0.29530 A1 0.06846 0.06936 0.18171 ITU= 0 Eigenvalues --- 0.15259 0.437381000.00000 RFO step: Lambda=-1.06910120D-05 EMin= 1.52588855D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00214613 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 1.88493 -0.00153 0.00000 -0.00349 -0.00349 1.88143 R2 1.88494 -0.00153 0.00000 -0.00350 -0.00350 1.88144 A1 1.26187 0.11430 0.00000 0.00000 0.00000 1.26187 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.002264 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-5.345506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.033754 0.000000 0.031367 2 1 0 -0.220211 0.000000 0.994043 3 1 0 0.873649 0.000000 0.565997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.995612 0.000000 3 H 0.995617 1.174628 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 726.8773576 436.8240605 272.8513637 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9546375092 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.48D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000481 0.000000 0.001226 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3791240673 A.U. after 7 cycles NFock= 7 Conv=0.10D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.026215075 0.000000000 0.066995975 2 1 -0.058981119 0.000000000 -0.015543677 3 1 0.032766044 0.000000000 -0.051452298 ------------------------------------------------------------------- Cartesian Forces: Max 0.066995975 RMS 0.037441839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114762584 RMS 0.066258210 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 22 out of 101 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= -5.31D-06 DEPred=-5.35D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-03 DXNew= 8.4853D-01 1.4832D-02 Trust test= 9.93D-01 RLast= 4.94D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29676 R2 0.14439 0.29719 A1 0.06548 0.06634 0.17969 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.441371000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588875D-01 Quartic linear search produced a step of -0.00895. Iteration 1 RMS(Cart)= 0.00001926 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 1.88143 0.00001 0.00003 0.00000 0.00003 1.88147 R2 1.88144 0.00001 0.00003 0.00000 0.00003 1.88147 A1 1.26187 0.11476 0.00000 0.00000 0.00000 1.26187 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-4.381625D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9956 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9956 -DE/DX = 0.0 ! ! A1 A(2,1,3) 72.3 -DE/DX = 0.1148 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01527285 RMS(Int)= 0.00009885 Iteration 2 RMS(Cart)= 0.00007438 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.035382 0.000000 0.035527 2 1 0 -0.229492 0.000000 0.995277 3 1 0 0.881301 0.000000 0.560603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.995630 0.000000 3 H 0.995632 1.192813 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 704.8836681 444.1984390 272.4855109 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9476280971 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.47D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002155 0.000000 0.005503 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3816620278 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.026140056 0.000000000 0.066801300 2 1 -0.055441436 0.000000000 -0.016816855 3 1 0.029301380 0.000000000 -0.049984444 ------------------------------------------------------------------- Cartesian Forces: Max 0.066801300 RMS 0.036300124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108973422 RMS 0.062927179 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29676 R2 0.14439 0.29719 A1 0.06548 0.06634 0.17969 ITU= 0 Eigenvalues --- 0.15259 0.441371000.00000 RFO step: Lambda=-9.70414089D-06 EMin= 1.52588875D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00204840 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 1.88147 -0.00146 0.00000 -0.00331 -0.00331 1.87815 R2 1.88147 -0.00146 0.00000 -0.00332 -0.00332 1.87816 A1 1.28456 0.10897 0.00000 0.00000 0.00000 1.28456 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.002048 0.001200 NO Predicted change in Energy=-4.852070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.035724 0.000000 0.036399 2 1 0 -0.228684 0.000000 0.994458 3 1 0 0.880152 0.000000 0.560550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.993876 0.000000 3 H 0.993877 1.190711 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 707.3745480 445.7681235 273.4484055 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9634234783 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.46D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000452 0.000000 0.001153 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3816668478 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.025419511 0.000000000 0.064963140 2 1 -0.056147114 0.000000000 -0.015481114 3 1 0.030727603 0.000000000 -0.049482026 ------------------------------------------------------------------- Cartesian Forces: Max 0.064963140 RMS 0.035980212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109391959 RMS 0.063157478 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 23 out of 101 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= -4.82D-06 DEPred=-4.85D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-03 DXNew= 8.4853D-01 1.4067D-02 Trust test= 9.93D-01 RLast= 4.69D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29873 R2 0.14630 0.29905 A1 0.06270 0.06354 0.17790 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.445191000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588884D-01 Quartic linear search produced a step of -0.00851. Iteration 1 RMS(Cart)= 0.00001744 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 1.87815 0.00001 0.00003 0.00000 0.00003 1.87818 R2 1.87816 0.00001 0.00003 0.00000 0.00003 1.87818 A1 1.28456 0.10939 0.00000 0.00000 0.00000 1.28456 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-3.585679D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9939 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9939 -DE/DX = 0.0 ! ! A1 A(2,1,3) 73.6 -DE/DX = 0.1094 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01517423 RMS(Int)= 0.00009868 Iteration 2 RMS(Cart)= 0.00007473 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.037375 0.000000 0.040616 2 1 0 -0.237889 0.000000 0.995629 3 1 0 0.887706 0.000000 0.555161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.993891 0.000000 3 H 0.993891 1.208709 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 686.4654993 453.4769799 273.0807099 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9566780377 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.45D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002184 0.000000 0.005579 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3840839036 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.025276800 0.000000000 0.064593630 2 1 -0.052656338 0.000000000 -0.016634896 3 1 0.027379539 0.000000000 -0.047958734 ------------------------------------------------------------------- Cartesian Forces: Max 0.064593630 RMS 0.034817529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103684826 RMS 0.059873410 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29873 R2 0.14630 0.29905 A1 0.06270 0.06354 0.17790 ITU= 0 Eigenvalues --- 0.15259 0.445191000.00000 RFO step: Lambda=-8.83377762D-06 EMin= 1.52588884D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00195832 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 1.87818 -0.00140 0.00000 -0.00315 -0.00315 1.87504 R2 1.87818 -0.00140 0.00000 -0.00315 -0.00315 1.87503 A1 1.30725 0.10368 0.00000 0.00000 0.00000 1.30725 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.001958 0.001200 NO Predicted change in Energy=-4.416889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.037697 0.000000 0.041437 2 1 0 -0.237106 0.000000 0.994849 3 1 0 0.886601 0.000000 0.555119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.992226 0.000000 3 H 0.992223 1.206682 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 688.7737474 455.0018015 273.9989469 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9717238667 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.45D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000427 0.000000 0.001086 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3840882926 A.U. after 7 cycles NFock= 7 Conv=0.87D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.024588255 0.000000000 0.062839171 2 1 -0.053331815 0.000000000 -0.015359529 3 1 0.028743559 0.000000000 -0.047479641 ------------------------------------------------------------------- Cartesian Forces: Max 0.062839171 RMS 0.034502898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104066051 RMS 0.060082564 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 24 out of 101 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= -4.39D-06 DEPred=-4.42D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-03 DXNew= 8.4853D-01 1.3363D-02 Trust test= 9.94D-01 RLast= 4.45D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.30045 R2 0.14813 0.30100 A1 0.06008 0.06095 0.17632 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.448861000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588892D-01 Quartic linear search produced a step of -0.00811. Iteration 1 RMS(Cart)= 0.00001594 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 1.87504 0.00001 0.00003 0.00000 0.00002 1.87506 R2 1.87503 0.00001 0.00003 0.00000 0.00003 1.87506 A1 1.30725 0.10407 0.00000 0.00000 0.00000 1.30725 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-2.968213D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9922 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9922 -DE/DX = 0.0 ! ! A1 A(2,1,3) 74.9 -DE/DX = 0.1041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01507634 RMS(Int)= 0.00009852 Iteration 2 RMS(Cart)= 0.00007508 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.039369 0.000000 0.045712 2 1 0 -0.246236 0.000000 0.995957 3 1 0 0.894058 0.000000 0.549737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.992238 0.000000 3 H 0.992238 1.224493 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 668.8819263 463.0607250 273.6295424 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9652287460 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.44D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002211 0.000000 0.005654 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3863854019 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.024382007 0.000000000 0.062302084 2 1 -0.049889116 0.000000000 -0.016397613 3 1 0.025507109 0.000000000 -0.045904472 ------------------------------------------------------------------- Cartesian Forces: Max 0.062302084 RMS 0.033319448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098436265 RMS 0.056842817 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.30045 R2 0.14813 0.30100 A1 0.06008 0.06095 0.17632 ITU= 0 Eigenvalues --- 0.15259 0.448861000.00000 RFO step: Lambda=-8.06331669D-06 EMin= 1.52588892D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187504 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 1.87506 -0.00134 0.00000 -0.00299 -0.00299 1.87207 R2 1.87506 -0.00135 0.00000 -0.00300 -0.00300 1.87206 A1 1.32994 0.09844 0.00000 0.00000 0.00000 1.32994 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.001345 0.000300 NO Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.001875 0.001200 NO Predicted change in Energy=-4.031658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.039674 0.000000 0.046486 2 1 0 -0.245477 0.000000 0.995215 3 1 0 0.892994 0.000000 0.549706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990655 0.000000 3 H 0.990649 1.222536 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 671.0252450 464.5445245 274.5063419 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9795810355 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.43D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000404 0.000000 0.001024 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3863894093 A.U. after 7 cycles NFock= 7 Conv=0.79D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.023722904 0.000000000 0.060626452 2 1 -0.050537075 0.000000000 -0.015179000 3 1 0.026814171 0.000000000 -0.045447452 ------------------------------------------------------------------- Cartesian Forces: Max 0.060626452 RMS 0.033010455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098784438 RMS 0.057033223 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 25 out of 101 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= -4.01D-06 DEPred=-4.03D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-03 DXNew= 8.4853D-01 1.2715D-02 Trust test= 9.94D-01 RLast= 4.24D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.30200 R2 0.14990 0.30298 A1 0.05763 0.05855 0.17492 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.452391000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588947D-01 Quartic linear search produced a step of -0.00775. Iteration 1 RMS(Cart)= 0.00001475 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 1.87207 0.00001 0.00002 0.00000 0.00002 1.87209 R2 1.87206 0.00001 0.00002 0.00000 0.00003 1.87208 A1 1.32994 0.09878 0.00000 0.00000 0.00000 1.32994 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.491158D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9907 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9906 -DE/DX = 0.0 ! ! A1 A(2,1,3) 76.2 -DE/DX = 0.0988 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01497910 RMS(Int)= 0.00009836 Iteration 2 RMS(Cart)= 0.00007543 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041367 0.000000 0.050817 2 1 0 -0.254530 0.000000 0.996259 3 1 0 0.900354 0.000000 0.544330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.990665 0.000000 3 H 0.990664 1.240160 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 652.0883552 472.9701854 274.1353798 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9733236393 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.42D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002239 0.000000 0.005729 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3885675316 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.023455118 0.000000000 0.059929615 2 1 -0.047141453 0.000000000 -0.016106287 3 1 0.023686335 0.000000000 -0.043823328 ------------------------------------------------------------------- Cartesian Forces: Max 0.059929615 RMS 0.031806633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093228279 RMS 0.053835707 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.30200 R2 0.14990 0.30298 A1 0.05763 0.05855 0.17492 ITU= 0 Eigenvalues --- 0.15259 0.452391000.00000 RFO step: Lambda=-7.37887625D-06 EMin= 1.52588947D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00179786 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 1.87209 -0.00129 0.00000 -0.00285 -0.00285 1.86923 R2 1.87208 -0.00129 0.00000 -0.00286 -0.00286 1.86922 A1 1.35263 0.09323 0.00000 0.00000 0.00000 1.35263 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.001937 0.001800 NO RMS Displacement 0.001798 0.001200 NO Predicted change in Energy=-3.689438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041655 0.000000 0.051548 2 1 0 -0.253792 0.000000 0.995550 3 1 0 0.899330 0.000000 0.544308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.989156 0.000000 3 H 0.989151 1.238268 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 654.0823448 474.4164582 274.9736451 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9870327145 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.41D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000381 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3885711998 A.U. after 7 cycles NFock= 7 Conv=0.73D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.022825794 0.000000000 0.058327280 2 1 -0.047764988 0.000000000 -0.014939123 3 1 0.024939194 0.000000000 -0.043388157 ------------------------------------------------------------------- Cartesian Forces: Max 0.058327280 RMS 0.031503537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093547071 RMS 0.054009427 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 26 out of 101 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= -3.67D-06 DEPred=-3.69D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-03 DXNew= 8.4853D-01 1.2116D-02 Trust test= 9.94D-01 RLast= 4.04D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.30384 R2 0.15160 0.30454 A1 0.05538 0.05625 0.17367 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.455791000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52588971D-01 Quartic linear search produced a step of -0.00742. Iteration 1 RMS(Cart)= 0.00001344 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 1.86923 0.00001 0.00002 0.00000 0.00002 1.86926 R2 1.86922 0.00001 0.00002 0.00000 0.00002 1.86924 A1 1.35263 0.09355 0.00000 0.00000 0.00000 1.35263 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-2.076755D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9892 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9892 -DE/DX = 0.0 ! ! A1 A(2,1,3) 77.5 -DE/DX = 0.0935 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01488244 RMS(Int)= 0.00009821 Iteration 2 RMS(Cart)= 0.00007579 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.043372 0.000000 0.055933 2 1 0 -0.262770 0.000000 0.996535 3 1 0 0.906590 0.000000 0.538938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.989168 0.000000 3 H 0.989161 1.255706 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 636.0427509 483.2266749 274.6012859 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9810013252 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.41D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002272 0.000000 0.005801 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3906313050 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.022494274 0.000000000 0.057480045 2 1 -0.044414696 0.000000000 -0.015763394 3 1 0.021920422 0.000000000 -0.041716650 ------------------------------------------------------------------- Cartesian Forces: Max 0.057480045 RMS 0.030279956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088061794 RMS 0.050852613 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.30384 R2 0.15160 0.30454 A1 0.05538 0.05625 0.17367 ITU= 0 Eigenvalues --- 0.15259 0.455791000.00000 RFO step: Lambda=-6.76890057D-06 EMin= 1.52588971D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00172616 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 1.86926 -0.00124 0.00000 -0.00273 -0.00273 1.86652 R2 1.86924 -0.00124 0.00000 -0.00272 -0.00272 1.86653 A1 1.37532 0.08806 0.00000 0.00000 0.00000 1.37532 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.001863 0.001800 NO RMS Displacement 0.001726 0.001200 NO Predicted change in Energy=-3.384450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.043640 0.000000 0.056626 2 1 0 -0.262052 0.000000 0.995853 3 1 0 0.905604 0.000000 0.538927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.987722 0.000000 3 H 0.987723 1.253875 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 637.9012130 484.6386218 275.4036473 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9941126114 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.40D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000354 0.000000 0.000917 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3906346707 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.021898278 0.000000000 0.055944641 2 1 -0.045017495 0.000000000 -0.014640482 3 1 0.023119217 0.000000000 -0.041304159 ------------------------------------------------------------------- Cartesian Forces: Max 0.055944641 RMS 0.029982935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088354382 RMS 0.051011427 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 27 out of 101 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= -3.37D-06 DEPred=-3.38D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-03 DXNew= 8.4853D-01 1.1561D-02 Trust test= 9.94D-01 RLast= 3.85D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.30660 R2 0.15324 0.30507 A1 0.05338 0.05400 0.17256 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.459081000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52590522D-01 Quartic linear search produced a step of -0.00712. Iteration 1 RMS(Cart)= 0.00001720 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 1.86652 0.00001 0.00002 0.00002 0.00004 1.86656 R2 1.86653 0.00001 0.00002 -0.00002 0.00000 1.86652 A1 1.37532 0.08835 0.00000 0.00000 0.00000 1.37532 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-2.344042D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9877 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 78.8 -DE/DX = 0.0884 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01478627 RMS(Int)= 0.00009807 Iteration 2 RMS(Cart)= 0.00007615 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.045385 0.000000 0.061065 2 1 0 -0.270955 0.000000 0.996781 3 1 0 0.912762 0.000000 0.533560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.987743 0.000000 3 H 0.987722 1.271125 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 620.7055783 493.8524750 275.0300760 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9882965808 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.39D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002310 0.000000 0.005870 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3925777493 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.021499704 0.000000000 0.054956787 2 1 -0.041710876 0.000000000 -0.015370152 3 1 0.020211172 0.000000000 -0.039586635 ------------------------------------------------------------------- Cartesian Forces: Max 0.054956787 RMS 0.028740443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082938177 RMS 0.047894323 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.30660 R2 0.15324 0.30507 A1 0.05338 0.05400 0.17256 ITU= 0 Eigenvalues --- 0.15259 0.459081000.00000 RFO step: Lambda=-6.22377566D-06 EMin= 1.52590522D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00165942 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 1.86656 -0.00120 0.00000 -0.00263 -0.00263 1.86394 R2 1.86652 -0.00119 0.00000 -0.00258 -0.00258 1.86394 A1 1.39801 0.08294 0.00000 0.00000 0.00000 1.39801 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.001792 0.001800 YES RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-3.111888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.045633 0.000000 0.061722 2 1 0 -0.270255 0.000000 0.996125 3 1 0 0.911814 0.000000 0.533559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.986354 0.000000 3 H 0.986356 1.269352 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 622.4407309 495.2330177 275.7989099 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0008509971 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.39D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000327 0.000000 0.000871 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3925808446 A.U. after 7 cycles NFock= 7 Conv=0.62D-09 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.020937690 0.000000000 0.053483489 2 1 -0.042295533 0.000000000 -0.014286949 3 1 0.021357843 0.000000000 -0.039196540 ------------------------------------------------------------------- Cartesian Forces: Max 0.053483489 RMS 0.028449616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083207322 RMS 0.048039770 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 28 out of 101 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=-3.11D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-03 DXNew= 8.4853D-01 1.1046D-02 Trust test= 9.95D-01 RLast= 3.68D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.30984 R2 0.15481 0.30501 A1 0.05156 0.05182 0.17156 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.462261000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52593998D-01 Quartic linear search produced a step of -0.00686. Iteration 1 RMS(Cart)= 0.00002020 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 1.86394 0.00001 0.00002 0.00003 0.00005 1.86398 R2 1.86394 0.00000 0.00002 -0.00003 -0.00001 1.86393 A1 1.39801 0.08321 0.00000 0.00000 0.00000 1.39801 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.652958D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9864 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9864 -DE/DX = 0.0 ! ! A1 A(2,1,3) 80.1 -DE/DX = 0.0832 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01469054 RMS(Int)= 0.00009793 Iteration 2 RMS(Cart)= 0.00007651 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047402 0.000000 0.066214 2 1 0 -0.279081 0.000000 0.996993 3 1 0 0.918871 0.000000 0.528198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.986378 0.000000 3 H 0.986351 1.286413 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 606.0396586 504.8709544 275.4243386 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 8.9952407428 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.38D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002342 0.000000 0.005941 Rot= 1.000000 0.000000 0.000003 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3944079184 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.020479882 0.000000000 0.052360367 2 1 -0.039034538 0.000000000 -0.014922138 3 1 0.018554656 0.000000000 -0.037438229 ------------------------------------------------------------------- Cartesian Forces: Max 0.052360367 RMS 0.027189245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077859162 RMS 0.044961836 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.30984 R2 0.15481 0.30501 A1 0.05156 0.05182 0.17156 ITU= 0 Eigenvalues --- 0.15259 0.462261000.00000 RFO step: Lambda=-5.73483655D-06 EMin= 1.52593998D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00159710 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 1.86398 -0.00116 0.00000 -0.00250 -0.00250 1.86148 R2 1.86393 -0.00114 0.00000 -0.00248 -0.00248 1.86146 A1 1.42070 0.07786 0.00000 0.00000 0.00000 1.42070 Item Value Threshold Converged? Maximum Force 0.001159 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.001736 0.001800 YES RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-2.867418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.047640 0.000000 0.066836 2 1 0 -0.278401 0.000000 0.996367 3 1 0 0.917953 0.000000 0.528203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.985053 0.000000 3 H 0.985040 1.284694 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 607.6624304 506.2228334 276.1618339 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0072758304 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.37D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000314 0.000000 0.000823 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3944107711 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.019936914 0.000000000 0.050950791 2 1 -0.039598850 0.000000000 -0.013885746 3 1 0.019661936 0.000000000 -0.037065045 ------------------------------------------------------------------- Cartesian Forces: Max 0.050950791 RMS 0.026904679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078107294 RMS 0.045095268 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 29 out of 101 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= -2.85D-06 DEPred=-2.87D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-03 DXNew= 8.4853D-01 1.0567D-02 Trust test= 9.95D-01 RLast= 3.52D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.31046 R2 0.15636 0.30747 A1 0.04957 0.05006 0.17067 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15259 0.465331000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52594709D-01 Quartic linear search produced a step of -0.00657. Iteration 1 RMS(Cart)= 0.00001394 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 1.86148 0.00001 0.00002 -0.00002 0.00000 1.86148 R2 1.86146 0.00001 0.00002 0.00002 0.00003 1.86149 A1 1.42070 0.07811 0.00000 0.00000 0.00000 1.42070 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.613411D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9851 -DE/DX = 0.0 ! ! R2 R(1,3) 0.985 -DE/DX = 0.0 ! ! A1 A(2,1,3) 81.4 -DE/DX = 0.0781 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01459522 RMS(Int)= 0.00009780 Iteration 2 RMS(Cart)= 0.00007688 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.049415 0.000000 0.071388 2 1 0 -0.287146 0.000000 0.997162 3 1 0 0.924923 0.000000 0.522856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.985054 0.000000 3 H 0.985056 1.301567 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 592.0097877 516.3064841 275.7863435 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0018602079 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.37D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002347 0.000000 0.006022 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3961229001 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.019453098 0.000000000 0.049688100 2 1 -0.036393150 0.000000000 -0.014408756 3 1 0.016940052 0.000000000 -0.035279345 ------------------------------------------------------------------- Cartesian Forces: Max 0.049688100 RMS 0.025627679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072826713 RMS 0.042056291 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.31046 R2 0.15636 0.30747 A1 0.04957 0.05006 0.17067 ITU= 0 Eigenvalues --- 0.15259 0.465331000.00000 RFO step: Lambda=-5.29765659D-06 EMin= 1.52594709D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00153952 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 1.86148 -0.00111 0.00000 -0.00233 -0.00233 1.85915 R2 1.86149 -0.00111 0.00000 -0.00244 -0.00244 1.85905 A1 1.44339 0.07283 0.00000 0.00000 0.00000 1.44339 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.001710 0.001800 YES RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-2.648828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.049664 0.000000 0.071969 2 1 0 -0.286490 0.000000 0.996578 3 1 0 0.924018 0.000000 0.522859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.983819 0.000000 3 H 0.983766 1.299899 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 593.5302569 517.6325010 276.4946441 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0134125193 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.36D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000334 0.000000 0.000767 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3961255346 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.018893497 0.000000000 0.048351989 2 1 -0.036928537 0.000000000 -0.013440785 3 1 0.018035040 0.000000000 -0.034911204 ------------------------------------------------------------------- Cartesian Forces: Max 0.048351989 RMS 0.025349349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073056015 RMS 0.042178913 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 30 out of 101 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= -2.63D-06 DEPred=-2.65D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-03 DXNew= 8.4853D-01 1.0125D-02 Trust test= 9.95D-01 RLast= 3.37D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.30378 R2 0.15767 0.31718 A1 0.04695 0.04911 0.16986 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15267 0.468301000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52668770D-01 Quartic linear search produced a step of -0.00677. Iteration 1 RMS(Cart)= 0.00007651 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 1.85915 -0.00001 0.00002 -0.00013 -0.00011 1.85903 R2 1.85905 0.00003 0.00002 0.00012 0.00014 1.85919 A1 1.44339 0.07306 0.00000 0.00000 0.00000 1.44339 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-2.589065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9838 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9838 -DE/DX = 0.0 ! ! A1 A(2,1,3) 82.7 -DE/DX = 0.0731 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01450023 RMS(Int)= 0.00009768 Iteration 2 RMS(Cart)= 0.00007724 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051422 0.000000 0.076590 2 1 0 -0.295146 0.000000 0.997282 3 1 0 0.930916 0.000000 0.517534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.983759 0.000000 3 H 0.983841 1.316581 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 578.5846867 528.1863170 276.1190108 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0081922943 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.36D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002314 0.000000 0.006118 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3977238254 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.018429199 0.000000000 0.046939056 2 1 -0.033792635 0.000000000 -0.013824595 3 1 0.015363437 0.000000000 -0.033114462 ------------------------------------------------------------------- Cartesian Forces: Max 0.046939056 RMS 0.024056819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067843193 RMS 0.039179049 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.30378 R2 0.15767 0.31718 A1 0.04695 0.04911 0.16986 ITU= 0 Eigenvalues --- 0.15267 0.468301000.00000 RFO step: Lambda=-4.90265942D-06 EMin= 1.52668770D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00148534 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 1.85903 -0.00103 0.00000 -0.00213 -0.00213 1.85690 R2 1.85919 -0.00111 0.00000 -0.00244 -0.00244 1.85675 A1 1.46608 0.06784 0.00000 0.00000 0.00000 1.46608 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.001485 0.001200 NO Predicted change in Energy=-2.451330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051692 0.000000 0.077127 2 1 0 -0.294517 0.000000 0.996747 3 1 0 0.930016 0.000000 0.517531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.982630 0.000000 3 H 0.982552 1.314963 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 580.0092222 529.4867733 276.7988463 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0192750571 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.35D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000372 0.000000 0.000704 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3977262621 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.017831220 0.000000000 0.045683693 2 1 -0.034292939 0.000000000 -0.012938632 3 1 0.016461719 0.000000000 -0.032745062 ------------------------------------------------------------------- Cartesian Forces: Max 0.045683693 RMS 0.023785134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068055185 RMS 0.039291688 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 31 out of 101 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= -2.44D-06 DEPred=-2.45D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-03 DXNew= 8.4853D-01 9.7133D-03 Trust test= 9.94D-01 RLast= 3.24D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29181 R2 0.15784 0.33219 A1 0.04391 0.04858 0.16910 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15287 0.471131000.00000 RFO step: Lambda=-1.22263880D-08 EMin= 1.52874467D-01 Quartic linear search produced a step of -0.00731. Iteration 1 RMS(Cart)= 0.00011903 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 1.85690 -0.00003 0.00002 -0.00021 -0.00020 1.85670 R2 1.85675 0.00004 0.00002 0.00019 0.00020 1.85696 A1 1.46608 0.06806 0.00000 0.00000 0.00000 1.46608 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-6.246313D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9826 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9826 -DE/DX = 0.0 ! ! A1 A(2,1,3) 84.0 -DE/DX = 0.0681 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01440552 RMS(Int)= 0.00009756 Iteration 2 RMS(Cart)= 0.00007761 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.053446 0.000000 0.081813 2 1 0 -0.303085 0.000000 0.997369 3 1 0 0.936830 0.000000 0.512224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.982526 0.000000 3 H 0.982660 1.331449 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 565.7352893 540.5395901 276.4252602 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0142745343 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.35D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002303 0.000000 0.006207 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3992118737 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.017366111 0.000000000 0.044132390 2 1 -0.031223351 0.000000000 -0.013200578 3 1 0.013857240 0.000000000 -0.030931812 ------------------------------------------------------------------- Cartesian Forces: Max 0.044132390 RMS 0.022477650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062910975 RMS 0.036331454 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29181 R2 0.15784 0.33219 A1 0.04391 0.04858 0.16910 ITU= 0 Eigenvalues --- 0.15287 0.471131000.00000 RFO step: Lambda=-4.52739572D-06 EMin= 1.52874467D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00143081 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 1.85670 -0.00097 0.00000 -0.00208 -0.00208 1.85463 R2 1.85696 -0.00109 0.00000 -0.00230 -0.00230 1.85466 A1 1.48877 0.06291 0.00000 0.00000 0.00000 1.48877 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-2.263698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.053692 0.000000 0.082327 2 1 0 -0.302468 0.000000 0.996847 3 1 0 0.935969 0.000000 0.512232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.981426 0.000000 3 H 0.981443 1.329879 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 567.0714860 541.8167167 277.0782572 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0249153662 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.34D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000335 0.000000 0.000675 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3992141267 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016813320 0.000000000 0.042921826 2 1 -0.031715045 0.000000000 -0.012334461 3 1 0.014901726 0.000000000 -0.030587365 ------------------------------------------------------------------- Cartesian Forces: Max 0.042921826 RMS 0.022212615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063107329 RMS 0.036435034 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 32 out of 101 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= -2.25D-06 DEPred=-2.26D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-03 DXNew= 8.4853D-01 9.3003D-03 Trust test= 9.95D-01 RLast= 3.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.29784 R2 0.15977 0.32900 A1 0.04296 0.04655 0.16847 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15289 0.473941000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.52891981D-01 Quartic linear search produced a step of -0.00601. Iteration 1 RMS(Cart)= 0.00004137 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 1.85463 0.00002 0.00001 0.00007 0.00008 1.85471 R2 1.85466 0.00000 0.00001 -0.00007 -0.00005 1.85461 A1 1.48877 0.06311 0.00000 0.00000 0.00000 1.48877 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-8.001615D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9814 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 85.3 -DE/DX = 0.0631 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01431123 RMS(Int)= 0.00009744 Iteration 2 RMS(Cart)= 0.00007798 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.055557 0.000000 0.087026 2 1 0 -0.310988 0.000000 0.997481 3 1 0 0.942622 0.000000 0.506899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.981470 0.000000 3 H 0.981416 1.346183 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 553.4361691 553.3650850 276.7003124 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0200191411 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.34D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002474 0.000000 0.006213 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4005882284 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.016141373 0.000000000 0.041335316 2 1 -0.028642629 0.000000000 -0.012636227 3 1 0.012501256 0.000000000 -0.028699089 ------------------------------------------------------------------- Cartesian Forces: Max 0.041335316 RMS 0.020894300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058030149 RMS 0.033513711 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.29784 R2 0.15977 0.32900 A1 0.04296 0.04655 0.16847 ITU= 0 Eigenvalues --- 0.15289 0.473941000.00000 RFO step: Lambda=-4.28199060D-06 EMin= 1.52891981D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00141412 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 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 1.85471 -0.00102 0.00000 -0.00249 -0.00249 1.85222 R2 1.85461 -0.00098 0.00000 -0.00177 -0.00177 1.85284 A1 1.51146 0.05803 0.00000 0.00000 0.00000 1.51146 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.001380 0.001800 YES RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-2.140995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.055631 0.000000 0.087584 2 1 0 -0.310331 0.000000 0.996854 3 1 0 0.941892 0.000000 0.506968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.980152 0.000000 3 H 0.980481 1.344638 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 554.8602682 554.4865451 277.3366718 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0303857242 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.33D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000064 0.000000 0.000755 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4005902908 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.015901030 0.000000000 0.040042782 2 1 -0.029218140 0.000000000 -0.011586610 3 1 0.013317111 0.000000000 -0.028456172 ------------------------------------------------------------------- Cartesian Forces: Max 0.040042782 RMS 0.020632541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058214904 RMS 0.033610610 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 33 out of 101 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=-2.14D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-03 DXNew= 8.4853D-01 9.1620D-03 Trust test= 9.63D-01 RLast= 3.05D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.36903 R2 0.15072 0.26540 A1 0.04696 0.03836 0.16778 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15784 0.476591000.00000 RFO step: Lambda=-2.62400087D-07 EMin= 1.57838168D-01 Quartic linear search produced a step of -0.03656. Iteration 1 RMS(Cart)= 0.00053688 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 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 1.85222 0.00016 0.00009 0.00075 0.00084 1.85306 R2 1.85284 -0.00013 0.00006 -0.00105 -0.00099 1.85185 A1 1.51146 0.05821 0.00000 0.00000 0.00000 1.51146 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.341954D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9802 -DE/DX = 0.0002 ! ! R2 R(1,3) 0.9805 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 86.6 -DE/DX = 0.0582 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01421633 RMS(Int)= 0.00009733 Iteration 2 RMS(Cart)= 0.00007835 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.057817 0.000000 0.092242 2 1 0 -0.318829 0.000000 0.997619 3 1 0 0.948205 0.000000 0.501545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.980596 0.000000 3 H 0.979959 1.360685 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 566.8312872 541.6800946 276.9851806 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0260864931 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.33D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002972 0.000000 0.006122 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4018542125 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.014627461 0.000000000 0.038516687 2 1 -0.026051713 0.000000000 -0.012142728 3 1 0.011424252 0.000000000 -0.026373959 ------------------------------------------------------------------- Cartesian Forces: Max 0.038516687 RMS 0.019292297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053213894 RMS 0.030733120 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.36903 R2 0.15072 0.26540 A1 0.04696 0.03836 0.16778 ITU= 0 Eigenvalues --- 0.15784 0.476591000.00000 RFO step: Lambda=-4.03352607D-06 EMin= 1.57838168D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00138418 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 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 1.85306 -0.00120 0.00000 -0.00298 -0.00298 1.85008 R2 1.85185 -0.00064 0.00000 -0.00071 -0.00071 1.85115 A1 1.53414 0.05321 0.00000 0.00000 0.00000 1.53414 Item Value Threshold Converged? Maximum Force 0.001205 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-2.016763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.057592 0.000000 0.092832 2 1 0 -0.318168 0.000000 0.996872 3 1 0 0.947768 0.000000 0.501702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.979022 0.000000 3 H 0.979585 1.359333 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 567.9584581 542.7594549 277.5365550 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0350655173 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.33D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= -0.000400 0.000000 0.000831 Rot= 1.000000 0.000000 -0.000122 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4018560142 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.014953220 0.000000000 0.037192154 2 1 -0.026720941 0.000000000 -0.010872192 3 1 0.011767721 0.000000000 -0.026319962 ------------------------------------------------------------------- Cartesian Forces: Max 0.037192154 RMS 0.019062144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053368686 RMS 0.030813141 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 34 out of 101 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= -1.80D-06 DEPred=-2.02D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-03 DXNew= 8.4853D-01 9.1747D-03 Trust test= 8.93D-01 RLast= 3.06D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.46100 R2 0.06999 0.19152 A1 0.04634 0.02394 0.16624 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.17443 0.478101000.00000 RFO step: Lambda=-6.43786858D-07 EMin= 1.74427225D-01 Quartic linear search produced a step of -0.09749. Iteration 1 RMS(Cart)= 0.00081827 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000027 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 1.85008 0.00022 0.00029 0.00045 0.00074 1.85082 R2 1.85115 -0.00029 0.00007 -0.00187 -0.00180 1.84935 A1 1.53414 0.05337 0.00000 0.00000 0.00000 1.53414 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000257 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000818 0.001200 YES Predicted change in Energy=-3.433497D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.979 -DE/DX = 0.0002 ! ! R2 R(1,3) 0.9796 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 87.9 -DE/DX = 0.0534 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01411981 RMS(Int)= 0.00009720 Iteration 2 RMS(Cart)= 0.00007870 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.059964 0.000000 0.097599 2 1 0 -0.326488 0.000000 0.997547 3 1 0 0.953716 0.000000 0.496260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.979414 0.000000 3 H 0.978633 1.374849 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 580.9948992 530.5777142 277.3214650 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0331423628 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.32D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003250 0.000000 0.006251 Rot= 1.000000 0.000000 0.000132 0.000000 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4030115288 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.013300168 0.000000000 0.035410624 2 1 -0.023641106 0.000000000 -0.011322148 3 1 0.010340938 0.000000000 -0.024088476 ------------------------------------------------------------------- Cartesian Forces: Max 0.035410624 RMS 0.017654365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048474210 RMS 0.027994294 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.46100 R2 0.06999 0.19152 A1 0.04634 0.02394 0.16624 ITU= 0 Eigenvalues --- 0.17443 0.478101000.00000 RFO step: Lambda=-2.74204949D-06 EMin= 1.74427225D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00113438 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 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 1.85082 -0.00108 0.00000 -0.00216 -0.00216 1.84866 R2 1.84935 -0.00037 0.00000 -0.00114 -0.00114 1.84821 A1 1.55683 0.04847 0.00000 0.00000 0.00000 1.55683 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-1.371025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.059936 0.000000 0.098054 2 1 0 -0.325939 0.000000 0.997006 3 1 0 0.953195 0.000000 0.496346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.978271 0.000000 3 H 0.978033 1.373624 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 582.0275388 531.5275073 277.8162139 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0411945842 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.32D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= -0.000083 0.000000 0.000625 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4030128379 A.U. after 6 cycles NFock= 6 Conv=0.87D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.013271637 0.000000000 0.034351730 2 1 -0.024147532 0.000000000 -0.010404709 3 1 0.010875895 0.000000000 -0.023947021 ------------------------------------------------------------------- Cartesian Forces: Max 0.034351730 RMS 0.017446056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048608531 RMS 0.028064351 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 35 out of 101 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= -1.31D-06 DEPred=-1.37D-06 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-03 DXNew= 8.4853D-01 7.3219D-03 Trust test= 9.55D-01 RLast= 2.44D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.41557 R2 0.12451 0.24730 A1 0.04506 0.03257 0.16662 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18116 0.481711000.00000 RFO step: Lambda=-1.73022033D-07 EMin= 1.81161453D-01 Quartic linear search produced a step of -0.04424. Iteration 1 RMS(Cart)= 0.00041257 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 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 1.84866 -0.00004 0.00010 -0.00046 -0.00036 1.84830 R2 1.84821 0.00018 0.00005 0.00086 0.00091 1.84913 A1 1.55683 0.04861 0.00000 0.00000 0.00000 1.55683 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-8.933735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9783 -DE/DX = 0.0 ! ! R2 R(1,3) 0.978 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 89.2 -DE/DX = 0.0486 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01403055 RMS(Int)= 0.00009713 Iteration 2 RMS(Cart)= 0.00007910 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.061595 0.000000 0.102941 2 1 0 -0.334226 0.000000 0.997350 3 1 0 0.959823 0.000000 0.491115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.978080 0.000000 3 H 0.978516 1.389546 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 595.1718105 519.4164664 277.3598513 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0354871490 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.32D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002137 0.000000 0.006493 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4040598093 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.013010212 0.000000000 0.032446461 2 1 -0.021316581 0.000000000 -0.010278734 3 1 0.008306368 0.000000000 -0.022167727 ------------------------------------------------------------------- Cartesian Forces: Max 0.032446461 RMS 0.016133097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043719063 RMS 0.025254174 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.41557 R2 0.12451 0.24730 A1 0.04506 0.03257 0.16662 ITU= 0 Eigenvalues --- 0.18116 0.481711000.00000 RFO step: Lambda=-5.61878095D-06 EMin= 1.81161453D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00201501 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000063 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 1.84830 -0.00077 0.00000 -0.00052 -0.00052 1.84778 R2 1.84913 -0.00117 0.00000 -0.00446 -0.00446 1.84467 A1 1.57952 0.04372 0.00000 0.00000 0.00000 1.57952 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.002761 0.001800 NO RMS Displacement 0.002015 0.001200 NO Predicted change in Energy=-2.809390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.062506 0.000000 0.103250 2 1 0 -0.333677 0.000000 0.997194 3 1 0 0.958362 0.000000 0.490962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.977802 0.000000 3 H 0.976155 1.387673 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 596.7920323 520.8102185 278.1091292 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0476920333 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.31D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.001386 0.000000 0.000321 Rot= 1.000000 0.000000 0.000206 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4040605422 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.011145974 0.000000000 0.031557182 2 1 -0.021517379 0.000000000 -0.010104032 3 1 0.010371405 0.000000000 -0.021453150 ------------------------------------------------------------------- Cartesian Forces: Max 0.031557182 RMS 0.015821860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043915769 RMS 0.025363100 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 36 out of 101 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= -7.33D-07 DEPred=-2.81D-06 R= 2.61D-01 Trust test= 2.61D-01 RLast= 4.49D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.31573 R2 0.01978 0.48326 A1 0.02691 0.04093 0.16549 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.31343 0.485561000.00000 RFO step: Lambda=-1.27474409D-06 EMin= 3.13425772D-01 Quartic linear search produced a step of -0.42457. Iteration 1 RMS(Cart)= 0.00113202 RMS(Int)= 0.00000068 Iteration 2 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 1.84778 -0.00052 0.00022 -0.00200 -0.00178 1.84600 R2 1.84467 0.00100 0.00189 0.00023 0.00213 1.84679 A1 1.57952 0.04392 0.00000 0.00000 0.00000 1.57952 Item Value Threshold Converged? Maximum Force 0.000998 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-1.528801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.061809 0.000000 0.103476 2 1 0 -0.333521 0.000000 0.996767 3 1 0 0.958904 0.000000 0.491163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.976860 0.000000 3 H 0.977282 1.387803 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 596.6674618 520.7218457 278.0568777 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0468334162 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.31D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= -0.001101 0.000000 0.000386 Rot= 1.000000 0.000000 -0.000205 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4040617163 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.012493410 0.000000000 0.031146878 2 1 -0.021886897 0.000000000 -0.009308427 3 1 0.009393487 0.000000000 -0.021838450 ------------------------------------------------------------------- Cartesian Forces: Max 0.031146878 RMS 0.015836147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043902276 RMS 0.025347784 Search for a local minimum. Step number 3 out of a maximum of 20 on scan point 36 out of 101 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 DE= -1.17D-06 DEPred=-1.53D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-03 DXNew= 8.4853D-01 8.3258D-03 Trust test= 7.68D-01 RLast= 2.78D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.48367 R2 -0.00158 0.48629 A1 0.03943 0.03932 0.16642 ITU= 1 0 0 Eigenvalues --- 0.48293 0.487031000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.11234463D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81350 0.18650 Iteration 1 RMS(Cart)= 0.00031126 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 1.84600 0.00035 0.00033 0.00038 0.00071 1.84671 R2 1.84679 -0.00004 -0.00040 0.00032 -0.00008 1.84671 A1 1.57952 0.04390 0.00000 0.00000 0.00000 1.57952 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000246 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.246111D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9769 -DE/DX = 0.0003 ! ! R2 R(1,3) 0.9773 -DE/DX = 0.0 ! ! A1 A(2,1,3) 90.5 -DE/DX = 0.0439 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01393619 RMS(Int)= 0.00009703 Iteration 2 RMS(Cart)= 0.00007946 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.063842 0.000000 0.108264 2 1 0 -0.341848 0.000000 0.997313 3 1 0 0.965198 0.000000 0.485829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.977238 0.000000 3 H 0.977239 1.403561 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 610.4312720 509.0956121 277.5885836 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0410675614 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.31D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002725 0.000000 0.006317 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4050028288 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.011522630 0.000000000 0.029452571 2 1 -0.018883895 0.000000000 -0.009590369 3 1 0.007361265 0.000000000 -0.019862202 ------------------------------------------------------------------- Cartesian Forces: Max 0.029452571 RMS 0.014520089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039081131 RMS 0.022575066 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.48367 R2 -0.00158 0.48629 A1 0.03943 0.03932 0.16642 ITU= 0 Eigenvalues --- 0.48293 0.487031000.00000 RFO step: Lambda=-3.23953140D-06 EMin= 4.82933395D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00122988 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 1.84671 -0.00089 0.00000 -0.00184 -0.00184 1.84487 R2 1.84671 -0.00088 0.00000 -0.00182 -0.00182 1.84489 A1 1.60221 0.03908 0.00000 0.00000 0.00000 1.60221 Item Value Threshold Converged? Maximum Force 0.000886 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-1.619766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.064004 0.000000 0.108683 2 1 0 -0.341281 0.000000 0.996848 3 1 0 0.964470 0.000000 0.485874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.976265 0.000000 3 H 0.976275 1.402170 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 611.6432120 510.1063615 278.1397032 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0500381006 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.31D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000212 0.000000 0.000555 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4050044392 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.011126791 0.000000000 0.028425657 2 1 -0.019343826 0.000000000 -0.008816764 3 1 0.008217034 0.000000000 -0.019608893 ------------------------------------------------------------------- Cartesian Forces: Max 0.028425657 RMS 0.014281965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039221592 RMS 0.022644597 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 37 out of 101 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= -1.61D-06 DEPred=-1.62D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-03 DXNew= 8.4853D-01 7.7662D-03 Trust test= 9.94D-01 RLast= 2.59D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.48668 R2 0.00008 0.48661 A1 0.03853 0.03821 0.16605 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48656 0.486741000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86558241D-01 Quartic linear search produced a step of -0.00682. Iteration 1 RMS(Cart)= 0.00000886 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 1.84487 0.00001 0.00001 0.00000 0.00002 1.84489 R2 1.84489 0.00000 0.00001 -0.00001 0.00001 1.84490 A1 1.60221 0.03922 0.00000 0.00000 0.00000 1.60221 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-8.862677D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9763 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9763 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.8 -DE/DX = 0.0392 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01384295 RMS(Int)= 0.00009693 Iteration 2 RMS(Cart)= 0.00007983 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.065947 0.000000 0.113645 2 1 0 -0.349393 0.000000 0.997163 3 1 0 0.970637 0.000000 0.480599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.976274 0.000000 3 H 0.976279 1.417504 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 626.2921655 499.1297365 277.7634263 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0458969303 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002571 0.000000 0.006563 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4058405925 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.010321899 0.000000000 0.026382564 2 1 -0.016555347 0.000000000 -0.008730845 3 1 0.006233448 0.000000000 -0.017651720 ------------------------------------------------------------------- Cartesian Forces: Max 0.026382564 RMS 0.012924256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034496896 RMS 0.019929116 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.48668 R2 0.00008 0.48661 A1 0.03853 0.03821 0.16605 ITU= 0 Eigenvalues --- 0.48656 0.486741000.00000 RFO step: Lambda=-3.02675393D-06 EMin= 4.86558241D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00119132 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 1.84489 -0.00086 0.00000 -0.00176 -0.00176 1.84313 R2 1.84490 -0.00086 0.00000 -0.00176 -0.00176 1.84314 A1 1.62490 0.03450 0.00000 0.00000 0.00000 1.62490 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.001339 0.001800 YES RMS Displacement 0.001191 0.001200 YES Predicted change in Energy=-1.513377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.066103 0.000000 0.114043 2 1 0 -0.348840 0.000000 0.996716 3 1 0 0.969929 0.000000 0.480646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.975340 0.000000 3 H 0.975346 1.416149 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 627.4910696 500.0852149 278.2951457 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0545510201 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000205 0.000000 0.000527 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4058421003 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009937898 0.000000000 0.025398259 2 1 -0.017003355 0.000000000 -0.007987753 3 1 0.007065456 0.000000000 -0.017410506 ------------------------------------------------------------------- Cartesian Forces: Max 0.025398259 RMS 0.012692071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034628431 RMS 0.019992734 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 38 out of 101 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= -1.51D-06 DEPred=-1.51D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-03 DXNew= 8.4853D-01 7.4810D-03 Trust test= 9.96D-01 RLast= 2.49D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.48784 R2 0.00125 0.48779 A1 0.03746 0.03714 0.16569 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.489071000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565213D-01 Quartic linear search produced a step of -0.00476. Iteration 1 RMS(Cart)= 0.00000567 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 1.84313 0.00000 0.00001 0.00000 0.00001 1.84313 R2 1.84314 0.00000 0.00001 0.00000 0.00001 1.84315 A1 1.62490 0.03463 0.00000 0.00000 0.00000 1.62490 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-3.466486D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9753 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9753 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.1 -DE/DX = 0.0346 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01374992 RMS(Int)= 0.00009684 Iteration 2 RMS(Cart)= 0.00008020 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068064 0.000000 0.119055 2 1 0 -0.356867 0.000000 0.996968 3 1 0 0.975995 0.000000 0.475383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.975345 0.000000 3 H 0.975351 1.431283 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 642.8722249 489.5654447 277.9208385 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0505603198 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002594 0.000000 0.006630 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4065748794 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.009109385 0.000000000 0.023283283 2 1 -0.014274565 0.000000000 -0.007836154 3 1 0.005165180 0.000000000 -0.015447128 ------------------------------------------------------------------- Cartesian Forces: Max 0.023283283 RMS 0.011331145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029977745 RMS 0.017321074 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.48784 R2 0.00125 0.48779 A1 0.03746 0.03714 0.16569 ITU= 0 Eigenvalues --- 0.48657 0.489071000.00000 RFO step: Lambda=-2.84963338D-06 EMin= 4.86565213D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00115951 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 1.84313 -0.00084 0.00000 -0.00171 -0.00171 1.84143 R2 1.84315 -0.00083 0.00000 -0.00171 -0.00171 1.84144 A1 1.64759 0.02998 0.00000 0.00000 0.00000 1.64759 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-1.424817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068213 0.000000 0.119436 2 1 0 -0.356324 0.000000 0.996536 3 1 0 0.975304 0.000000 0.475434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.974441 0.000000 3 H 0.974448 1.429958 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 644.0645416 490.4734276 278.4362903 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0589493390 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000197 0.000000 0.000504 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4065762992 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.008738833 0.000000000 0.022334311 2 1 -0.014714312 0.000000000 -0.007116753 3 1 0.005975480 0.000000000 -0.015217557 ------------------------------------------------------------------- Cartesian Forces: Max 0.022334311 RMS 0.011103694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030101647 RMS 0.017379194 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 39 out of 101 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= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-03 DXNew= 8.4853D-01 7.2415D-03 Trust test= 9.96D-01 RLast= 2.41D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.48898 R2 0.00239 0.48893 A1 0.03645 0.03614 0.16536 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.491341000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565353D-01 Quartic linear search produced a step of -0.00461. Iteration 1 RMS(Cart)= 0.00000534 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 1.84143 0.00000 0.00001 0.00000 0.00001 1.84143 R2 1.84144 0.00000 0.00001 0.00000 0.00001 1.84145 A1 1.64759 0.03010 0.00000 0.00000 0.00000 1.64759 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-3.055654D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9744 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9744 -DE/DX = 0.0 ! ! A1 A(2,1,3) 94.4 -DE/DX = 0.0301 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01365710 RMS(Int)= 0.00009675 Iteration 2 RMS(Cart)= 0.00008057 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.070193 0.000000 0.124496 2 1 0 -0.364269 0.000000 0.996727 3 1 0 0.981268 0.000000 0.470183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.974445 0.000000 3 H 0.974452 1.444894 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 660.2203818 480.3857690 278.0630944 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0550868777 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002619 0.000000 0.006694 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4072072203 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007886558 0.000000000 0.020157351 2 1 -0.012044276 0.000000000 -0.006906620 3 1 0.004157718 0.000000000 -0.013250730 ------------------------------------------------------------------- Cartesian Forces: Max 0.020157351 RMS 0.009741954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025526162 RMS 0.014752470 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.48898 R2 0.00239 0.48893 A1 0.03645 0.03614 0.16536 ITU= 0 Eigenvalues --- 0.48657 0.491341000.00000 RFO step: Lambda=-2.68889357D-06 EMin= 4.86565353D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00112982 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 1.84143 -0.00081 0.00000 -0.00165 -0.00165 1.83978 R2 1.84145 -0.00081 0.00000 -0.00165 -0.00165 1.83979 A1 1.67028 0.02553 0.00000 0.00000 0.00000 1.67028 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-1.344447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.070335 0.000000 0.124861 2 1 0 -0.363736 0.000000 0.996308 3 1 0 0.980592 0.000000 0.470237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.973570 0.000000 3 H 0.973577 1.443596 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 661.4081288 481.2499906 278.5633344 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0632283403 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000189 0.000000 0.000483 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4072085601 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.007528710 0.000000000 0.019241811 2 1 -0.012476476 0.000000000 -0.006209530 3 1 0.004947766 0.000000000 -0.013032282 ------------------------------------------------------------------- Cartesian Forces: Max 0.019241811 RMS 0.009518813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025643138 RMS 0.014805073 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 40 out of 101 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= -1.34D-06 DEPred=-1.34D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-03 DXNew= 8.4853D-01 7.0180D-03 Trust test= 9.97D-01 RLast= 2.34D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49008 R2 0.00349 0.49004 A1 0.03551 0.03520 0.16507 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.493551000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565404D-01 Quartic linear search produced a step of -0.00446. Iteration 1 RMS(Cart)= 0.00000504 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 1.83978 0.00000 0.00001 0.00000 0.00001 1.83979 R2 1.83979 0.00000 0.00001 0.00000 0.00001 1.83980 A1 1.67028 0.02564 0.00000 0.00000 0.00000 1.67028 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.699796D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9736 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.7 -DE/DX = 0.0256 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01356448 RMS(Int)= 0.00009666 Iteration 2 RMS(Cart)= 0.00008093 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.072334 0.000000 0.129969 2 1 0 -0.371597 0.000000 0.996439 3 1 0 0.986454 0.000000 0.464998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.973573 0.000000 3 H 0.973581 1.458332 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 678.3870481 471.5730774 278.1914441 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0594893118 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002644 0.000000 0.006757 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4077391901 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006655213 0.000000000 0.017009479 2 1 -0.009866193 0.000000000 -0.005944246 3 1 0.003210980 0.000000000 -0.011065233 ------------------------------------------------------------------- Cartesian Forces: Max 0.017009479 RMS 0.008158430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021144448 RMS 0.012224877 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49008 R2 0.00349 0.49004 A1 0.03551 0.03520 0.16507 ITU= 0 Eigenvalues --- 0.48657 0.493551000.00000 RFO step: Lambda=-2.54316491D-06 EMin= 4.86565404D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00110219 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 1.83979 -0.00079 0.00000 -0.00161 -0.00161 1.83818 R2 1.83980 -0.00079 0.00000 -0.00161 -0.00161 1.83820 A1 1.69297 0.02114 0.00000 0.00000 0.00000 1.69297 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.001102 0.001200 YES Predicted change in Energy=-1.271582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.072471 0.000000 0.130319 2 1 0 -0.371073 0.000000 0.996033 3 1 0 0.985794 0.000000 0.465055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.972724 0.000000 3 H 0.972732 1.457060 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 679.5722998 472.3969917 278.6774894 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0674000532 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000181 0.000000 0.000462 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4077404575 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.006309405 0.000000000 0.016125517 2 1 -0.010291557 0.000000000 -0.005268100 3 1 0.003982153 0.000000000 -0.010857418 ------------------------------------------------------------------- Cartesian Forces: Max 0.016125517 RMS 0.007939010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021255145 RMS 0.012271664 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 41 out of 101 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= -1.27D-06 DEPred=-1.27D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-03 DXNew= 8.4853D-01 6.8099D-03 Trust test= 9.97D-01 RLast= 2.27D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49116 R2 0.00457 0.49111 A1 0.03464 0.03433 0.16480 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.495701000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565403D-01 Quartic linear search produced a step of -0.00432. Iteration 1 RMS(Cart)= 0.00000476 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 1.83818 0.00000 0.00001 0.00000 0.00001 1.83819 R2 1.83820 0.00000 0.00001 0.00000 0.00001 1.83820 A1 1.69297 0.02126 0.00000 0.00000 0.00000 1.69297 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.397832D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9727 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 97.0 -DE/DX = 0.0213 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01347207 RMS(Int)= 0.00009658 Iteration 2 RMS(Cart)= 0.00008129 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.074488 0.000000 0.135474 2 1 0 -0.378850 0.000000 0.996104 3 1 0 0.991553 0.000000 0.459829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.972728 0.000000 3 H 0.972735 1.471596 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 697.4266256 463.1107901 278.3070940 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0637798582 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002669 0.000000 0.006819 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4081724153 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005417200 0.000000000 0.013844455 2 1 -0.007741974 0.000000000 -0.004951058 3 1 0.002324774 0.000000000 -0.008893397 ------------------------------------------------------------------- Cartesian Forces: Max 0.013844455 RMS 0.006582495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016834955 RMS 0.009740139 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49116 R2 0.00457 0.49111 A1 0.03464 0.03433 0.16480 ITU= 0 Eigenvalues --- 0.48657 0.495701000.00000 RFO step: Lambda=-2.41117127D-06 EMin= 4.86565403D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00107654 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 1.83819 -0.00077 0.00000 -0.00156 -0.00156 1.83663 R2 1.83820 -0.00077 0.00000 -0.00156 -0.00156 1.83664 A1 1.71566 0.01683 0.00000 0.00000 0.00000 1.71566 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-1.205586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.074620 0.000000 0.135809 2 1 0 -0.378334 0.000000 0.995709 3 1 0 0.990906 0.000000 0.459889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.971903 0.000000 3 H 0.971910 1.470347 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 698.6115103 463.8975867 278.7799205 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0714759919 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000174 0.000000 0.000443 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4081736170 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.005082742 0.000000000 0.012990331 2 1 -0.008161174 0.000000000 -0.004294588 3 1 0.003078432 0.000000000 -0.008695743 ------------------------------------------------------------------- Cartesian Forces: Max 0.012990331 RMS 0.006365916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016939969 RMS 0.009780296 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 42 out of 101 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= -1.20D-06 DEPred=-1.21D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6164D-03 Trust test= 9.97D-01 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49220 R2 0.00561 0.49216 A1 0.03383 0.03351 0.16455 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.497791000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565422D-01 Quartic linear search produced a step of -0.00418. Iteration 1 RMS(Cart)= 0.00000450 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 1.83663 0.00000 0.00001 0.00000 0.00001 1.83664 R2 1.83664 0.00000 0.00001 0.00000 0.00001 1.83665 A1 1.71566 0.01694 0.00000 0.00000 0.00000 1.71566 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.129615D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9719 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 98.3 -DE/DX = 0.0169 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01337986 RMS(Int)= 0.00009650 Iteration 2 RMS(Cart)= 0.00008165 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.076655 0.000000 0.141011 2 1 0 -0.386026 0.000000 0.995720 3 1 0 0.996563 0.000000 0.454676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.971906 0.000000 3 H 0.971913 1.484681 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 717.3979122 454.9833130 278.4112128 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0679703632 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002693 0.000000 0.006881 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4085085753 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.004174372 0.000000000 0.010667187 2 1 -0.005673208 0.000000000 -0.003929169 3 1 0.001498836 0.000000000 -0.006738018 ------------------------------------------------------------------- Cartesian Forces: Max 0.010667187 RMS 0.005016476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012600107 RMS 0.007300766 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49220 R2 0.00561 0.49216 A1 0.03383 0.03351 0.16455 ITU= 0 Eigenvalues --- 0.48657 0.497791000.00000 RFO step: Lambda=-2.29183394D-06 EMin= 4.86565422D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00105281 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 1.83664 -0.00075 0.00000 -0.00152 -0.00152 1.83512 R2 1.83665 -0.00076 0.00000 -0.00152 -0.00152 1.83513 A1 1.73835 0.01260 0.00000 0.00000 0.00000 1.73835 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-1.145917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.076781 0.000000 0.141332 2 1 0 -0.385518 0.000000 0.995335 3 1 0 0.995928 0.000000 0.454738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.971104 0.000000 3 H 0.971110 1.483455 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 718.5846482 455.7359568 278.8717670 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0754674861 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000167 0.000000 0.000425 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4085097176 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003850652 0.000000000 0.009841197 2 1 -0.006086925 0.000000000 -0.003291110 3 1 0.002236273 0.000000000 -0.006550087 ------------------------------------------------------------------- Cartesian Forces: Max 0.009841197 RMS 0.004801195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012699985 RMS 0.007332340 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 43 out of 101 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= -1.14D-06 DEPred=-1.15D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-03 DXNew= 8.4853D-01 6.4370D-03 Trust test= 9.97D-01 RLast= 2.15D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49322 R2 0.00663 0.49318 A1 0.03307 0.03276 0.16434 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.499831000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565430D-01 Quartic linear search produced a step of -0.00405. Iteration 1 RMS(Cart)= 0.00000427 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 1.83512 0.00000 0.00001 0.00000 0.00001 1.83513 R2 1.83513 0.00000 0.00001 0.00000 0.00001 1.83514 A1 1.73835 0.01270 0.00000 0.00000 0.00000 1.73835 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.901390D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9711 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,3) 99.6 -DE/DX = 0.0127 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01328787 RMS(Int)= 0.00009642 Iteration 2 RMS(Cart)= 0.00008201 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.078835 0.000000 0.146580 2 1 0 -0.393124 0.000000 0.995286 3 1 0 1.001481 0.000000 0.449540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.971107 0.000000 3 H 0.971113 1.497586 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 738.3645442 447.1759690 278.5049324 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0720722937 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002716 0.000000 0.006942 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4087494039 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002928642 0.000000000 0.007482677 2 1 -0.003661435 0.000000000 -0.002880753 3 1 0.000732793 0.000000000 -0.004601924 ------------------------------------------------------------------- Cartesian Forces: Max 0.007482677 RMS 0.003463892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008442387 RMS 0.004911402 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49322 R2 0.00663 0.49318 A1 0.03307 0.03276 0.16434 ITU= 0 Eigenvalues --- 0.48657 0.499831000.00000 RFO step: Lambda=-2.18419394D-06 EMin= 4.86565430D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00103097 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 1.83513 -0.00074 0.00000 -0.00148 -0.00148 1.83365 R2 1.83514 -0.00074 0.00000 -0.00148 -0.00148 1.83366 A1 1.76104 0.00844 0.00000 0.00000 0.00000 1.76104 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.001176 0.001800 YES RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-1.092097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.078956 0.000000 0.146889 2 1 0 -0.392623 0.000000 0.994912 3 1 0 1.000859 0.000000 0.449605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.970325 0.000000 3 H 0.970331 1.496380 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 739.5554500 447.8972177 278.9541321 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0793855044 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000161 0.000000 0.000409 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4087504927 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002615042 0.000000000 0.006683182 2 1 -0.004070336 0.000000000 -0.002259893 3 1 0.001455293 0.000000000 -0.004423289 ------------------------------------------------------------------- Cartesian Forces: Max 0.006683182 RMS 0.003246562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008537633 RMS 0.004929205 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 44 out of 101 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= -1.09D-06 DEPred=-1.09D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-03 DXNew= 8.4853D-01 6.2713D-03 Trust test= 9.97D-01 RLast= 2.09D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49420 R2 0.00762 0.49417 A1 0.03238 0.03206 0.16414 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.501811000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565443D-01 Quartic linear search produced a step of -0.00394. Iteration 1 RMS(Cart)= 0.00000406 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 1.83365 0.00000 0.00001 0.00000 0.00001 1.83365 R2 1.83366 0.00000 0.00001 0.00000 0.00001 1.83366 A1 1.76104 0.00854 0.00000 0.00000 0.00000 1.76104 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.709097D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9703 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.9 -DE/DX = 0.0085 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01319612 RMS(Int)= 0.00009634 Iteration 2 RMS(Cart)= 0.00008237 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.081028 0.000000 0.152182 2 1 0 -0.400144 0.000000 0.994803 3 1 0 1.006308 0.000000 0.444421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.970328 0.000000 3 H 0.970334 1.510307 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 760.3955025 439.6749420 278.5893528 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0760968155 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002740 0.000000 0.007001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4088966913 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001681888 0.000000000 0.004295958 2 1 -0.001708153 0.000000000 -0.001808073 3 1 0.000026265 0.000000000 -0.002487885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004295958 RMS 0.001933942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004364309 RMS 0.002588084 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49420 R2 0.00762 0.49417 A1 0.03238 0.03206 0.16414 ITU= 0 Eigenvalues --- 0.48657 0.501811000.00000 RFO step: Lambda=-2.08712942D-06 EMin= 4.86565443D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00101090 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 1.83365 -0.00072 0.00000 -0.00144 -0.00144 1.83221 R2 1.83366 -0.00072 0.00000 -0.00144 -0.00144 1.83222 A1 1.78373 0.00436 0.00000 0.00000 0.00000 1.78373 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.001156 0.001800 YES RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-1.043565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.081144 0.000000 0.152479 2 1 0 -0.399649 0.000000 0.994438 3 1 0 1.005696 0.000000 0.444488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969566 0.000000 3 H 0.969570 1.509119 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 761.5929361 440.3673206 279.0280617 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0832403011 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000155 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4088977317 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001377908 0.000000000 0.003521412 2 1 -0.002112897 0.000000000 -0.001203238 3 1 0.000734989 0.000000000 -0.002318174 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521412 RMS 0.001703761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004455386 RMS 0.002572320 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 45 out of 101 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= -1.04D-06 DEPred=-1.04D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-03 DXNew= 8.4853D-01 6.1182D-03 Trust test= 9.97D-01 RLast= 2.04D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49517 R2 0.00859 0.49514 A1 0.03174 0.03142 0.16396 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.503741000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565445D-01 Quartic linear search produced a step of -0.00382. Iteration 1 RMS(Cart)= 0.00000386 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 1.83221 0.00000 0.00001 0.00000 0.00001 1.83222 R2 1.83222 0.00000 0.00001 0.00000 0.00001 1.83223 A1 1.78373 0.00446 0.00000 0.00000 0.00000 1.78373 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.537249D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9696 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,3) 102.2 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01310460 RMS(Int)= 0.00009627 Iteration 2 RMS(Cart)= 0.00008272 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.083233 0.000000 0.157817 2 1 0 -0.407082 0.000000 0.994270 3 1 0 1.011041 0.000000 0.439320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.969569 0.000000 3 H 0.969573 1.522841 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 783.5656108 432.4671872 278.6655230 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0800544723 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002763 0.000000 0.007060 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4089522838 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000436164 0.000000000 0.001112198 2 1 0.000185188 0.000000000 -0.000713483 3 1 -0.000621353 0.000000000 -0.000398716 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112198 RMS 0.000528691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710329 RMS 0.000617328 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49517 R2 0.00859 0.49514 A1 0.03174 0.03142 0.16396 ITU= 0 Eigenvalues --- 0.48657 0.503741000.00000 RFO step: Lambda=-2.00008829D-06 EMin= 4.86565445D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099263 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 1.83222 -0.00071 0.00000 -0.00141 -0.00141 1.83081 R2 1.83223 -0.00071 0.00000 -0.00141 -0.00141 1.83082 A1 1.80642 0.00037 0.00000 0.00000 0.00000 1.80642 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.000044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.083346 0.000000 0.158103 2 1 0 -0.406593 0.000000 0.993913 3 1 0 1.010439 0.000000 0.439390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968824 0.000000 3 H 0.968827 1.521670 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 784.7721235 433.1330882 279.0946045 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0870423922 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000149 0.000000 0.000379 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4089532810 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000141239 0.000000000 0.000361097 2 1 -0.000216059 0.000000000 -0.000123547 3 1 0.000074820 0.000000000 -0.000237550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361097 RMS 0.000174583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455795 RMS 0.000263162 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 46 out of 101 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= -9.97D-07 DEPred=-1.00D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-03 DXNew= 8.4853D-01 5.9778D-03 Trust test= 9.97D-01 RLast= 1.99D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49610 R2 0.00953 0.49609 A1 0.03115 0.03084 0.16380 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.505631000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565469D-01 Quartic linear search produced a step of -0.00371. Iteration 1 RMS(Cart)= 0.00000369 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 1.83081 0.00000 0.00001 0.00000 0.00001 1.83082 R2 1.83082 0.00000 0.00001 0.00000 0.00001 1.83082 A1 1.80642 0.00046 0.00000 0.00000 0.00000 1.80642 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.391874D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9688 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9688 -DE/DX = 0.0 ! ! A1 A(2,1,3) 103.5 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01301334 RMS(Int)= 0.00009619 Iteration 2 RMS(Cart)= 0.00008307 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.085451 0.000000 0.163484 2 1 0 -0.413939 0.000000 0.993685 3 1 0 1.015679 0.000000 0.434236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968826 0.000000 3 H 0.968829 1.535185 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 807.9562735 425.5404444 278.7344844 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0839558854 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002786 0.000000 0.007119 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4089180864 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000806536 0.000000000 -0.002063374 2 1 0.002017188 0.000000000 0.000400533 3 1 -0.001210652 0.000000000 0.001662841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002063374 RMS 0.001218752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003542576 RMS 0.002123036 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49610 R2 0.00953 0.49609 A1 0.03115 0.03084 0.16380 ITU= 0 Eigenvalues --- 0.48657 0.505631000.00000 RFO step: Lambda=-1.92235493D-06 EMin= 4.86565469D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097610 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 1.83082 -0.00070 0.00000 -0.00138 -0.00138 1.82944 R2 1.83082 -0.00070 0.00000 -0.00138 -0.00138 1.82944 A1 1.82911 -0.00354 0.00000 0.00000 0.00000 1.82911 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-9.611775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.085560 0.000000 0.163761 2 1 0 -0.413455 0.000000 0.993337 3 1 0 1.015087 0.000000 0.434309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968097 0.000000 3 H 0.968099 1.534028 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 809.1745565 426.1820988 279.1547763 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0908019616 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000144 0.000000 0.000365 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4089190449 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001092864 0.000000000 -0.002792545 2 1 0.001618741 0.000000000 0.000976737 3 1 -0.000525877 0.000000000 0.001815809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002792545 RMS 0.001339183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458570 RMS 0.001996807 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 47 out of 101 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= -9.58D-07 DEPred=-9.61D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.95D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49703 R2 0.01046 0.49702 A1 0.03062 0.03031 0.16366 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.507481000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565480D-01 Quartic linear search produced a step of -0.00364. Iteration 1 RMS(Cart)= 0.00000356 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 1.82944 0.00000 0.00001 0.00000 0.00001 1.82944 R2 1.82944 0.00000 0.00001 0.00000 0.00001 1.82945 A1 1.82911 -0.00346 0.00000 0.00000 0.00000 1.82911 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.287234D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9681 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9681 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.8 -DE/DX = -0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01292235 RMS(Int)= 0.00009612 Iteration 2 RMS(Cart)= 0.00008341 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.087683 0.000000 0.169185 2 1 0 -0.420712 0.000000 0.993049 3 1 0 1.020221 0.000000 0.429172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.968100 0.000000 3 H 0.968102 1.547336 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 833.6560894 418.8831376 278.7972391 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0878112366 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002808 0.000000 0.007176 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4087960624 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002044122 0.000000000 -0.005225532 2 1 0.003786482 0.000000000 0.001531457 3 1 -0.001742360 0.000000000 0.003694076 ------------------------------------------------------------------- Cartesian Forces: Max 0.005225532 RMS 0.002684305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007366143 RMS 0.004289543 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49703 R2 0.01046 0.49702 A1 0.03062 0.03031 0.16366 ITU= 0 Eigenvalues --- 0.48657 0.507481000.00000 RFO step: Lambda=-1.85321035D-06 EMin= 4.86565480D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096126 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 1.82944 -0.00069 0.00000 -0.00135 -0.00135 1.82809 R2 1.82945 -0.00069 0.00000 -0.00135 -0.00135 1.82810 A1 1.85179 -0.00737 0.00000 0.00000 0.00000 1.85179 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-9.266052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.087788 0.000000 0.169452 2 1 0 -0.420233 0.000000 0.992708 3 1 0 1.019637 0.000000 0.429246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.967386 0.000000 3 H 0.967386 1.546193 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 834.8889500 419.5026071 279.2095412 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0945285542 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000139 0.000000 0.000353 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4087969865 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002322324 0.000000000 -0.005934148 2 1 0.003390173 0.000000000 0.002094989 3 1 -0.001067849 0.000000000 0.003839159 ------------------------------------------------------------------- Cartesian Forces: Max 0.005934148 RMS 0.002835666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007285098 RMS 0.004206054 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 48 out of 101 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= -9.24D-07 DEPred=-9.27D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.91D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49793 R2 0.01137 0.49794 A1 0.03015 0.02983 0.16353 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.509301000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565492D-01 Quartic linear search produced a step of -0.00356. Iteration 1 RMS(Cart)= 0.00000342 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 1.82809 0.00000 0.00000 0.00000 0.00000 1.82810 R2 1.82810 0.00000 0.00000 0.00000 0.00000 1.82810 A1 1.85179 -0.00729 0.00000 0.00000 0.00000 1.85179 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=-1.185123D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9674 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.1 -DE/DX = -0.0073 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01283165 RMS(Int)= 0.00009605 Iteration 2 RMS(Cart)= 0.00008375 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.089927 0.000000 0.174919 2 1 0 -0.427401 0.000000 0.992361 3 1 0 1.024666 0.000000 0.424126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.967388 0.000000 3 H 0.967389 1.559291 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 860.7616927 412.4843574 278.8547694 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0916305731 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002830 0.000000 0.007232 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4085882349 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003274435 0.000000000 -0.008369021 2 1 0.005491753 0.000000000 0.002676732 3 1 -0.002217318 0.000000000 0.005692289 ------------------------------------------------------------------- Cartesian Forces: Max 0.008369021 RMS 0.004155389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011099602 RMS 0.006432052 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49793 R2 0.01137 0.49794 A1 0.03015 0.02983 0.16353 ITU= 0 Eigenvalues --- 0.48657 0.509301000.00000 RFO step: Lambda=-1.79207813D-06 EMin= 4.86565492D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094807 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 1.82810 -0.00068 0.00000 -0.00133 -0.00133 1.82677 R2 1.82810 -0.00068 0.00000 -0.00133 -0.00133 1.82677 A1 1.87448 -0.01110 0.00000 0.00000 0.00000 1.87448 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-8.960391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.090028 0.000000 0.175177 2 1 0 -0.426925 0.000000 0.992026 3 1 0 1.024089 0.000000 0.424203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966687 0.000000 3 H 0.966686 1.558160 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 862.0121246 413.0835751 279.2598629 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0982319005 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000134 0.000000 0.000341 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4085891285 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003545012 0.000000000 -0.009058389 2 1 0.005096931 0.000000000 0.003228599 3 1 -0.001551919 0.000000000 0.005829790 ------------------------------------------------------------------- Cartesian Forces: Max 0.009058389 RMS 0.004313016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011021168 RMS 0.006363075 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 49 out of 101 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=-8.96D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.88D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49881 R2 0.01226 0.49885 A1 0.02972 0.02941 0.16342 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.511091000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565495D-01 Quartic linear search produced a step of -0.00349. Iteration 1 RMS(Cart)= 0.00000331 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 1.82677 0.00000 0.00000 0.00000 0.00000 1.82678 R2 1.82677 0.00000 0.00000 0.00000 0.00000 1.82678 A1 1.87448 -0.01102 0.00000 0.00000 0.00000 1.87448 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=-1.102560D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9667 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9667 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4 -DE/DX = -0.011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01274126 RMS(Int)= 0.00009598 Iteration 2 RMS(Cart)= 0.00008409 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.092184 0.000000 0.180686 2 1 0 -0.434004 0.000000 0.991620 3 1 0 1.029012 0.000000 0.419101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966689 0.000000 3 H 0.966689 1.571048 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 889.3786057 406.3337985 278.9080247 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0954235947 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002852 0.000000 0.007287 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4082966866 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004495334 0.000000000 -0.011488444 2 1 0.007131786 0.000000000 0.003833650 3 1 -0.002636451 0.000000000 0.007654794 ------------------------------------------------------------------- Cartesian Forces: Max 0.011488444 RMS 0.005610490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014740260 RMS 0.008527678 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49881 R2 0.01226 0.49885 A1 0.02972 0.02941 0.16342 ITU= 0 Eigenvalues --- 0.48657 0.511091000.00000 RFO step: Lambda=-1.73862056D-06 EMin= 4.86565495D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093655 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 1.82678 -0.00067 0.00000 -0.00130 -0.00130 1.82547 R2 1.82678 -0.00067 0.00000 -0.00130 -0.00130 1.82547 A1 1.89717 -0.01474 0.00000 0.00000 0.00000 1.89717 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.001080 0.001800 YES RMS Displacement 0.000937 0.001200 YES Predicted change in Energy=-8.693103D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.092282 0.000000 0.180935 2 1 0 -0.433531 0.000000 0.991291 3 1 0 1.028440 0.000000 0.419180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965999 0.000000 3 H 0.965998 1.569927 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 890.6498584 406.9146006 279.3066879 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1019216446 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000130 0.000000 0.000330 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4082975536 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.004758779 0.000000000 -0.012159850 2 1 0.006737775 0.000000000 0.004374857 3 1 -0.001978996 0.000000000 0.007784992 ------------------------------------------------------------------- Cartesian Forces: Max 0.012159850 RMS 0.005769339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014664103 RMS 0.008466324 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 50 out of 101 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= -8.67D-07 DEPred=-8.69D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.84D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.49967 R2 0.01315 0.49976 A1 0.02935 0.02904 0.16332 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.512871000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565467D-01 Quartic linear search produced a step of -0.00344. Iteration 1 RMS(Cart)= 0.00000322 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 1.82547 0.00000 0.00000 0.00000 0.00000 1.82548 R2 1.82547 0.00000 0.00000 0.00000 0.00000 1.82548 A1 1.89717 -0.01466 0.00000 0.00000 0.00000 1.89717 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=-1.038768D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.966 -DE/DX = 0.0 ! ! R2 R(1,3) 0.966 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7 -DE/DX = -0.0147 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01265120 RMS(Int)= 0.00009591 Iteration 2 RMS(Cart)= 0.00008442 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.094454 0.000000 0.186485 2 1 0 -0.440519 0.000000 0.990825 3 1 0 1.033257 0.000000 0.414095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.966002 0.000000 3 H 0.966001 1.582604 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 919.6223282 400.4217577 278.9579477 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.0992000754 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002873 0.000000 0.007342 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4079235617 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005704662 0.000000000 -0.014578407 2 1 0.008705410 0.000000000 0.004999506 3 1 -0.003000748 0.000000000 0.009578901 ------------------------------------------------------------------- Cartesian Forces: Max 0.014578407 RMS 0.007044400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018285380 RMS 0.010570763 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.49967 R2 0.01315 0.49976 A1 0.02935 0.02904 0.16332 ITU= 0 Eigenvalues --- 0.48657 0.512871000.00000 RFO step: Lambda=-1.69229981D-06 EMin= 4.86565467D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092664 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 1.82548 -0.00066 0.00000 -0.00128 -0.00128 1.82419 R2 1.82548 -0.00066 0.00000 -0.00128 -0.00128 1.82419 A1 1.91986 -0.01829 0.00000 0.00000 0.00000 1.91986 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-8.461499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.094549 0.000000 0.186727 2 1 0 -0.440048 0.000000 0.990502 3 1 0 1.032691 0.000000 0.414177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965322 0.000000 3 H 0.965321 1.581490 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 920.9178423 400.9858502 279.3509285 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1056070494 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000126 0.000000 0.000320 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4079244056 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005961426 0.000000000 -0.015233062 2 1 0.008311538 0.000000000 0.005531020 3 1 -0.002350112 0.000000000 0.009702042 ------------------------------------------------------------------- Cartesian Forces: Max 0.015233062 RMS 0.007202710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018211191 RMS 0.010514236 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 51 out of 101 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= -8.44D-07 DEPred=-8.46D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50054 R2 0.01403 0.50065 A1 0.02904 0.02872 0.16324 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.514621000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565436D-01 Quartic linear search produced a step of -0.00340. Iteration 1 RMS(Cart)= 0.00000315 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 1.82419 0.00000 0.00000 0.00000 0.00000 1.82420 R2 1.82419 0.00000 0.00000 0.00000 0.00000 1.82420 A1 1.91986 -0.01821 0.00000 0.00000 0.00000 1.91986 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=-9.881459D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9653 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9653 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0 -DE/DX = -0.0182 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01256150 RMS(Int)= 0.00009584 Iteration 2 RMS(Cart)= 0.00008475 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.096737 0.000000 0.192318 2 1 0 -0.446946 0.000000 0.989978 3 1 0 1.037401 0.000000 0.409111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965324 0.000000 3 H 0.965323 1.593955 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 951.6194061 394.7390599 279.0054501 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1029694527 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002894 0.000000 0.007395 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4074710661 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.006900257 0.000000000 -0.017633411 2 1 0.010211549 0.000000000 0.006171514 3 1 -0.003311293 0.000000000 0.011461896 ------------------------------------------------------------------- Cartesian Forces: Max 0.017633411 RMS 0.008454149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021732179 RMS 0.012558372 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50054 R2 0.01403 0.50065 A1 0.02904 0.02872 0.16324 ITU= 0 Eigenvalues --- 0.48657 0.514621000.00000 RFO step: Lambda=-1.65274662D-06 EMin= 4.86565436D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091831 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 1.82420 -0.00065 0.00000 -0.00127 -0.00127 1.82293 R2 1.82420 -0.00065 0.00000 -0.00127 -0.00127 1.82293 A1 1.94255 -0.02173 0.00000 0.00000 0.00000 1.94255 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-8.263733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.096829 0.000000 0.192553 2 1 0 -0.446476 0.000000 0.989658 3 1 0 1.036839 0.000000 0.409195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964654 0.000000 3 H 0.964652 1.592847 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 952.9428834 395.2880485 279.3934806 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1092972909 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.26D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000122 0.000000 0.000311 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4074718904 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.007150804 0.000000000 -0.018272456 2 1 0.009817143 0.000000000 0.006694251 3 1 -0.002666339 0.000000000 0.011578205 ------------------------------------------------------------------- Cartesian Forces: Max 0.018272456 RMS 0.008611169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021659662 RMS 0.012505212 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 52 out of 101 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-07 DEPred=-8.26D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50140 R2 0.01490 0.50153 A1 0.02877 0.02846 0.16317 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.516371000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565412D-01 Quartic linear search produced a step of -0.00337. Iteration 1 RMS(Cart)= 0.00000310 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 1.82293 0.00000 0.00000 0.00000 0.00000 1.82294 R2 1.82293 0.00000 0.00000 0.00000 0.00000 1.82293 A1 1.94255 -0.02166 0.00000 0.00000 0.00000 1.94255 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=-9.471289D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9647 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9647 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3 -DE/DX = -0.0217 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01247217 RMS(Int)= 0.00009578 Iteration 2 RMS(Cart)= 0.00008507 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.099032 0.000000 0.198183 2 1 0 -0.453282 0.000000 0.989076 3 1 0 1.041442 0.000000 0.404148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.964656 0.000000 3 H 0.964655 1.605098 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 985.5087780 389.2770450 279.0514264 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1067410614 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002914 0.000000 0.007448 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4069414700 A.U. after 9 cycles NFock= 9 Conv=0.97D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008079928 0.000000000 -0.020647868 2 1 0.011649178 0.000000000 0.007346839 3 1 -0.003569250 0.000000000 0.013301029 ------------------------------------------------------------------- Cartesian Forces: Max 0.020647868 RMS 0.009837321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025077779 RMS 0.014488286 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50140 R2 0.01490 0.50153 A1 0.02877 0.02846 0.16317 ITU= 0 Eigenvalues --- 0.48657 0.516371000.00000 RFO step: Lambda=-1.61960913D-06 EMin= 4.86565412D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091155 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 1.82294 -0.00065 0.00000 -0.00125 -0.00125 1.82168 R2 1.82293 -0.00065 0.00000 -0.00125 -0.00125 1.82168 A1 1.96524 -0.02508 0.00000 0.00000 0.00000 1.96524 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-8.098046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.099121 0.000000 0.198411 2 1 0 -0.452813 0.000000 0.988761 3 1 0 1.040884 0.000000 0.404234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963994 0.000000 3 H 0.963992 1.603996 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 986.8642035 389.8124395 279.4352215 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1130014153 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.26D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000118 0.000000 0.000302 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4069422777 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008324691 0.000000000 -0.021272397 2 1 0.011253552 0.000000000 0.007861696 3 1 -0.002928861 0.000000000 0.013410701 ------------------------------------------------------------------- Cartesian Forces: Max 0.021272397 RMS 0.009992715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025006658 RMS 0.014437601 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 53 out of 101 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= -8.08D-07 DEPred=-8.10D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.77D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50227 R2 0.01577 0.50241 A1 0.02855 0.02824 0.16311 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.518111000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565408D-01 Quartic linear search produced a step of -0.00336. Iteration 1 RMS(Cart)= 0.00000306 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 1.82168 0.00000 0.00000 0.00000 0.00000 1.82169 R2 1.82168 0.00000 0.00000 0.00000 0.00000 1.82168 A1 1.96524 -0.02501 0.00000 0.00000 0.00000 1.96524 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=-9.200995D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.964 -DE/DX = 0.0 ! ! R2 R(1,3) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.6 -DE/DX = -0.025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01238325 RMS(Int)= 0.00009571 Iteration 2 RMS(Cart)= 0.00008539 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.101340 0.000000 0.204080 2 1 0 -0.459527 0.000000 0.988119 3 1 0 1.045379 0.000000 0.399207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963996 0.000000 3 H 0.963994 1.616032 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1021.4432341 384.0275251 279.0967473 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1105240077 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002935 0.000000 0.007499 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4063371090 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009241465 0.000000000 -0.023616114 2 1 0.013017321 0.000000000 0.008522606 3 1 -0.003775855 0.000000000 0.015093508 ------------------------------------------------------------------- Cartesian Forces: Max 0.023616114 RMS 0.011191674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028319215 RMS 0.016358515 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50227 R2 0.01577 0.50241 A1 0.02855 0.02824 0.16311 ITU= 0 Eigenvalues --- 0.48657 0.518111000.00000 RFO step: Lambda=-1.59244424D-06 EMin= 4.86565408D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090629 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 1.82169 -0.00064 0.00000 -0.00124 -0.00124 1.82045 R2 1.82168 -0.00064 0.00000 -0.00124 -0.00124 1.82044 A1 1.98793 -0.02832 0.00000 0.00000 0.00000 1.98793 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-7.962221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.101427 0.000000 0.204302 2 1 0 -0.459058 0.000000 0.987808 3 1 0 1.044823 0.000000 0.399296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963340 0.000000 3 H 0.963338 1.614932 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1022.8348424 384.5507220 279.4769870 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1167279579 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.26D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000115 0.000000 0.000294 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4063379032 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009480850 0.000000000 -0.024227100 2 1 0.012619810 0.000000000 0.009030401 3 1 -0.003138960 0.000000000 0.015196699 ------------------------------------------------------------------- Cartesian Forces: Max 0.024227100 RMS 0.011345285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028249222 RMS 0.016309696 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 54 out of 101 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= -7.94D-07 DEPred=-7.96D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.75D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50314 R2 0.01664 0.50328 A1 0.02839 0.02808 0.16307 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.519851000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565402D-01 Quartic linear search produced a step of -0.00333. Iteration 1 RMS(Cart)= 0.00000302 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 1.82045 0.00000 0.00000 0.00000 0.00000 1.82045 R2 1.82044 0.00000 0.00000 0.00000 0.00000 1.82045 A1 1.98793 -0.02825 0.00000 0.00000 0.00000 1.98793 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.895249D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9633 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9633 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9 -DE/DX = -0.0282 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01229476 RMS(Int)= 0.00009565 Iteration 2 RMS(Cart)= 0.00008571 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.103660 0.000000 0.210009 2 1 0 -0.465678 0.000000 0.987108 3 1 0 1.049210 0.000000 0.394289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.963342 0.000000 3 H 0.963340 1.626752 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1059.5911013 378.9827536 279.1422574 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1143271365 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002954 0.000000 0.007549 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4056603878 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.010382647 0.000000000 -0.026532290 2 1 0.014315055 0.000000000 0.009695833 3 1 -0.003932408 0.000000000 0.016836457 ------------------------------------------------------------------- Cartesian Forces: Max 0.026532290 RMS 0.012514977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031453356 RMS 0.018167097 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50314 R2 0.01664 0.50328 A1 0.02839 0.02808 0.16307 ITU= 0 Eigenvalues --- 0.48657 0.519851000.00000 RFO step: Lambda=-1.57094408D-06 EMin= 4.86565402D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090249 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 1.82045 -0.00064 0.00000 -0.00123 -0.00123 1.81922 R2 1.82045 -0.00064 0.00000 -0.00123 -0.00123 1.81922 A1 2.01062 -0.03145 0.00000 0.00000 0.00000 2.01062 Item Value Threshold Converged? Maximum Force 0.000639 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-7.854720D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.103745 0.000000 0.210226 2 1 0 -0.465209 0.000000 0.986800 3 1 0 1.048656 0.000000 0.394381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962692 0.000000 3 H 0.962690 1.625653 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1061.0234676 379.4950664 279.5196048 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1204854774 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000112 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4056611712 A.U. after 6 cycles NFock= 6 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.010616964 0.000000000 -0.027130704 2 1 0.013914959 0.000000000 0.010197407 3 1 -0.003297996 0.000000000 0.016933297 ------------------------------------------------------------------- Cartesian Forces: Max 0.027130704 RMS 0.012666761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031384254 RMS 0.018119708 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 55 out of 101 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= -7.83D-07 DEPred=-7.85D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.74D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50401 R2 0.01751 0.50414 A1 0.02826 0.02795 0.16303 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.521591000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565442D-01 Quartic linear search produced a step of -0.00332. Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81922 0.00000 0.00000 0.00000 0.00000 1.81923 R2 1.81922 0.00000 0.00000 0.00000 0.00000 1.81922 A1 2.01062 -0.03138 0.00000 0.00000 0.00000 2.01062 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.747130D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9627 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9627 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2 -DE/DX = -0.0314 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01220673 RMS(Int)= 0.00009558 Iteration 2 RMS(Cart)= 0.00008601 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.105993 0.000000 0.215970 2 1 0 -0.471736 0.000000 0.986041 3 1 0 1.052935 0.000000 0.389394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962694 0.000000 3 H 0.962692 1.637256 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1100.1381435 374.1353852 279.1887666 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1181588783 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002974 0.000000 0.007599 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4049137829 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011501133 0.000000000 -0.029390420 2 1 0.015541488 0.000000000 0.010863482 3 1 -0.004040354 0.000000000 0.018526938 ------------------------------------------------------------------- Cartesian Forces: Max 0.029390420 RMS 0.013804982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034476948 RMS 0.019912064 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50401 R2 0.01751 0.50414 A1 0.02826 0.02795 0.16303 ITU= 0 Eigenvalues --- 0.48657 0.521591000.00000 RFO step: Lambda=-1.55485424D-06 EMin= 4.86565442D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090013 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 1.81923 -0.00064 0.00000 -0.00122 -0.00122 1.81801 R2 1.81922 -0.00064 0.00000 -0.00122 -0.00122 1.81800 A1 2.03331 -0.03448 0.00000 0.00000 0.00000 2.03331 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-7.774271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.106075 0.000000 0.216181 2 1 0 -0.471265 0.000000 0.985736 3 1 0 1.052382 0.000000 0.389489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962048 0.000000 3 H 0.962046 1.636157 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1101.6162030 374.6380442 279.5638627 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1242820446 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000109 0.000000 0.000279 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4049145583 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011730728 0.000000000 -0.029977130 2 1 0.015138124 0.000000000 0.011359602 3 1 -0.003407395 0.000000000 0.018617528 ------------------------------------------------------------------- Cartesian Forces: Max 0.029977130 RMS 0.013954945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034408504 RMS 0.019865759 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 56 out of 101 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=-7.77D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50490 R2 0.01839 0.50501 A1 0.02819 0.02788 0.16300 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.523341000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565482D-01 Quartic linear search produced a step of -0.00333. Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81801 0.00000 0.00000 0.00000 0.00000 1.81801 R2 1.81800 0.00000 0.00000 0.00000 0.00000 1.81801 A1 2.03331 -0.03441 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 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.698001D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.962 -DE/DX = 0.0 ! ! R2 R(1,3) 0.962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5 -DE/DX = -0.0344 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01211920 RMS(Int)= 0.00009552 Iteration 2 RMS(Cart)= 0.00008632 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.108337 0.000000 0.221962 2 1 0 -0.477697 0.000000 0.984920 3 1 0 1.056552 0.000000 0.384524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962050 0.000000 3 H 0.962048 1.647542 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1143.2898399 369.4784725 279.2370651 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1220274920 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.002993 0.000000 0.007647 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4040998465 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012594593 0.000000000 -0.032184362 2 1 0.016695745 0.000000000 0.012022432 3 1 -0.004101153 0.000000000 0.020161931 ------------------------------------------------------------------- Cartesian Forces: Max 0.032184362 RMS 0.015059388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037386549 RMS 0.021591371 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50490 R2 0.01839 0.50501 A1 0.02819 0.02788 0.16300 ITU= 0 Eigenvalues --- 0.48657 0.523341000.00000 RFO step: Lambda=-1.54373572D-06 EMin= 4.86565482D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089909 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 1.81801 -0.00064 0.00000 -0.00121 -0.00121 1.81680 R2 1.81801 -0.00064 0.00000 -0.00121 -0.00121 1.81679 A1 2.05600 -0.03739 0.00000 0.00000 0.00000 2.05600 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-7.718679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.108418 0.000000 0.222168 2 1 0 -0.477225 0.000000 0.984616 3 1 0 1.055999 0.000000 0.384622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961407 0.000000 3 H 0.961406 1.646441 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1144.8188287 369.9725978 279.6105052 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1281251658 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000107 0.000000 0.000273 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4041006164 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012819690 0.000000000 -0.032760142 2 1 0.016288433 0.000000000 0.012513816 3 1 -0.003468743 0.000000000 0.020246326 ------------------------------------------------------------------- Cartesian Forces: Max 0.032760142 RMS 0.015207549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037318541 RMS 0.021545870 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 57 out of 101 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= -7.70D-07 DEPred=-7.72D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.72D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50580 R2 0.01926 0.50586 A1 0.02816 0.02784 0.16299 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.525091000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565543D-01 Quartic linear search produced a step of -0.00332. Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81680 0.00000 0.00000 0.00000 0.00000 1.81680 R2 1.81679 0.00000 0.00000 0.00000 0.00000 1.81680 A1 2.05600 -0.03732 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 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.589361D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9614 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9614 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8 -DE/DX = -0.0373 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01203219 RMS(Int)= 0.00009546 Iteration 2 RMS(Cart)= 0.00008661 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.110694 0.000000 0.227985 2 1 0 -0.483562 0.000000 0.983742 3 1 0 1.060059 0.000000 0.379679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.961409 0.000000 3 H 0.961408 1.657606 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1189.2738661 365.0054168 279.2879040 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1259407447 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003011 0.000000 0.007695 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4032212106 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.013660575 0.000000000 -0.034907784 2 1 0.017776987 0.000000000 0.013169440 3 1 -0.004116413 0.000000000 0.021738344 ------------------------------------------------------------------- Cartesian Forces: Max 0.034907784 RMS 0.016275819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040178550 RMS 0.023202896 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50580 R2 0.01926 0.50586 A1 0.02816 0.02784 0.16299 ITU= 0 Eigenvalues --- 0.48657 0.525091000.00000 RFO step: Lambda=-1.53741063D-06 EMin= 4.86565543D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089936 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 1.81680 -0.00064 0.00000 -0.00121 -0.00121 1.81559 R2 1.81680 -0.00064 0.00000 -0.00121 -0.00121 1.81559 A1 2.07869 -0.04018 0.00000 0.00000 0.00000 2.07869 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.001046 0.001800 YES RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-7.687053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.110773 0.000000 0.228187 2 1 0 -0.483087 0.000000 0.983440 3 1 0 1.059506 0.000000 0.379779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960769 0.000000 3 H 0.960768 1.656502 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1190.8594938 365.4920689 279.6602712 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1320224072 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000104 0.000000 0.000267 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4032219773 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.013881405 0.000000000 -0.035473349 2 1 0.017365043 0.000000000 0.013656770 3 1 -0.003483638 0.000000000 0.021816579 ------------------------------------------------------------------- Cartesian Forces: Max 0.035473349 RMS 0.016422217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040110770 RMS 0.023157964 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 58 out of 101 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-07 DEPred=-7.69D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50671 R2 0.02014 0.50671 A1 0.02817 0.02785 0.16298 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.526851000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565591D-01 Quartic linear search produced a step of -0.00333. Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81559 0.00000 0.00000 0.00000 0.00000 1.81559 R2 1.81559 0.00000 0.00000 0.00000 0.00000 1.81559 A1 2.07869 -0.04011 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 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.589409D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9608 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9608 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1 -DE/DX = -0.0401 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01194575 RMS(Int)= 0.00009539 Iteration 2 RMS(Cart)= 0.00008690 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.113063 0.000000 0.234039 2 1 0 -0.489328 0.000000 0.982508 3 1 0 1.063457 0.000000 0.374859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960771 0.000000 3 H 0.960770 1.667447 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1238.3430899 360.7099628 279.3420075 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1299061011 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003029 0.000000 0.007741 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4022805905 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.014696556 0.000000000 -0.037554236 2 1 0.018784394 0.000000000 0.014301177 3 1 -0.004087838 0.000000000 0.023253059 ------------------------------------------------------------------- Cartesian Forces: Max 0.037554236 RMS 0.017451844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042849208 RMS 0.024744452 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50671 R2 0.02014 0.50671 A1 0.02817 0.02785 0.16298 ITU= 0 Eigenvalues --- 0.48657 0.526851000.00000 RFO step: Lambda=-1.53560269D-06 EMin= 4.86565591D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090088 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 1.81559 -0.00064 0.00000 -0.00121 -0.00121 1.81439 R2 1.81559 -0.00064 0.00000 -0.00121 -0.00121 1.81439 A1 2.10138 -0.04285 0.00000 0.00000 0.00000 2.10138 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-7.678013D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.113140 0.000000 0.234236 2 1 0 -0.488850 0.000000 0.982207 3 1 0 1.062902 0.000000 0.374963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960132 0.000000 3 H 0.960131 1.666338 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1239.9915031 361.1901198 279.7138520 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1359806908 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000102 0.000000 0.000261 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4022813563 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.014913332 0.000000000 -0.038110211 2 1 0.018367153 0.000000000 0.014785073 3 1 -0.003453821 0.000000000 0.023325138 ------------------------------------------------------------------- Cartesian Forces: Max 0.038110211 RMS 0.017596519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042781460 RMS 0.024699888 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 59 out of 101 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= -7.66D-07 DEPred=-7.68D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50763 R2 0.02103 0.50756 A1 0.02822 0.02790 0.16298 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.528621000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565603D-01 Quartic linear search produced a step of -0.00334. Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81439 0.00000 0.00000 0.00000 0.00000 1.81439 R2 1.81439 0.00000 0.00000 0.00000 0.00000 1.81439 A1 2.10138 -0.04278 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 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.662436D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9601 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9601 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4 -DE/DX = -0.0428 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01185990 RMS(Int)= 0.00009533 Iteration 2 RMS(Cart)= 0.00008719 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.115443 0.000000 0.240123 2 1 0 -0.494995 0.000000 0.981218 3 1 0 1.066743 0.000000 0.370066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960134 0.000000 3 H 0.960133 1.677061 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1290.7789608 356.5861707 279.4000662 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1339306114 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003047 0.000000 0.007786 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4012807871 A.U. after 8 cycles NFock= 8 Conv=0.82D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.015699937 0.000000000 -0.040117176 2 1 0.019717166 0.000000000 0.015414218 3 1 -0.004017228 0.000000000 0.024702958 ------------------------------------------------------------------- Cartesian Forces: Max 0.040117176 RMS 0.018584984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045394674 RMS 0.026213797 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50763 R2 0.02103 0.50756 A1 0.02822 0.02790 0.16298 ITU= 0 Eigenvalues --- 0.48657 0.528621000.00000 RFO step: Lambda=-1.53797954D-06 EMin= 4.86565603D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090355 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 1.81439 -0.00064 0.00000 -0.00121 -0.00121 1.81318 R2 1.81439 -0.00064 0.00000 -0.00121 -0.00121 1.81318 A1 2.12407 -0.04539 0.00000 0.00000 0.00000 2.12407 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.001052 0.001800 YES RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-7.689898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.115519 0.000000 0.240316 2 1 0 -0.494513 0.000000 0.980918 3 1 0 1.066187 0.000000 0.370172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959495 0.000000 3 H 0.959496 1.675946 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1292.4967533 357.0607221 279.7718970 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1400063925 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000099 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4012815541 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.015912880 0.000000000 -0.040664073 2 1 0.019294005 0.000000000 0.015895212 3 1 -0.003381125 0.000000000 0.024768860 ------------------------------------------------------------------- Cartesian Forces: Max 0.040664073 RMS 0.018727969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045326777 RMS 0.026169427 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 60 out of 101 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-07 DEPred=-7.69D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50856 R2 0.02192 0.50842 A1 0.02831 0.02798 0.16299 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.530411000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565575D-01 Quartic linear search produced a step of -0.00337. Iteration 1 RMS(Cart)= 0.00000304 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 1.81318 0.00000 0.00000 0.00000 0.00000 1.81319 R2 1.81318 0.00000 0.00000 0.00000 0.00000 1.81319 A1 2.12407 -0.04533 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 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.788846D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9595 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9595 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7 -DE/DX = -0.0453 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01177469 RMS(Int)= 0.00009527 Iteration 2 RMS(Cart)= 0.00008747 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.117835 0.000000 0.246235 2 1 0 -0.500561 0.000000 0.979871 3 1 0 1.069917 0.000000 0.365299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.959497 0.000000 3 H 0.959498 1.686446 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1346.8954321 352.6283862 279.4627280 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1380207592 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003064 0.000000 0.007831 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.4002246896 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.016668100 0.000000000 -0.042589980 2 1 0.020574582 0.000000000 0.016505021 3 1 -0.003906482 0.000000000 0.026084959 ------------------------------------------------------------------- Cartesian Forces: Max 0.042589980 RMS 0.019672730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047811041 RMS 0.027608663 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50856 R2 0.02192 0.50842 A1 0.02831 0.02798 0.16299 ITU= 0 Eigenvalues --- 0.48657 0.530411000.00000 RFO step: Lambda=-1.54426007D-06 EMin= 4.86565575D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090728 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 1.81319 -0.00064 0.00000 -0.00121 -0.00121 1.81198 R2 1.81319 -0.00064 0.00000 -0.00121 -0.00121 1.81198 A1 2.14675 -0.04781 0.00000 0.00000 0.00000 2.14675 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.001057 0.001800 YES RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-7.721300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.117909 0.000000 0.246425 2 1 0 -0.500075 0.000000 0.979572 3 1 0 1.069358 0.000000 0.365409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.958858 0.000000 3 H 0.958860 1.685324 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1348.6897163 353.0981446 279.8350179 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1441053998 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000097 0.000000 0.000250 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.4002254597 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.016877402 0.000000000 -0.043128224 2 1 0.020144899 0.000000000 0.016983590 3 1 -0.003267497 0.000000000 0.026144634 ------------------------------------------------------------------- Cartesian Forces: Max 0.043128224 RMS 0.019814047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047742827 RMS 0.027564334 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 61 out of 101 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= -7.70D-07 DEPred=-7.72D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.50951 R2 0.02283 0.50929 A1 0.02843 0.02810 0.16300 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.532231000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565516D-01 Quartic linear search produced a step of -0.00340. Iteration 1 RMS(Cart)= 0.00000309 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 1.81198 0.00000 0.00000 0.00000 0.00000 1.81198 R2 1.81198 0.00000 0.00000 0.00000 0.00000 1.81199 A1 2.14675 -0.04774 0.00000 0.00000 0.00000 2.14675 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=-9.013182D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9589 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9589 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.0 -DE/DX = -0.0477 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01169015 RMS(Int)= 0.00009520 Iteration 2 RMS(Cart)= 0.00008774 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.120238 0.000000 0.252377 2 1 0 -0.506024 0.000000 0.978468 3 1 0 1.072978 0.000000 0.360561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.958860 0.000000 3 H 0.958862 1.695600 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1407.0435742 348.8312245 279.5305983 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1421824568 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003081 0.000000 0.007874 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3991152753 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.017598378 0.000000000 -0.044966007 2 1 0.021355967 0.000000000 0.017569977 3 1 -0.003757589 0.000000000 0.027396030 ------------------------------------------------------------------- Cartesian Forces: Max 0.044966007 RMS 0.020712551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050094367 RMS 0.028926762 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.50951 R2 0.02283 0.50929 A1 0.02843 0.02810 0.16300 ITU= 0 Eigenvalues --- 0.48657 0.532231000.00000 RFO step: Lambda=-1.55403410D-06 EMin= 4.86565516D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091196 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 1.81198 -0.00064 0.00000 -0.00121 -0.00121 1.81077 R2 1.81199 -0.00064 0.00000 -0.00121 -0.00121 1.81078 A1 2.16944 -0.05009 0.00000 0.00000 0.00000 2.16944 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-7.770170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.120310 0.000000 0.252563 2 1 0 -0.505534 0.000000 0.978169 3 1 0 1.072415 0.000000 0.360674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.958220 0.000000 3 H 0.958223 1.694469 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1408.9219457 349.2969064 279.9037653 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1482827255 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000095 0.000000 0.000246 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3991160502 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.017804238 0.000000000 -0.045495897 2 1 0.020919222 0.000000000 0.018046495 3 1 -0.003114983 0.000000000 0.027449402 ------------------------------------------------------------------- Cartesian Forces: Max 0.045495897 RMS 0.020852205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050025685 RMS 0.028882343 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 62 out of 101 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=-7.77D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51045 R2 0.02376 0.51019 A1 0.02859 0.02826 0.16303 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.534081000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565455D-01 Quartic linear search produced a step of -0.00345. Iteration 1 RMS(Cart)= 0.00000314 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 1.81077 0.00000 0.00000 0.00000 0.00000 1.81078 R2 1.81078 0.00000 0.00000 0.00000 0.00000 1.81078 A1 2.16944 -0.05003 0.00000 0.00000 0.00000 2.16944 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=-9.307712D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9582 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9582 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.3 -DE/DX = -0.05 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01160633 RMS(Int)= 0.00009514 Iteration 2 RMS(Cart)= 0.00008801 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.122652 0.000000 0.258547 2 1 0 -0.511385 0.000000 0.977009 3 1 0 1.075925 0.000000 0.355850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.958223 0.000000 3 H 0.958226 1.704520 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1471.6169013 345.1895397 279.6042272 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1464208327 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003098 0.000000 0.007916 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3979556110 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.018488123 0.000000000 -0.047238592 2 1 0.022060762 0.000000000 0.018605387 3 1 -0.003572639 0.000000000 0.028633205 ------------------------------------------------------------------- Cartesian Forces: Max 0.047238592 RMS 0.021701913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052240722 RMS 0.030165819 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51045 R2 0.02376 0.51019 A1 0.02859 0.02826 0.16303 ITU= 0 Eigenvalues --- 0.48657 0.534081000.00000 RFO step: Lambda=-1.56692964D-06 EMin= 4.86565455D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00091746 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 1.81078 -0.00065 0.00000 -0.00121 -0.00121 1.80957 R2 1.81078 -0.00065 0.00000 -0.00121 -0.00121 1.80957 A1 2.19213 -0.05224 0.00000 0.00000 0.00000 2.19213 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000917 0.001200 YES Predicted change in Energy=-7.834648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.122723 0.000000 0.258729 2 1 0 -0.510890 0.000000 0.976710 3 1 0 1.075358 0.000000 0.355967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.957581 0.000000 3 H 0.957585 1.703380 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1473.5875131 345.6517759 279.9786394 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1525426756 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000093 0.000000 0.000241 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3979563923 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.018690701 0.000000000 -0.047760330 2 1 0.021616453 0.000000000 0.019080159 3 1 -0.002925752 0.000000000 0.028680170 ------------------------------------------------------------------- Cartesian Forces: Max 0.047760330 RMS 0.021839890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052171438 RMS 0.030121194 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 63 out of 101 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= -7.81D-07 DEPred=-7.83D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.71D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51141 R2 0.02470 0.51111 A1 0.02877 0.02843 0.16305 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.535961000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565410D-01 Quartic linear search produced a step of -0.00350. Iteration 1 RMS(Cart)= 0.00000321 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 1.80957 0.00000 0.00000 0.00000 0.00000 1.80957 R2 1.80957 0.00000 0.00000 0.00000 0.00000 1.80958 A1 2.19213 -0.05217 0.00000 0.00000 0.00000 2.19213 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=-9.690145D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9576 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9576 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.6 -DE/DX = -0.0522 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01152327 RMS(Int)= 0.00009508 Iteration 2 RMS(Cart)= 0.00008826 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125077 0.000000 0.264744 2 1 0 -0.516641 0.000000 0.975493 3 1 0 1.078756 0.000000 0.351169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.957583 0.000000 3 H 0.957588 1.713206 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1541.0576943 341.6984126 279.6841109 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1507402487 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003114 0.000000 0.007957 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3967488516 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.019334707 0.000000000 -0.049401089 2 1 0.022688534 0.000000000 0.019607505 3 1 -0.003353826 0.000000000 0.029793584 ------------------------------------------------------------------- Cartesian Forces: Max 0.049401089 RMS 0.022638286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054246215 RMS 0.031323580 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51141 R2 0.02470 0.51111 A1 0.02877 0.02843 0.16305 ITU= 0 Eigenvalues --- 0.48657 0.535961000.00000 RFO step: Lambda=-1.58257115D-06 EMin= 4.86565410D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092367 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 1.80957 -0.00065 0.00000 -0.00122 -0.00122 1.80835 R2 1.80958 -0.00065 0.00000 -0.00121 -0.00121 1.80836 A1 2.21482 -0.05425 0.00000 0.00000 0.00000 2.21482 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-7.912856D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.125146 0.000000 0.264923 2 1 0 -0.516141 0.000000 0.975194 3 1 0 1.078186 0.000000 0.351290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956940 0.000000 3 H 0.956945 1.712055 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1543.1293093 342.1577514 280.0600850 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1568887675 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.27D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000092 0.000000 0.000236 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3967496407 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.019534121 0.000000000 -0.049914782 2 1 0.022236203 0.000000000 0.020080768 3 1 -0.002702082 0.000000000 0.029834015 ------------------------------------------------------------------- Cartesian Forces: Max 0.049914782 RMS 0.022774555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054176213 RMS 0.031278651 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 64 out of 101 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= -7.89D-07 DEPred=-7.91D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.72D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51239 R2 0.02566 0.51206 A1 0.02897 0.02864 0.16309 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.537891000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565389D-01 Quartic linear search produced a step of -0.00357. Iteration 1 RMS(Cart)= 0.00000330 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 1.80835 0.00000 0.00000 0.00000 0.00000 1.80836 R2 1.80836 0.00000 0.00000 0.00000 0.00000 1.80837 A1 2.21482 -0.05418 0.00000 0.00000 0.00000 2.21482 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=-1.016293D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9569 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9569 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.9 -DE/DX = -0.0542 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01144102 RMS(Int)= 0.00009501 Iteration 2 RMS(Cart)= 0.00008852 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.127512 0.000000 0.270968 2 1 0 -0.521793 0.000000 0.973920 3 1 0 1.081473 0.000000 0.346518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956942 0.000000 3 H 0.956948 1.721654 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1615.8644398 338.3531381 279.7706919 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1551442944 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003129 0.000000 0.007997 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3954982394 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.020135524 0.000000000 -0.051446893 2 1 0.023238989 0.000000000 0.020572558 3 1 -0.003103465 0.000000000 0.030874335 ------------------------------------------------------------------- Cartesian Forces: Max 0.051446893 RMS 0.023519162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056107022 RMS 0.032397833 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51239 R2 0.02566 0.51206 A1 0.02897 0.02864 0.16309 ITU= 0 Eigenvalues --- 0.48657 0.537891000.00000 RFO step: Lambda=-1.60059655D-06 EMin= 4.86565389D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093045 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 1.80836 -0.00066 0.00000 -0.00122 -0.00122 1.80714 R2 1.80837 -0.00066 0.00000 -0.00122 -0.00122 1.80715 A1 2.23751 -0.05611 0.00000 0.00000 0.00000 2.23751 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.001086 0.001800 YES RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-8.002983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.127580 0.000000 0.271143 2 1 0 -0.521286 0.000000 0.973621 3 1 0 1.080898 0.000000 0.346642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956296 0.000000 3 H 0.956303 1.720493 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1618.0465075 338.8100511 280.1484950 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1613237749 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000090 0.000000 0.000232 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3954990374 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.020331853 0.000000000 -0.051952564 2 1 0.022778223 0.000000000 0.021044482 3 1 -0.002446370 0.000000000 0.030908081 ------------------------------------------------------------------- Cartesian Forces: Max 0.051952564 RMS 0.023653670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056036200 RMS 0.032352515 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 65 out of 101 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= -7.98D-07 DEPred=-8.00D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51338 R2 0.02665 0.51305 A1 0.02920 0.02886 0.16312 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.539861000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565396D-01 Quartic linear search produced a step of -0.00365. Iteration 1 RMS(Cart)= 0.00000339 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 1.80714 0.00000 0.00000 0.00000 0.00000 1.80714 R2 1.80715 0.00000 0.00000 0.00000 0.00000 1.80715 A1 2.23751 -0.05604 0.00000 0.00000 0.00000 2.23751 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=-1.072774D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9563 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9563 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.2 -DE/DX = -0.056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01135962 RMS(Int)= 0.00009495 Iteration 2 RMS(Cart)= 0.00008876 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.129957 0.000000 0.277218 2 1 0 -0.526838 0.000000 0.972291 3 1 0 1.084073 0.000000 0.341897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.956298 0.000000 3 H 0.956305 1.729864 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1696.6006398 335.1492157 279.8643604 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1596358137 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003145 0.000000 0.008036 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3942071022 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.020887999 0.000000000 -0.053369472 2 1 0.023711985 0.000000000 0.021496768 3 1 -0.002823986 0.000000000 0.031872704 ------------------------------------------------------------------- Cartesian Forces: Max 0.053369472 RMS 0.024342059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057819400 RMS 0.033386414 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51338 R2 0.02665 0.51305 A1 0.02920 0.02886 0.16312 ITU= 0 Eigenvalues --- 0.48657 0.539861000.00000 RFO step: Lambda=-1.62064018D-06 EMin= 4.86565396D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093769 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 1.80714 -0.00066 0.00000 -0.00123 -0.00123 1.80592 R2 1.80715 -0.00066 0.00000 -0.00122 -0.00122 1.80593 A1 2.26020 -0.05782 0.00000 0.00000 0.00000 2.26020 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-8.103201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.130024 0.000000 0.277390 2 1 0 -0.526325 0.000000 0.971991 3 1 0 1.083493 0.000000 0.342025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.955649 0.000000 3 H 0.955657 1.728691 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1698.9033744 335.6041016 280.2442101 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1658497267 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000088 0.000000 0.000227 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3942079101 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021081288 0.000000000 -0.053867056 2 1 0.023242416 0.000000000 0.021967459 3 1 -0.002161128 0.000000000 0.031899596 ------------------------------------------------------------------- Cartesian Forces: Max 0.053867056 RMS 0.024474736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057747673 RMS 0.033340634 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 66 out of 101 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= -8.08D-07 DEPred=-8.10D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51439 R2 0.02766 0.51407 A1 0.02944 0.02911 0.16316 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.541891000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565429D-01 Quartic linear search produced a step of -0.00373. Iteration 1 RMS(Cart)= 0.00000350 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 1.80592 0.00000 0.00000 0.00000 0.00000 1.80592 R2 1.80593 0.00000 0.00000 0.00000 0.00000 1.80594 A1 2.26020 -0.05775 0.00000 0.00000 0.00000 2.26020 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=-1.137717D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9556 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9557 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.5 -DE/DX = -0.0577 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01127912 RMS(Int)= 0.00009488 Iteration 2 RMS(Cart)= 0.00008900 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.132412 0.000000 0.283493 2 1 0 -0.531776 0.000000 0.970605 3 1 0 1.086556 0.000000 0.337308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.955652 0.000000 3 H 0.955660 1.737833 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1783.9052660 332.0823390 279.9654553 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1642169132 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003159 0.000000 0.008073 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3928788512 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021589577 0.000000000 -0.055162359 2 1 0.024107520 0.000000000 0.022376356 3 1 -0.002517943 0.000000000 0.032786003 ------------------------------------------------------------------- Cartesian Forces: Max 0.055162359 RMS 0.025104518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059379683 RMS 0.034287202 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51439 R2 0.02766 0.51407 A1 0.02944 0.02911 0.16316 ITU= 0 Eigenvalues --- 0.48657 0.541891000.00000 RFO step: Lambda=-1.64235415D-06 EMin= 4.86565429D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094528 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 1.80592 -0.00067 0.00000 -0.00123 -0.00123 1.80469 R2 1.80594 -0.00067 0.00000 -0.00123 -0.00123 1.80471 A1 2.28289 -0.05938 0.00000 0.00000 0.00000 2.28289 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-8.211771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.132478 0.000000 0.283661 2 1 0 -0.531258 0.000000 0.970305 3 1 0 1.085972 0.000000 0.337439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.955000 0.000000 3 H 0.955009 1.736649 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1786.3397546 332.5355305 280.3475231 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1704679668 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000087 0.000000 0.000223 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3928796699 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021779857 0.000000000 -0.055651712 2 1 0.023628836 0.000000000 0.022845853 3 1 -0.001848980 0.000000000 0.032805858 ------------------------------------------------------------------- Cartesian Forces: Max 0.055651712 RMS 0.025235278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059306980 RMS 0.034240901 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 67 out of 101 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= -8.19D-07 DEPred=-8.21D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.74D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51542 R2 0.02870 0.51513 A1 0.02970 0.02936 0.16321 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.543981000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565489D-01 Quartic linear search produced a step of -0.00382. Iteration 1 RMS(Cart)= 0.00000361 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 1.80469 0.00000 0.00000 0.00000 0.00000 1.80469 R2 1.80471 0.00000 0.00000 0.00000 0.00000 1.80471 A1 2.28289 -0.05931 0.00000 0.00000 0.00000 2.28289 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.211310D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.955 -DE/DX = 0.0 ! ! R2 R(1,3) 0.955 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.8 -DE/DX = -0.0593 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01119958 RMS(Int)= 0.00009482 Iteration 2 RMS(Cart)= 0.00008923 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.134877 0.000000 0.289792 2 1 0 -0.536607 0.000000 0.968864 3 1 0 1.088922 0.000000 0.332750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.955002 0.000000 3 H 0.955011 1.745562 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1878.5052404 329.1483882 280.0742671 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1688890018 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003174 0.000000 0.008110 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3915169798 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022237752 0.000000000 -0.056819179 2 1 0.024425740 0.000000000 0.023207548 3 1 -0.002187988 0.000000000 0.033611631 ------------------------------------------------------------------- Cartesian Forces: Max 0.056819179 RMS 0.025804119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060784286 RMS 0.035098126 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51542 R2 0.02870 0.51513 A1 0.02970 0.02936 0.16321 ITU= 0 Eigenvalues --- 0.48657 0.543981000.00000 RFO step: Lambda=-1.66533229D-06 EMin= 4.86565489D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095308 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 1.80469 -0.00067 0.00000 -0.00124 -0.00124 1.80345 R2 1.80471 -0.00067 0.00000 -0.00124 -0.00124 1.80347 A1 2.30558 -0.06078 0.00000 0.00000 0.00000 2.30558 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000953 0.001200 YES Predicted change in Energy=-8.326661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.134941 0.000000 0.289957 2 1 0 -0.536082 0.000000 0.968563 3 1 0 1.088333 0.000000 0.332886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.954347 0.000000 3 H 0.954357 1.744365 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1881.0835104 329.6001482 280.4586723 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1751790468 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000085 0.000000 0.000218 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3915178099 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022425021 0.000000000 -0.057300077 2 1 0.023937686 0.000000000 0.023675824 3 1 -0.001512666 0.000000000 0.033624253 ------------------------------------------------------------------- Cartesian Forces: Max 0.057300077 RMS 0.025932854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060710558 RMS 0.035051257 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 68 out of 101 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= -8.30D-07 DEPred=-8.33D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.75D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51647 R2 0.02978 0.51622 A1 0.02996 0.02963 0.16325 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.546121000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565570D-01 Quartic linear search produced a step of -0.00392. Iteration 1 RMS(Cart)= 0.00000374 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 1.80345 0.00000 0.00000 0.00000 0.00000 1.80346 R2 1.80347 0.00000 0.00000 0.00000 0.00000 1.80348 A1 2.30558 -0.06071 0.00000 0.00000 0.00000 2.30558 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.292526D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9543 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9544 -DE/DX = 0.0 ! ! A1 A(2,1,3) 132.1 -DE/DX = -0.0607 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01112103 RMS(Int)= 0.00009476 Iteration 2 RMS(Cart)= 0.00008945 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.137351 0.000000 0.296115 2 1 0 -0.541330 0.000000 0.967066 3 1 0 1.091170 0.000000 0.328225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.954350 0.000000 3 H 0.954360 1.753047 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1981.2303360 326.3434140 280.1910326 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1736527050 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003187 0.000000 0.008145 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3901250614 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022830069 0.000000000 -0.058333646 2 1 0.024666928 0.000000000 0.023986587 3 1 -0.001836859 0.000000000 0.034347059 ------------------------------------------------------------------- Cartesian Forces: Max 0.058333646 RMS 0.026438470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062029706 RMS 0.035817160 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51647 R2 0.02978 0.51622 A1 0.02996 0.02963 0.16325 ITU= 0 Eigenvalues --- 0.48657 0.546121000.00000 RFO step: Lambda=-1.68908899D-06 EMin= 4.86565570D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096095 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 1.80346 -0.00068 0.00000 -0.00124 -0.00124 1.80222 R2 1.80348 -0.00068 0.00000 -0.00124 -0.00124 1.80224 A1 2.32827 -0.06203 0.00000 0.00000 0.00000 2.32827 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000961 0.001200 YES Predicted change in Energy=-8.445445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.137414 0.000000 0.296276 2 1 0 -0.540798 0.000000 0.966765 3 1 0 1.090576 0.000000 0.328364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.953691 0.000000 3 H 0.953702 1.751838 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 1983.9654154 326.7939296 280.5778350 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1799826138 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000083 0.000000 0.000214 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3901259032 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023014285 0.000000000 -0.058805789 2 1 0.024169320 0.000000000 0.024453544 3 1 -0.001155035 0.000000000 0.034352245 ------------------------------------------------------------------- Cartesian Forces: Max 0.058805789 RMS 0.026565058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061954923 RMS 0.035769691 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 69 out of 101 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= -8.42D-07 DEPred=-8.45D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.76D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51754 R2 0.03089 0.51736 A1 0.03023 0.02990 0.16330 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.548341000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565660D-01 Quartic linear search produced a step of -0.00403. Iteration 1 RMS(Cart)= 0.00000387 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 1.80222 0.00000 0.00001 0.00000 0.00000 1.80222 R2 1.80224 0.00000 0.00001 0.00000 0.00001 1.80224 A1 2.32827 -0.06195 0.00000 0.00000 0.00000 2.32827 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.380976D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9537 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9537 -DE/DX = 0.0 ! ! A1 A(2,1,3) 133.4 -DE/DX = -0.062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01104355 RMS(Int)= 0.00009469 Iteration 2 RMS(Cart)= 0.00008967 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.139834 0.000000 0.302460 2 1 0 -0.545943 0.000000 0.965213 3 1 0 1.093301 0.000000 0.323733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.953694 0.000000 3 H 0.953705 1.760289 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2093.0310884 323.6636193 280.3159270 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1785077339 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003201 0.000000 0.008179 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3887067471 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023364146 0.000000000 -0.059699582 2 1 0.024831523 0.000000000 0.024709747 3 1 -0.001467378 0.000000000 0.034989836 ------------------------------------------------------------------- Cartesian Forces: Max 0.059699582 RMS 0.027005229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063112535 RMS 0.036442335 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51754 R2 0.03089 0.51736 A1 0.03023 0.02990 0.16330 ITU= 0 Eigenvalues --- 0.48657 0.548341000.00000 RFO step: Lambda=-1.71304509D-06 EMin= 4.86565660D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096871 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 1.80222 -0.00069 0.00000 -0.00125 -0.00125 1.80097 R2 1.80224 -0.00069 0.00000 -0.00125 -0.00125 1.80099 A1 2.35096 -0.06311 0.00000 0.00000 0.00000 2.35096 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.001133 0.001800 YES RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-8.565225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.139896 0.000000 0.302618 2 1 0 -0.545406 0.000000 0.964912 3 1 0 1.092702 0.000000 0.323876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.953033 0.000000 3 H 0.953043 1.759069 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2095.9370580 324.1129947 280.7051184 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1848772554 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.28D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000082 0.000000 0.000209 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3887076007 A.U. after 6 cycles NFock= 6 Conv=0.72D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023545209 0.000000000 -0.060162601 2 1 0.024324254 0.000000000 0.025175219 3 1 -0.000779045 0.000000000 0.034987382 ------------------------------------------------------------------- Cartesian Forces: Max 0.060162601 RMS 0.027129525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063036696 RMS 0.036394254 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 70 out of 101 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= -8.54D-07 DEPred=-8.57D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.77D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51865 R2 0.03203 0.51854 A1 0.03050 0.03018 0.16334 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.550621000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565739D-01 Quartic linear search produced a step of -0.00413. Iteration 1 RMS(Cart)= 0.00000400 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 1.80097 0.00000 0.00001 0.00000 0.00001 1.80098 R2 1.80099 0.00000 0.00001 0.00000 0.00001 1.80100 A1 2.35096 -0.06304 0.00000 0.00000 0.00000 2.35096 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.476800D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.953 -DE/DX = 0.0 ! ! R2 R(1,3) 0.953 -DE/DX = 0.0 ! ! A1 A(2,1,3) 134.7 -DE/DX = -0.063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01096717 RMS(Int)= 0.00009462 Iteration 2 RMS(Cart)= 0.00008988 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.142325 0.000000 0.308826 2 1 0 -0.550447 0.000000 0.963305 3 1 0 1.095314 0.000000 0.319274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.953035 0.000000 3 H 0.953046 1.767288 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2215.0004478 321.1053401 280.4490552 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1834527321 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003214 0.000000 0.008213 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3872657635 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023837683 0.000000000 -0.060910958 2 1 0.024920131 0.000000000 0.025373354 3 1 -0.001082448 0.000000000 0.035537604 ------------------------------------------------------------------- Cartesian Forces: Max 0.060910958 RMS 0.027502107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064029498 RMS 0.036971758 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51865 R2 0.03203 0.51854 A1 0.03050 0.03018 0.16334 ITU= 0 Eigenvalues --- 0.48657 0.550621000.00000 RFO step: Lambda=-1.73652787D-06 EMin= 4.86565739D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097617 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 1.80098 -0.00069 0.00000 -0.00126 -0.00126 1.79972 R2 1.80100 -0.00069 0.00000 -0.00126 -0.00126 1.79974 A1 2.37365 -0.06403 0.00000 0.00000 0.00000 2.37365 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.001142 0.001800 YES RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-8.682639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.142386 0.000000 0.308981 2 1 0 -0.549904 0.000000 0.963003 3 1 0 1.094710 0.000000 0.319422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.952371 0.000000 3 H 0.952381 1.766055 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2218.0924938 321.5535894 280.8405501 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1898603506 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000080 0.000000 0.000204 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3872666287 A.U. after 6 cycles NFock= 6 Conv=0.75D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024015417 0.000000000 -0.061364417 2 1 0.024403179 0.000000000 0.025837105 3 1 -0.000387762 0.000000000 0.035527312 ------------------------------------------------------------------- Cartesian Forces: Max 0.061364417 RMS 0.027623950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063952631 RMS 0.036923069 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 71 out of 101 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= -8.65D-07 DEPred=-8.68D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 1.78D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.51979 R2 0.03321 0.51975 A1 0.03077 0.03045 0.16339 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.552981000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565794D-01 Quartic linear search produced a step of -0.00424. Iteration 1 RMS(Cart)= 0.00000414 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 1.79972 0.00000 0.00001 0.00000 0.00001 1.79973 R2 1.79974 0.00000 0.00001 0.00000 0.00001 1.79975 A1 2.37365 -0.06395 0.00000 0.00000 0.00000 2.37365 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.579191D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9524 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9524 -DE/DX = 0.0 ! ! A1 A(2,1,3) 136.0 -DE/DX = -0.064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01089196 RMS(Int)= 0.00009456 Iteration 2 RMS(Cart)= 0.00009008 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.144825 0.000000 0.315214 2 1 0 -0.554842 0.000000 0.961342 3 1 0 1.097209 0.000000 0.314850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.952374 0.000000 3 H 0.952384 1.774042 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2348.4001135 318.6650289 280.5904431 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1884851408 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003226 0.000000 0.008245 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3858059089 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024248465 0.000000000 -0.061961916 2 1 0.024933531 0.000000000 0.025973804 3 1 -0.000685067 0.000000000 0.035988113 ------------------------------------------------------------------- Cartesian Forces: Max 0.061961916 RMS 0.027926889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064777478 RMS 0.037403628 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.51979 R2 0.03321 0.51975 A1 0.03077 0.03045 0.16339 ITU= 0 Eigenvalues --- 0.48657 0.552981000.00000 RFO step: Lambda=-1.75881849D-06 EMin= 4.86565794D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00098312 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 1.79973 -0.00070 0.00000 -0.00126 -0.00126 1.79847 R2 1.79975 -0.00070 0.00000 -0.00126 -0.00126 1.79848 A1 2.39634 -0.06478 0.00000 0.00000 0.00000 2.39634 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-8.794092D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.144884 0.000000 0.315364 2 1 0 -0.554293 0.000000 0.961040 3 1 0 1.096600 0.000000 0.315001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.951707 0.000000 3 H 0.951716 1.772799 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2351.6946252 319.1120761 280.9840764 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1949280299 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000078 0.000000 0.000199 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3858067852 A.U. after 6 cycles NFock= 6 Conv=0.78D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024422619 0.000000000 -0.062405326 2 1 0.024406970 0.000000000 0.026435527 3 1 0.000015648 0.000000000 0.035969799 ------------------------------------------------------------------- Cartesian Forces: Max 0.062405326 RMS 0.028046099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064699644 RMS 0.037354357 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 72 out of 101 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= -8.76D-07 DEPred=-8.79D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.78D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52097 R2 0.03442 0.52100 A1 0.03102 0.03070 0.16343 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.555401000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565822D-01 Quartic linear search produced a step of -0.00436. Iteration 1 RMS(Cart)= 0.00000429 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 1.79847 0.00000 0.00001 0.00000 0.00001 1.79847 R2 1.79848 0.00000 0.00001 0.00000 0.00001 1.79849 A1 2.39634 -0.06470 0.00000 0.00000 0.00000 2.39634 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.687250D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9517 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9517 -DE/DX = 0.0 ! ! A1 A(2,1,3) 137.3 -DE/DX = -0.0647 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01081798 RMS(Int)= 0.00009449 Iteration 2 RMS(Cart)= 0.00009027 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.147332 0.000000 0.321620 2 1 0 -0.559127 0.000000 0.959325 3 1 0 1.098986 0.000000 0.310461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.951710 0.000000 3 H 0.951719 1.780551 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2494.6927812 316.3392446 280.7400352 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1936011498 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003238 0.000000 0.008276 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3843310498 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024594357 0.000000000 -0.062846825 2 1 0.024872678 0.000000000 0.026507568 3 1 -0.000278321 0.000000000 0.036339257 ------------------------------------------------------------------- Cartesian Forces: Max 0.062846825 RMS 0.028277447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065353549 RMS 0.037736253 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52097 R2 0.03442 0.52100 A1 0.03102 0.03070 0.16343 ITU= 0 Eigenvalues --- 0.48657 0.555401000.00000 RFO step: Lambda=-1.77915031D-06 EMin= 4.86565822D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00098936 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 1.79847 -0.00070 0.00000 -0.00126 -0.00126 1.79721 R2 1.79849 -0.00070 0.00000 -0.00127 -0.00127 1.79722 A1 2.41903 -0.06535 0.00000 0.00000 0.00000 2.41903 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-8.895752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.147390 0.000000 0.321767 2 1 0 -0.558572 0.000000 0.959023 3 1 0 1.098374 0.000000 0.310616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.951040 0.000000 3 H 0.951049 1.779298 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2498.2074556 316.7849225 281.1355588 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2000751217 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000076 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3843319361 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024764618 0.000000000 -0.063279641 2 1 0.024336691 0.000000000 0.026966881 3 1 0.000427927 0.000000000 0.036312759 ------------------------------------------------------------------- Cartesian Forces: Max 0.063279641 RMS 0.028393830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065274843 RMS 0.037686448 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 73 out of 101 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-07 DEPred=-8.90D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52219 R2 0.03567 0.52228 A1 0.03125 0.03094 0.16347 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.557911000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565831D-01 Quartic linear search produced a step of -0.00448. Iteration 1 RMS(Cart)= 0.00000443 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 1.79721 0.00000 0.00001 0.00000 0.00001 1.79721 R2 1.79722 0.00000 0.00001 0.00000 0.00001 1.79723 A1 2.41903 -0.06527 0.00000 0.00000 0.00000 2.41903 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.799280D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.951 -DE/DX = 0.0 ! ! R2 R(1,3) 0.951 -DE/DX = 0.0 ! ! A1 A(2,1,3) 138.6 -DE/DX = -0.0653 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01074527 RMS(Int)= 0.00009443 Iteration 2 RMS(Cart)= 0.00009046 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.149847 0.000000 0.328046 2 1 0 -0.563301 0.000000 0.957254 3 1 0 1.100646 0.000000 0.306106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.951043 0.000000 3 H 0.951052 1.786817 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2655.5818187 314.1246428 280.8976918 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1987956513 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003250 0.000000 0.008305 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3828451156 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024873312 0.000000000 -0.063560312 2 1 0.024738692 0.000000000 0.026971201 3 1 0.000134620 0.000000000 0.036589111 ------------------------------------------------------------------- Cartesian Forces: Max 0.063560312 RMS 0.028551755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065755007 RMS 0.037968072 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52219 R2 0.03567 0.52228 A1 0.03125 0.03094 0.16347 ITU= 0 Eigenvalues --- 0.48657 0.557911000.00000 RFO step: Lambda=-1.79671326D-06 EMin= 4.86565831D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099466 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 1.79721 -0.00071 0.00000 -0.00127 -0.00127 1.79594 R2 1.79723 -0.00071 0.00000 -0.00127 -0.00127 1.79596 A1 2.44172 -0.06576 0.00000 0.00000 0.00000 2.44172 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-8.983566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.149903 0.000000 0.328189 2 1 0 -0.562742 0.000000 0.956953 3 1 0 1.100031 0.000000 0.306265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.950372 0.000000 3 H 0.950380 1.785555 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2659.3357768 314.5686927 281.2947717 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2052951118 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000074 0.000000 0.000189 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3828460105 A.U. after 6 cycles NFock= 6 Conv=0.84D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025039320 0.000000000 -0.063981943 2 1 0.024193587 0.000000000 0.027427643 3 1 0.000845733 0.000000000 0.036554300 ------------------------------------------------------------------- Cartesian Forces: Max 0.063981943 RMS 0.028665105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065675561 RMS 0.037917803 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 74 out of 101 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-07 DEPred=-8.98D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52347 R2 0.03696 0.52359 A1 0.03146 0.03115 0.16350 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.560491000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565830D-01 Quartic linear search produced a step of -0.00459. Iteration 1 RMS(Cart)= 0.00000457 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 1.79594 0.00000 0.00001 0.00000 0.00001 1.79595 R2 1.79596 0.00000 0.00001 0.00000 0.00001 1.79596 A1 2.44172 -0.06568 0.00000 0.00000 0.00000 2.44172 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.912088D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9504 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9504 -DE/DX = 0.0 ! ! A1 A(2,1,3) 139.9 -DE/DX = -0.0657 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01067391 RMS(Int)= 0.00009436 Iteration 2 RMS(Cart)= 0.00009064 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.152369 0.000000 0.334489 2 1 0 -0.567366 0.000000 0.955130 3 1 0 1.102189 0.000000 0.301788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.950375 0.000000 3 H 0.950383 1.792839 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2833.0603979 312.0179677 281.0631867 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2040622039 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003261 0.000000 0.008334 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3813520932 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025083383 0.000000000 -0.064097326 2 1 0.024532862 0.000000000 0.027361349 3 1 0.000550521 0.000000000 0.036735977 ------------------------------------------------------------------- Cartesian Forces: Max 0.064097326 RMS 0.028747914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065979415 RMS 0.038097673 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52347 R2 0.03696 0.52359 A1 0.03146 0.03115 0.16350 ITU= 0 Eigenvalues --- 0.48657 0.560491000.00000 RFO step: Lambda=-1.81063438D-06 EMin= 4.86565830D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099880 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 1.79595 -0.00071 0.00000 -0.00127 -0.00127 1.79468 R2 1.79596 -0.00071 0.00000 -0.00127 -0.00127 1.79469 A1 2.46440 -0.06598 0.00000 0.00000 0.00000 2.46440 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-9.053172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.152423 0.000000 0.334627 2 1 0 -0.566803 0.000000 0.954829 3 1 0 1.101571 0.000000 0.301949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949703 0.000000 3 H 0.949710 1.791570 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 2837.0742877 312.4600359 281.4613980 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2105800697 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000072 0.000000 0.000183 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3813529950 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025244747 0.000000000 -0.064507137 2 1 0.023979093 0.000000000 0.027814374 3 1 0.001265655 0.000000000 0.036692763 ------------------------------------------------------------------- Cartesian Forces: Max 0.064507137 RMS 0.028858014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065899399 RMS 0.038047036 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 75 out of 101 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-07 DEPred=-9.05D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52479 R2 0.03829 0.52492 A1 0.03164 0.03132 0.16352 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.563151000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565829D-01 Quartic linear search produced a step of -0.00470. Iteration 1 RMS(Cart)= 0.00000470 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 1.79468 0.00000 0.00001 0.00000 0.00001 1.79468 R2 1.79469 0.00000 0.00001 0.00000 0.00001 1.79470 A1 2.46440 -0.06590 0.00000 0.00000 0.00000 2.46440 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.023022D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9497 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9497 -DE/DX = 0.0 ! ! A1 A(2,1,3) 141.2 -DE/DX = -0.0659 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01060396 RMS(Int)= 0.00009429 Iteration 2 RMS(Cart)= 0.00009081 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.154897 0.000000 0.340948 2 1 0 -0.571321 0.000000 0.952953 3 1 0 1.103616 0.000000 0.297505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949706 0.000000 3 H 0.949714 1.798618 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3029.4727040 310.0160396 281.2362017 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2093929394 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003272 0.000000 0.008361 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3798560208 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025222746 0.000000000 -0.064453206 2 1 0.024256653 0.000000000 0.027674775 3 1 0.000966093 0.000000000 0.036778430 ------------------------------------------------------------------- Cartesian Forces: Max 0.064453206 RMS 0.028864179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066024657 RMS 0.038123834 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52479 R2 0.03829 0.52492 A1 0.03164 0.03132 0.16352 ITU= 0 Eigenvalues --- 0.48657 0.563151000.00000 RFO step: Lambda=-1.81999808D-06 EMin= 4.86565829D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100153 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 1.79468 -0.00072 0.00000 -0.00127 -0.00127 1.79341 R2 1.79470 -0.00072 0.00000 -0.00127 -0.00127 1.79343 A1 2.48709 -0.06602 0.00000 0.00000 0.00000 2.48709 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-9.099990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.154949 0.000000 0.341082 2 1 0 -0.570754 0.000000 0.952654 3 1 0 1.102997 0.000000 0.297670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949034 0.000000 3 H 0.949041 1.797344 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3033.7688200 310.4556755 281.6350246 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2159205775 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000070 0.000000 0.000177 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3798569271 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025379066 0.000000000 -0.064850519 2 1 0.023694837 0.000000000 0.028123745 3 1 0.001684229 0.000000000 0.036726774 ------------------------------------------------------------------- Cartesian Forces: Max 0.064850519 RMS 0.028970808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065944284 RMS 0.038072950 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 76 out of 101 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= -9.06D-07 DEPred=-9.10D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52616 R2 0.03966 0.52628 A1 0.03177 0.03146 0.16353 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.565881000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565833D-01 Quartic linear search produced a step of -0.00481. Iteration 1 RMS(Cart)= 0.00000482 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 1.79341 0.00000 0.00001 0.00000 0.00001 1.79342 R2 1.79343 0.00000 0.00001 0.00000 0.00001 1.79343 A1 2.48709 -0.06594 0.00000 0.00000 0.00000 2.48709 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.129412D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.949 -DE/DX = 0.0 ! ! R2 R(1,3) 0.949 -DE/DX = 0.0 ! ! A1 A(2,1,3) 142.5 -DE/DX = -0.0659 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01053548 RMS(Int)= 0.00009423 Iteration 2 RMS(Cart)= 0.00009097 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.157431 0.000000 0.347423 2 1 0 -0.575167 0.000000 0.950725 3 1 0 1.104928 0.000000 0.293258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.949037 0.000000 3 H 0.949044 1.804156 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3247.5908034 308.1157453 281.4163225 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2147784988 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003282 0.000000 0.008388 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3783609789 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025289719 0.000000000 -0.064623764 2 1 0.023911719 0.000000000 0.027908409 3 1 0.001378000 0.000000000 0.036715355 ------------------------------------------------------------------- Cartesian Forces: Max 0.064623764 RMS 0.028898994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065889015 RMS 0.038045562 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52616 R2 0.03966 0.52628 A1 0.03177 0.03146 0.16353 ITU= 0 Eigenvalues --- 0.48657 0.565881000.00000 RFO step: Lambda=-1.82382852D-06 EMin= 4.86565833D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100259 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 1.79342 -0.00072 0.00000 -0.00127 -0.00127 1.79215 R2 1.79343 -0.00072 0.00000 -0.00127 -0.00127 1.79216 A1 2.50978 -0.06589 0.00000 0.00000 0.00000 2.50978 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-9.119143D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.157482 0.000000 0.347553 2 1 0 -0.574597 0.000000 0.950427 3 1 0 1.104308 0.000000 0.293426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.948366 0.000000 3 H 0.948372 1.802879 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3252.1931746 308.5523961 281.8151358 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2213056167 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000067 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3783618870 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025440622 0.000000000 -0.065007853 2 1 0.023342674 0.000000000 0.028352577 3 1 0.002097948 0.000000000 0.036655276 ------------------------------------------------------------------- Cartesian Forces: Max 0.065007853 RMS 0.029001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065808538 RMS 0.037994577 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 77 out of 101 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-07 DEPred=-9.12D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.80D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52758 R2 0.04106 0.52767 A1 0.03185 0.03154 0.16353 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.568691000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565840D-01 Quartic linear search produced a step of -0.00492. Iteration 1 RMS(Cart)= 0.00000493 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 1.79215 0.00000 0.00001 0.00000 0.00001 1.79216 R2 1.79216 0.00000 0.00001 0.00000 0.00001 1.79217 A1 2.50978 -0.06581 0.00000 0.00000 0.00000 2.50978 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.225868D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9484 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9484 -DE/DX = 0.0 ! ! A1 A(2,1,3) 143.8 -DE/DX = -0.0658 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01046853 RMS(Int)= 0.00009416 Iteration 2 RMS(Cart)= 0.00009113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.159970 0.000000 0.353912 2 1 0 -0.578903 0.000000 0.948445 3 1 0 1.106125 0.000000 0.289048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.948369 0.000000 3 H 0.948375 1.809454 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3490.7118779 306.3140272 281.6030335 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2202079400 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003292 0.000000 0.008413 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3768710812 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025282799 0.000000000 -0.064605327 2 1 0.023499947 0.000000000 0.028059349 3 1 0.001782852 0.000000000 0.036545978 ------------------------------------------------------------------- Cartesian Forces: Max 0.064605327 RMS 0.028851015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065571218 RMS 0.037862120 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52758 R2 0.04106 0.52767 A1 0.03185 0.03154 0.16353 ITU= 0 Eigenvalues --- 0.48657 0.568691000.00000 RFO step: Lambda=-1.82128435D-06 EMin= 4.86565840D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100177 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 1.79216 -0.00072 0.00000 -0.00127 -0.00127 1.79089 R2 1.79217 -0.00072 0.00000 -0.00127 -0.00127 1.79090 A1 2.53247 -0.06557 0.00000 0.00000 0.00000 2.53247 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.001002 0.001200 YES Predicted change in Energy=-9.106422D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.160019 0.000000 0.354037 2 1 0 -0.578333 0.000000 0.948150 3 1 0 1.105505 0.000000 0.289219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947700 0.000000 3 H 0.947705 1.808177 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3495.6465990 306.7470547 282.0011277 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2267228126 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000065 0.000000 0.000165 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3768719880 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025427960 0.000000000 -0.064975444 2 1 0.022924678 0.000000000 0.028497886 3 1 0.002503282 0.000000000 0.036477558 ------------------------------------------------------------------- Cartesian Forces: Max 0.064975444 RMS 0.028950031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065490930 RMS 0.037811206 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 78 out of 101 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= -9.07D-07 DEPred=-9.11D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.79D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.52904 R2 0.04250 0.52909 A1 0.03188 0.03157 0.16352 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.571561000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565847D-01 Quartic linear search produced a step of -0.00501. Iteration 1 RMS(Cart)= 0.00000502 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 1.79089 0.00000 0.00001 0.00000 0.00001 1.79090 R2 1.79090 0.00000 0.00001 0.00000 0.00001 1.79091 A1 2.53247 -0.06549 0.00000 0.00000 0.00000 2.53247 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.311942D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9477 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9477 -DE/DX = 0.0 ! ! A1 A(2,1,3) 145.1 -DE/DX = -0.0655 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01040318 RMS(Int)= 0.00009410 Iteration 2 RMS(Cart)= 0.00009127 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.162515 0.000000 0.360415 2 1 0 -0.582532 0.000000 0.946116 3 1 0 1.107209 0.000000 0.284875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947703 0.000000 3 H 0.947709 1.814515 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3762.7824869 304.6078899 281.7957283 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2256689239 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003302 0.000000 0.008437 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3753904639 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025200750 0.000000000 -0.064394816 2 1 0.023023462 0.000000000 0.028124923 3 1 0.002177288 0.000000000 0.036269893 ------------------------------------------------------------------- Cartesian Forces: Max 0.064394816 RMS 0.028719152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065070505 RMS 0.037573066 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.52904 R2 0.04250 0.52909 A1 0.03188 0.03157 0.16352 ITU= 0 Eigenvalues --- 0.48657 0.571561000.00000 RFO step: Lambda=-1.81144940D-06 EMin= 4.86565847D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099880 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 1.79090 -0.00072 0.00000 -0.00126 -0.00126 1.78964 R2 1.79091 -0.00072 0.00000 -0.00126 -0.00126 1.78965 A1 2.55516 -0.06507 0.00000 0.00000 0.00000 2.55516 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-9.057247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.162562 0.000000 0.360535 2 1 0 -0.581961 0.000000 0.945824 3 1 0 1.106591 0.000000 0.285047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947037 0.000000 3 H 0.947042 1.813239 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 3768.0777838 305.0365591 282.1922944 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2321582016 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.29D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000062 0.000000 0.000158 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3753913657 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025339840 0.000000000 -0.064750205 2 1 0.022443172 0.000000000 0.028556918 3 1 0.002896668 0.000000000 0.036193287 ------------------------------------------------------------------- Cartesian Forces: Max 0.064750205 RMS 0.028814030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064990731 RMS 0.037522416 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 79 out of 101 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-07 DEPred=-9.06D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.78D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53053 R2 0.04397 0.53053 A1 0.03184 0.03153 0.16350 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.574501000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565853D-01 Quartic linear search produced a step of -0.00509. Iteration 1 RMS(Cart)= 0.00000509 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 1.78964 0.00000 0.00001 0.00000 0.00001 1.78965 R2 1.78965 0.00000 0.00001 0.00000 0.00001 1.78966 A1 2.55516 -0.06499 0.00000 0.00000 0.00000 2.55516 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.374186D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.947 -DE/DX = 0.0 ! ! R2 R(1,3) 0.947 -DE/DX = 0.0 ! ! A1 A(2,1,3) 146.4 -DE/DX = -0.065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01033950 RMS(Int)= 0.00009403 Iteration 2 RMS(Cart)= 0.00009142 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.165065 0.000000 0.366930 2 1 0 -0.586053 0.000000 0.943738 3 1 0 1.108180 0.000000 0.280738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.947040 0.000000 3 H 0.947046 1.819339 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4068.5582787 302.9943890 281.9937042 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2311476138 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003311 0.000000 0.008460 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3739232733 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025042503 0.000000000 -0.063989785 2 1 0.022484658 0.000000000 0.028102701 3 1 0.002557845 0.000000000 0.035887084 ------------------------------------------------------------------- Cartesian Forces: Max 0.063989785 RMS 0.028502566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064386652 RMS 0.037178271 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53053 R2 0.04397 0.53053 A1 0.03184 0.03153 0.16350 ITU= 0 Eigenvalues --- 0.48657 0.574501000.00000 RFO step: Lambda=-1.79383659D-06 EMin= 4.86565853D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00099354 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 1.78965 -0.00072 0.00000 -0.00125 -0.00125 1.78840 R2 1.78966 -0.00072 0.00000 -0.00125 -0.00125 1.78841 A1 2.57785 -0.06439 0.00000 0.00000 0.00000 2.57785 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.001160 0.001800 YES RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-8.969183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.165109 0.000000 0.367044 2 1 0 -0.585484 0.000000 0.943449 3 1 0 1.107567 0.000000 0.280912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.946379 0.000000 3 H 0.946385 1.818069 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4074.2453467 303.4179174 282.3878776 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2375970521 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000059 0.000000 0.000151 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3739241663 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.025175329 0.000000000 -0.064329692 2 1 0.021900735 0.000000000 0.028527178 3 1 0.003274594 0.000000000 0.035802514 ------------------------------------------------------------------- Cartesian Forces: Max 0.064329692 RMS 0.028593106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064307745 RMS 0.037128094 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 80 out of 101 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= -8.93D-07 DEPred=-8.97D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.77D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53204 R2 0.04546 0.53201 A1 0.03174 0.03142 0.16345 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.577491000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565855D-01 Quartic linear search produced a step of -0.00516. Iteration 1 RMS(Cart)= 0.00000513 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 1.78840 0.00000 0.00001 0.00000 0.00001 1.78840 R2 1.78841 0.00000 0.00001 0.00000 0.00001 1.78841 A1 2.57785 -0.06431 0.00000 0.00000 0.00000 2.57785 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.416790D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9464 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9464 -DE/DX = 0.0 ! ! A1 A(2,1,3) 147.7 -DE/DX = -0.0643 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01027754 RMS(Int)= 0.00009396 Iteration 2 RMS(Cart)= 0.00009155 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.167619 0.000000 0.373457 2 1 0 -0.589468 0.000000 0.941311 3 1 0 1.109041 0.000000 0.276638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.946382 0.000000 3 H 0.946388 1.823931 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4413.8121677 301.4706653 282.1961986 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2366292767 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003319 0.000000 0.008482 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3724736539 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024807329 0.000000000 -0.063388500 2 1 0.021886188 0.000000000 0.027990558 3 1 0.002921141 0.000000000 0.035397943 ------------------------------------------------------------------- Cartesian Forces: Max 0.063388500 RMS 0.028200728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063520035 RMS 0.036677949 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53204 R2 0.04546 0.53201 A1 0.03174 0.03142 0.16345 ITU= 0 Eigenvalues --- 0.48657 0.577491000.00000 RFO step: Lambda=-1.76787757D-06 EMin= 4.86565855D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00098583 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 1.78840 -0.00071 0.00000 -0.00124 -0.00124 1.78717 R2 1.78841 -0.00071 0.00000 -0.00124 -0.00124 1.78718 A1 2.60054 -0.06352 0.00000 0.00000 0.00000 2.60054 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-8.839388D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.167661 0.000000 0.373565 2 1 0 -0.588902 0.000000 0.941027 3 1 0 1.108433 0.000000 0.276814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.945728 0.000000 3 H 0.945734 1.822670 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4419.9253330 301.8882046 282.5870426 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2430234663 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000056 0.000000 0.000144 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3724745340 A.U. after 6 cycles NFock= 6 Conv=0.93D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024933715 0.000000000 -0.063712210 2 1 0.021300186 0.000000000 0.028406500 3 1 0.003633530 0.000000000 0.035305709 ------------------------------------------------------------------- Cartesian Forces: Max 0.063712210 RMS 0.028286743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063442368 RMS 0.036628468 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 81 out of 101 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= -8.80D-07 DEPred=-8.84D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.75D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53357 R2 0.04698 0.53352 A1 0.03155 0.03123 0.16339 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.580531000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565854D-01 Quartic linear search produced a step of -0.00522. Iteration 1 RMS(Cart)= 0.00000515 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 1.78717 0.00000 0.00001 0.00000 0.00001 1.78717 R2 1.78718 0.00000 0.00001 0.00000 0.00001 1.78718 A1 2.60054 -0.06344 0.00000 0.00000 0.00000 2.60054 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.433956D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9457 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9457 -DE/DX = 0.0 ! ! A1 A(2,1,3) 149.0 -DE/DX = -0.0634 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01021739 RMS(Int)= 0.00009390 Iteration 2 RMS(Cart)= 0.00009168 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.170177 0.000000 0.379993 2 1 0 -0.592778 0.000000 0.938838 3 1 0 1.109793 0.000000 0.272575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.945731 0.000000 3 H 0.945737 1.828293 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4805.6069145 300.0339259 282.4023769 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2420980903 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003327 0.000000 0.008503 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3710457339 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024494815 0.000000000 -0.062589975 2 1 0.021230978 0.000000000 0.027786698 3 1 0.003263837 0.000000000 0.034803277 ------------------------------------------------------------------- Cartesian Forces: Max 0.062589975 RMS 0.027813419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062471653 RMS 0.036072675 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53357 R2 0.04698 0.53352 A1 0.03155 0.03123 0.16339 ITU= 0 Eigenvalues --- 0.48657 0.580531000.00000 RFO step: Lambda=-1.73316696D-06 EMin= 4.86565854D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00097549 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 1.78717 -0.00071 0.00000 -0.00122 -0.00122 1.78595 R2 1.78718 -0.00071 0.00000 -0.00122 -0.00122 1.78596 A1 2.62323 -0.06247 0.00000 0.00000 0.00000 2.62323 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000975 0.001200 YES Predicted change in Energy=-8.665835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.170217 0.000000 0.380096 2 1 0 -0.592216 0.000000 0.938558 3 1 0 1.109191 0.000000 0.272752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.945084 0.000000 3 H 0.945091 1.827043 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 4812.1842230 300.4445745 282.7888937 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2484206366 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000053 0.000000 0.000136 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3710465966 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024614624 0.000000000 -0.062896826 2 1 0.020644612 0.000000000 0.028193062 3 1 0.003970012 0.000000000 0.034703763 ------------------------------------------------------------------- Cartesian Forces: Max 0.062896826 RMS 0.027894745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062395616 RMS 0.036024126 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 82 out of 101 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= -8.63D-07 DEPred=-8.67D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.73D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53511 R2 0.04852 0.53506 A1 0.03128 0.03096 0.16332 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.583611000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565855D-01 Quartic linear search produced a step of -0.00526. Iteration 1 RMS(Cart)= 0.00000513 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 1.78595 0.00000 0.00001 0.00000 0.00001 1.78596 R2 1.78596 0.00000 0.00001 0.00000 0.00001 1.78597 A1 2.62323 -0.06240 0.00000 0.00000 0.00000 2.62323 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.422390D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9451 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9451 -DE/DX = 0.0 ! ! A1 A(2,1,3) 150.3 -DE/DX = -0.0624 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01015910 RMS(Int)= 0.00009384 Iteration 2 RMS(Cart)= 0.00009180 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.172738 0.000000 0.386539 2 1 0 -0.595984 0.000000 0.936318 3 1 0 1.110438 0.000000 0.268549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.945088 0.000000 3 H 0.945094 1.832428 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5252.6573106 298.6814490 282.6113420 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2475372978 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003335 0.000000 0.008523 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3696436111 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024104864 0.000000000 -0.061594013 2 1 0.020522232 0.000000000 0.027489695 3 1 0.003582633 0.000000000 0.034104318 ------------------------------------------------------------------- Cartesian Forces: Max 0.061594013 RMS 0.027340755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061243153 RMS 0.035363398 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53511 R2 0.04852 0.53506 A1 0.03128 0.03096 0.16332 ITU= 0 Eigenvalues --- 0.48657 0.583611000.00000 RFO step: Lambda=-1.68951398D-06 EMin= 4.86565855D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096243 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 1.78596 -0.00070 0.00000 -0.00120 -0.00120 1.78475 R2 1.78597 -0.00070 0.00000 -0.00120 -0.00120 1.78477 A1 2.64592 -0.06124 0.00000 0.00000 0.00000 2.64592 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000962 0.001200 YES Predicted change in Energy=-8.447570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.172776 0.000000 0.386636 2 1 0 -0.595428 0.000000 0.936045 3 1 0 1.109844 0.000000 0.268725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.944451 0.000000 3 H 0.944457 1.831194 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5259.7413337 299.0842673 282.9924873 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2537710660 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000050 0.000000 0.000128 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3696444521 A.U. after 6 cycles NFock= 6 Conv=0.90D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024218002 0.000000000 -0.061883416 2 1 0.019937356 0.000000000 0.027885426 3 1 0.004280646 0.000000000 0.033997990 ------------------------------------------------------------------- Cartesian Forces: Max 0.061883416 RMS 0.027417252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061169141 RMS 0.035316020 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 83 out of 101 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-07 DEPred=-8.45D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.70D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53665 R2 0.05007 0.53663 A1 0.03092 0.03060 0.16323 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.586721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565856D-01 Quartic linear search produced a step of -0.00528. Iteration 1 RMS(Cart)= 0.00000508 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 1.78475 0.00000 0.00001 0.00000 0.00001 1.78476 R2 1.78477 0.00000 0.00001 0.00000 0.00001 1.78477 A1 2.64592 -0.06117 0.00000 0.00000 0.00000 2.64592 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.381565D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9445 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9445 -DE/DX = 0.0 ! ! A1 A(2,1,3) 151.6 -DE/DX = -0.0612 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01010274 RMS(Int)= 0.00009377 Iteration 2 RMS(Cart)= 0.00009191 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.175303 0.000000 0.393093 2 1 0 -0.599088 0.000000 0.933754 3 1 0 1.110977 0.000000 0.264559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.944454 0.000000 3 H 0.944461 1.836339 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5765.8169054 297.4105935 282.8221485 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2529294419 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003343 0.000000 0.008542 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3682713389 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023637729 0.000000000 -0.060401203 2 1 0.019763408 0.000000000 0.027098507 3 1 0.003874321 0.000000000 0.033302696 ------------------------------------------------------------------- Cartesian Forces: Max 0.060401203 RMS 0.026783180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059836809 RMS 0.034551431 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53665 R2 0.05007 0.53663 A1 0.03092 0.03060 0.16323 ITU= 0 Eigenvalues --- 0.48657 0.586721000.00000 RFO step: Lambda=-1.63686574D-06 EMin= 4.86565856D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094653 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 1.78476 -0.00069 0.00000 -0.00118 -0.00118 1.78358 R2 1.78477 -0.00069 0.00000 -0.00118 -0.00118 1.78359 A1 2.66861 -0.05984 0.00000 0.00000 0.00000 2.66861 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-8.184329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.175339 0.000000 0.393184 2 1 0 -0.598540 0.000000 0.933487 3 1 0 1.110393 0.000000 0.264735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943830 0.000000 3 H 0.943836 1.835124 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 5773.4555657 297.8046086 283.1968365 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2590566389 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000047 0.000000 0.000120 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3682721536 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023744106 0.000000000 -0.060672668 2 1 0.019181994 0.000000000 0.027482563 3 1 0.004562113 0.000000000 0.033190105 ------------------------------------------------------------------- Cartesian Forces: Max 0.060672668 RMS 0.026854735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059765219 RMS 0.034505466 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 84 out of 101 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-07 DEPred=-8.18D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.67D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53819 R2 0.05164 0.53822 A1 0.03047 0.03015 0.16311 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.589841000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565858D-01 Quartic linear search produced a step of -0.00529. Iteration 1 RMS(Cart)= 0.00000500 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 1.78358 0.00000 0.00001 0.00000 0.00001 1.78359 R2 1.78359 0.00000 0.00001 0.00000 0.00001 1.78360 A1 2.66861 -0.05977 0.00000 0.00000 0.00000 2.66861 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.309200D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9438 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9438 -DE/DX = 0.0 ! ! A1 A(2,1,3) 152.9 -DE/DX = -0.0598 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01004838 RMS(Int)= 0.00009371 Iteration 2 RMS(Cart)= 0.00009202 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.177871 0.000000 0.399655 2 1 0 -0.602090 0.000000 0.931145 3 1 0 1.111411 0.000000 0.260606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943833 0.000000 3 H 0.943839 1.840029 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6358.7404213 296.2187990 283.0338081 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2582564582 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003349 0.000000 0.008559 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3669329116 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023094015 0.000000000 -0.059012914 2 1 0.018958224 0.000000000 0.026612492 3 1 0.004135791 0.000000000 0.032400422 ------------------------------------------------------------------- Cartesian Forces: Max 0.059012914 RMS 0.026141471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058255515 RMS 0.033638441 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53819 R2 0.05164 0.53822 A1 0.03047 0.03015 0.16311 ITU= 0 Eigenvalues --- 0.48657 0.589841000.00000 RFO step: Lambda=-1.57538973D-06 EMin= 4.86565858D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092774 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 1.78359 -0.00068 0.00000 -0.00116 -0.00116 1.78243 R2 1.78360 -0.00068 0.00000 -0.00116 -0.00116 1.78244 A1 2.69130 -0.05826 0.00000 0.00000 0.00000 2.69130 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.001080 0.001800 YES RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-7.876949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.177904 0.000000 0.399739 2 1 0 -0.601551 0.000000 0.930886 3 1 0 1.110839 0.000000 0.260781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943221 0.000000 3 H 0.943227 1.838837 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 6366.9882172 296.6030185 283.4009256 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2642588627 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000044 0.000000 0.000112 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3669336957 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.023193507 0.000000000 -0.059266081 2 1 0.018382325 0.000000000 0.026983864 3 1 0.004811182 0.000000000 0.032282217 ------------------------------------------------------------------- Cartesian Forces: Max 0.059266081 RMS 0.026208003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058186737 RMS 0.033594128 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 85 out of 101 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-07 DEPred=-7.88D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.63D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.53972 R2 0.05320 0.53981 A1 0.02992 0.02960 0.16299 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.592971000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565858D-01 Quartic linear search produced a step of -0.00525. Iteration 1 RMS(Cart)= 0.00000487 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 1.78243 0.00000 0.00001 0.00000 0.00001 1.78244 R2 1.78244 0.00000 0.00001 0.00000 0.00001 1.78245 A1 2.69130 -0.05819 0.00000 0.00000 0.00000 2.69130 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.196122D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9432 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9432 -DE/DX = 0.0 ! ! A1 A(2,1,3) 154.2 -DE/DX = -0.0582 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00999608 RMS(Int)= 0.00009365 Iteration 2 RMS(Cart)= 0.00009212 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.180441 0.000000 0.406223 2 1 0 -0.604992 0.000000 0.928494 3 1 0 1.111743 0.000000 0.256689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.943225 0.000000 3 H 0.943231 1.843503 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7048.7987820 295.1035984 283.2453071 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2634999602 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003356 0.000000 0.008576 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3656322517 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022474622 0.000000000 -0.057431322 2 1 0.018110608 0.000000000 0.026031422 3 1 0.004364014 0.000000000 0.031399901 ------------------------------------------------------------------- Cartesian Forces: Max 0.057431322 RMS 0.025416733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056502768 RMS 0.032626449 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.53972 R2 0.05320 0.53981 A1 0.02992 0.02960 0.16299 ITU= 0 Eigenvalues --- 0.48657 0.592971000.00000 RFO step: Lambda=-1.50550267D-06 EMin= 4.86565858D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00090604 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 1.78244 -0.00067 0.00000 -0.00113 -0.00113 1.78131 R2 1.78245 -0.00067 0.00000 -0.00113 -0.00113 1.78132 A1 2.71399 -0.05650 0.00000 0.00000 0.00000 2.71399 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-7.527513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.180472 0.000000 0.406301 2 1 0 -0.604465 0.000000 0.928243 3 1 0 1.111185 0.000000 0.256862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.942629 0.000000 3 H 0.942634 1.842337 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7057.7185031 295.4770297 283.6037326 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2693592361 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000041 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=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3656330011 A.U. after 6 cycles NFock= 6 Conv=0.81D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.022567187 0.000000000 -0.057665933 2 1 0.017542356 0.000000000 0.026389140 3 1 0.005024832 0.000000000 0.031276794 ------------------------------------------------------------------- Cartesian Forces: Max 0.057665933 RMS 0.025478194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056437163 RMS 0.032584011 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 86 out of 101 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= -7.49D-07 DEPred=-7.53D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.59D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54125 R2 0.05476 0.54141 A1 0.02927 0.02896 0.16284 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.596091000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565853D-01 Quartic linear search produced a step of -0.00523. Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.78131 0.00000 0.00001 0.00000 0.00001 1.78132 R2 1.78132 0.00000 0.00001 0.00000 0.00001 1.78133 A1 2.71399 -0.05644 0.00000 0.00000 0.00000 2.71399 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.079451D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9426 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9426 -DE/DX = 0.0 ! ! A1 A(2,1,3) 155.5 -DE/DX = -0.0564 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00994590 RMS(Int)= 0.00009359 Iteration 2 RMS(Cart)= 0.00009221 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.183014 0.000000 0.412797 2 1 0 -0.607797 0.000000 0.925801 3 1 0 1.111975 0.000000 0.252808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.942632 0.000000 3 H 0.942637 1.846763 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7858.3622845 294.0626113 283.4556053 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2686412238 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003362 0.000000 0.008592 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3643731956 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021780781 0.000000000 -0.055659422 2 1 0.017224663 0.000000000 0.025355494 3 1 0.004556118 0.000000000 0.030303928 ------------------------------------------------------------------- Cartesian Forces: Max 0.055659422 RMS 0.024610409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054582671 RMS 0.031517820 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54125 R2 0.05476 0.54141 A1 0.02927 0.02896 0.16284 ITU= 0 Eigenvalues --- 0.48657 0.596091000.00000 RFO step: Lambda=-1.42764406D-06 EMin= 4.86565853D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00088137 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 1.78132 -0.00065 0.00000 -0.00109 -0.00109 1.78022 R2 1.78133 -0.00065 0.00000 -0.00110 -0.00110 1.78023 A1 2.73668 -0.05458 0.00000 0.00000 0.00000 2.73668 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000881 0.001200 YES Predicted change in Energy=-7.138220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.183042 0.000000 0.412869 2 1 0 -0.607283 0.000000 0.925558 3 1 0 1.111432 0.000000 0.252979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.942053 0.000000 3 H 0.942058 1.845628 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 7868.0262919 294.4242417 283.8041916 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2743386384 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000038 0.000000 0.000095 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3643739062 A.U. after 6 cycles NFock= 6 Conv=0.77D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021866280 0.000000000 -0.055875381 2 1 0.016666249 0.000000000 0.025698638 3 1 0.005200032 0.000000000 0.030176743 ------------------------------------------------------------------- Cartesian Forces: Max 0.055875381 RMS 0.024666785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054520586 RMS 0.031477475 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 87 out of 101 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= -7.11D-07 DEPred=-7.14D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.55D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54277 R2 0.05631 0.54299 A1 0.02852 0.02821 0.16269 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.599191000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565844D-01 Quartic linear search produced a step of -0.00515. Iteration 1 RMS(Cart)= 0.00000454 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 1.78022 0.00000 0.00001 0.00000 0.00001 1.78023 R2 1.78023 0.00000 0.00001 0.00000 0.00001 1.78024 A1 2.73668 -0.05452 0.00000 0.00000 0.00000 2.73668 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.911877D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9421 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9421 -DE/DX = 0.0 ! ! A1 A(2,1,3) 156.8 -DE/DX = -0.0545 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00989791 RMS(Int)= 0.00009353 Iteration 2 RMS(Cart)= 0.00009230 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.185588 0.000000 0.419375 2 1 0 -0.610504 0.000000 0.923068 3 1 0 1.112108 0.000000 0.248963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.942056 0.000000 3 H 0.942061 1.849813 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 8816.6327601 293.0935591 283.6636563 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2736615191 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003368 0.000000 0.008607 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3631594806 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021014076 0.000000000 -0.053700999 2 1 0.016304667 0.000000000 0.024585321 3 1 0.004709408 0.000000000 0.029115678 ------------------------------------------------------------------- Cartesian Forces: Max 0.053700999 RMS 0.023724273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052499909 RMS 0.030315259 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54277 R2 0.05631 0.54299 A1 0.02852 0.02821 0.16269 ITU= 0 Eigenvalues --- 0.48657 0.599191000.00000 RFO step: Lambda=-1.34248517D-06 EMin= 4.86565844D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085374 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 1.78023 -0.00063 0.00000 -0.00106 -0.00106 1.77917 R2 1.78024 -0.00063 0.00000 -0.00106 -0.00106 1.77918 A1 2.75937 -0.05250 0.00000 0.00000 0.00000 2.75937 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-6.712426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.185614 0.000000 0.419441 2 1 0 -0.610005 0.000000 0.922834 3 1 0 1.111583 0.000000 0.249130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.941496 0.000000 3 H 0.941500 1.848713 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 8827.1257946 293.4423817 284.0012560 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2791783597 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000035 0.000000 0.000087 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3631601489 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.021092417 0.000000000 -0.053898342 2 1 0.015758335 0.000000000 0.024913023 3 1 0.005334082 0.000000000 0.028985318 ------------------------------------------------------------------- Cartesian Forces: Max 0.053898342 RMS 0.023775586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052441660 RMS 0.030277206 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 88 out of 101 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= -6.68D-07 DEPred=-6.71D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.50D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54427 R2 0.05784 0.54453 A1 0.02767 0.02736 0.16251 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.602241000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565837D-01 Quartic linear search produced a step of -0.00506. Iteration 1 RMS(Cart)= 0.00000432 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 1.77917 0.00000 0.00001 0.00000 0.00001 1.77918 R2 1.77918 0.00000 0.00001 0.00000 0.00001 1.77918 A1 2.75937 -0.05244 0.00000 0.00000 0.00000 2.75937 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.733449D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9415 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9415 -DE/DX = 0.0 ! ! A1 A(2,1,3) 158.1 -DE/DX = -0.0524 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00985216 RMS(Int)= 0.00009348 Iteration 2 RMS(Cart)= 0.00009238 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.188165 0.000000 0.425958 2 1 0 -0.613117 0.000000 0.920295 3 1 0 1.112144 0.000000 0.245153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.941499 0.000000 3 H 0.941503 1.852658 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 9962.3085061 292.1942466 283.8683940 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2785418980 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003373 0.000000 0.008621 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3619947314 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.020176353 0.000000000 -0.051560720 2 1 0.015355001 0.000000000 0.023721965 3 1 0.004821353 0.000000000 0.027838755 ------------------------------------------------------------------- Cartesian Forces: Max 0.051560720 RMS 0.022760449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050259786 RMS 0.029021827 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54427 R2 0.05784 0.54453 A1 0.02767 0.02736 0.16251 ITU= 0 Eigenvalues --- 0.48657 0.602241000.00000 RFO step: Lambda=-1.25075842D-06 EMin= 4.86565837D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082312 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 1.77918 -0.00061 0.00000 -0.00102 -0.00102 1.77816 R2 1.77918 -0.00061 0.00000 -0.00102 -0.00102 1.77816 A1 2.78205 -0.05026 0.00000 0.00000 0.00000 2.78205 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.000956 0.001800 YES RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-6.253792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.188188 0.000000 0.426018 2 1 0 -0.612635 0.000000 0.920071 3 1 0 1.111638 0.000000 0.245317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.940960 0.000000 3 H 0.940963 1.851597 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 9973.7301647 292.5292435 284.1938455 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2838592389 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000031 0.000000 0.000079 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3619953541 A.U. after 6 cycles NFock= 6 Conv=0.67D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.020247466 0.000000000 -0.051739612 2 1 0.014823067 0.000000000 0.024033400 3 1 0.005424398 0.000000000 0.027706212 ------------------------------------------------------------------- Cartesian Forces: Max 0.051739612 RMS 0.022806756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050205653 RMS 0.028986247 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 89 out of 101 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= -6.23D-07 DEPred=-6.25D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.44D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54577 R2 0.05934 0.54604 A1 0.02672 0.02641 0.16233 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.605241000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565836D-01 Quartic linear search produced a step of -0.00494. Iteration 1 RMS(Cart)= 0.00000407 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 1.77816 0.00000 0.00001 0.00000 0.00001 1.77816 R2 1.77816 0.00000 0.00001 0.00000 0.00001 1.77817 A1 2.78205 -0.05021 0.00000 0.00000 0.00000 2.78205 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.539805D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.941 -DE/DX = 0.0 ! ! R2 R(1,3) 0.941 -DE/DX = 0.0 ! ! A1 A(2,1,3) 159.4 -DE/DX = -0.0502 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00980871 RMS(Int)= 0.00009343 Iteration 2 RMS(Cart)= 0.00009245 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.190742 0.000000 0.432545 2 1 0 -0.615636 0.000000 0.917483 3 1 0 1.112085 0.000000 0.241379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.940963 0.000000 3 H 0.940966 1.855300 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 11347.5466990 291.3625617 284.0687388 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2832632838 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003379 0.000000 0.008634 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3608824461 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.019269769 0.000000000 -0.049244091 2 1 0.014380168 0.000000000 0.022766909 3 1 0.004889601 0.000000000 0.026477182 ------------------------------------------------------------------- Cartesian Forces: Max 0.049244091 RMS 0.021721406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047868207 RMS 0.027640932 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54577 R2 0.05934 0.54604 A1 0.02672 0.02641 0.16233 ITU= 0 Eigenvalues --- 0.48657 0.605241000.00000 RFO step: Lambda=-1.15343713D-06 EMin= 4.86565836D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00078953 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 1.77816 -0.00059 0.00000 -0.00098 -0.00098 1.77719 R2 1.77817 -0.00059 0.00000 -0.00098 -0.00098 1.77719 A1 2.80474 -0.04787 0.00000 0.00000 0.00000 2.80474 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000790 0.001200 YES Predicted change in Energy=-5.767186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.190764 0.000000 0.432598 2 1 0 -0.615172 0.000000 0.917270 3 1 0 1.111601 0.000000 0.241537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.940447 0.000000 3 H 0.940449 1.854282 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 11360.0158144 291.6827220 284.3808844 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2883622846 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000028 0.000000 0.000071 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3608830204 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.019333647 0.000000000 -0.049404817 2 1 0.013865006 0.000000000 0.023061299 3 1 0.005468641 0.000000000 0.026343519 ------------------------------------------------------------------- Cartesian Forces: Max 0.049404817 RMS 0.021762799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047818425 RMS 0.027607980 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 90 out of 101 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-07 DEPred=-5.77D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.38D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54724 R2 0.06080 0.54749 A1 0.02566 0.02534 0.16214 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.608161000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565842D-01 Quartic linear search produced a step of -0.00480. Iteration 1 RMS(Cart)= 0.00000379 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 1.77719 0.00000 0.00000 0.00000 0.00000 1.77719 R2 1.77719 0.00000 0.00000 0.00000 0.00000 1.77720 A1 2.80474 -0.04782 0.00000 0.00000 0.00000 2.80474 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-1.338155D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9404 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9404 -DE/DX = 0.0 ! ! A1 A(2,1,3) 160.7 -DE/DX = -0.0478 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00976762 RMS(Int)= 0.00009338 Iteration 2 RMS(Cart)= 0.00009252 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.193321 0.000000 0.439134 2 1 0 -0.618063 0.000000 0.914633 3 1 0 1.111934 0.000000 0.237639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.940449 0.000000 3 H 0.940452 1.857744 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 13043.9982334 290.5964847 284.2636101 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2878066859 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003383 0.000000 0.008646 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3598259833 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.018296783 0.000000000 -0.046757472 2 1 0.013384765 0.000000000 0.021722066 3 1 0.004912018 0.000000000 0.025035406 ------------------------------------------------------------------- Cartesian Forces: Max 0.046757472 RMS 0.020609957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045331681 RMS 0.026176331 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54724 R2 0.06080 0.54749 A1 0.02566 0.02534 0.16214 ITU= 0 Eigenvalues --- 0.48657 0.608161000.00000 RFO step: Lambda=-1.05166288D-06 EMin= 4.86565842D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075300 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 1.77719 -0.00057 0.00000 -0.00093 -0.00093 1.77626 R2 1.77720 -0.00057 0.00000 -0.00093 -0.00093 1.77627 A1 2.82743 -0.04533 0.00000 0.00000 0.00000 2.82743 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-5.258314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.193340 0.000000 0.439182 2 1 0 -0.617620 0.000000 0.914432 3 1 0 1.111472 0.000000 0.237792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.939958 0.000000 3 H 0.939959 1.856772 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 13057.6585253 290.9008111 284.5613044 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2926687284 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000025 0.000000 0.000063 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3598265070 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.018353505 0.000000000 -0.046900441 2 1 0.012888791 0.000000000 0.021998688 3 1 0.005464714 0.000000000 0.024901753 ------------------------------------------------------------------- Cartesian Forces: Max 0.046900441 RMS 0.020646566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045286433 RMS 0.026146135 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 91 out of 101 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= -5.24D-07 DEPred=-5.26D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.32D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.54867 R2 0.06221 0.54889 A1 0.02449 0.02417 0.16194 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.611001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565854D-01 Quartic linear search produced a step of -0.00463. Iteration 1 RMS(Cart)= 0.00000349 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 1.77626 0.00000 0.00000 0.00000 0.00000 1.77627 R2 1.77627 0.00000 0.00000 0.00000 0.00000 1.77627 A1 2.82743 -0.04529 0.00000 0.00000 0.00000 2.82743 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.135668D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.94 -DE/DX = 0.0 ! ! R2 R(1,3) 0.94 -DE/DX = 0.0 ! ! A1 A(2,1,3) 162.0 -DE/DX = -0.0453 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00972894 RMS(Int)= 0.00009333 Iteration 2 RMS(Cart)= 0.00009259 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.195901 0.000000 0.445726 2 1 0 -0.620401 0.000000 0.911747 3 1 0 1.111691 0.000000 0.233933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.939960 0.000000 3 H 0.939962 1.859993 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 15152.2523257 289.8940913 284.4519343 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2921533309 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003388 0.000000 0.008657 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3588285480 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.017260176 0.000000000 -0.044108070 2 1 0.012373467 0.000000000 0.020589775 3 1 0.004886709 0.000000000 0.023518295 ------------------------------------------------------------------- Cartesian Forces: Max 0.044108070 RMS 0.019429265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042657318 RMS 0.024632128 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.54867 R2 0.06221 0.54889 A1 0.02449 0.02417 0.16194 ITU= 0 Eigenvalues --- 0.48657 0.611001000.00000 RFO step: Lambda=-9.46752751D-07 EMin= 4.86565854D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071361 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 1.77627 -0.00054 0.00000 -0.00088 -0.00088 1.77539 R2 1.77627 -0.00054 0.00000 -0.00088 -0.00088 1.77539 A1 2.85012 -0.04266 0.00000 0.00000 0.00000 2.85012 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-4.733764D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.195918 0.000000 0.445768 2 1 0 -0.619980 0.000000 0.911558 3 1 0 1.111254 0.000000 0.234080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.939494 0.000000 3 H 0.939496 1.859071 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 15167.2804674 290.1816109 284.7340564 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2967602100 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000022 0.000000 0.000055 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3588290195 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.017309905 0.000000000 -0.044233809 2 1 0.011899117 0.000000000 0.020847971 3 1 0.005410788 0.000000000 0.023385838 ------------------------------------------------------------------- Cartesian Forces: Max 0.044233809 RMS 0.019461254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042616727 RMS 0.024604779 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 92 out of 101 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= -4.72D-07 DEPred=-4.73D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.24D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.00444. Iteration 1 RMS(Cart)= 0.00000317 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 1.77539 0.00000 0.00000 0.00000 0.00000 1.77539 R2 1.77539 0.00000 0.00000 0.00000 0.00000 1.77539 A1 2.85012 -0.04262 0.00000 0.00000 0.00000 2.85012 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=-9.389445D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9395 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9395 -DE/DX = 0.0 ! ! A1 A(2,1,3) 163.3 -DE/DX = -0.0426 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00969273 RMS(Int)= 0.00009328 Iteration 2 RMS(Cart)= 0.00009265 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.198482 0.000000 0.452320 2 1 0 -0.622649 0.000000 0.908825 3 1 0 1.111359 0.000000 0.230261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.939496 0.000000 3 H 0.939498 1.862051 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 17817.0850457 289.2535593 284.6326570 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2962848517 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003392 0.000000 0.008667 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3578931787 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.016163052 0.000000000 -0.041303919 2 1 0.011351014 0.000000000 0.019372798 3 1 0.004812038 0.000000000 0.021931121 ------------------------------------------------------------------- Cartesian Forces: Max 0.041303919 RMS 0.018182832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039852803 RMS 0.023012762 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-8.40182429D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067147 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 1.77539 -0.00051 0.00000 -0.00083 -0.00083 1.77456 R2 1.77539 -0.00051 0.00000 -0.00083 -0.00083 1.77457 A1 2.87281 -0.03985 0.00000 0.00000 0.00000 2.87281 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.000777 0.001800 YES RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-4.200912D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.198496 0.000000 0.452356 2 1 0 -0.622252 0.000000 0.908649 3 1 0 1.110948 0.000000 0.230401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.939059 0.000000 3 H 0.939060 1.861184 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 17833.7023683 289.5233352 284.8981231 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3006189884 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000019 0.000000 0.000048 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3578935972 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.016206031 0.000000000 -0.041413075 2 1 0.010900714 0.000000000 0.019611989 3 1 0.005305318 0.000000000 0.021801087 ------------------------------------------------------------------- Cartesian Forces: Max 0.041413075 RMS 0.018210399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039816924 RMS 0.022988312 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -4.19D-07 DEPred=-4.20D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 1.17D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.00422. Iteration 1 RMS(Cart)= 0.00000283 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 1.77456 0.00000 0.00000 0.00000 0.00000 1.77457 R2 1.77457 0.00000 0.00000 0.00000 0.00000 1.77457 A1 2.87281 -0.03982 0.00000 0.00000 0.00000 2.87281 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-7.571775D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9391 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9391 -DE/DX = 0.0 ! ! A1 A(2,1,3) 164.6 -DE/DX = -0.0398 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00965903 RMS(Int)= 0.00009324 Iteration 2 RMS(Cart)= 0.00009270 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.201063 0.000000 0.458915 2 1 0 -0.624811 0.000000 0.905869 3 1 0 1.110940 0.000000 0.226622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.939060 0.000000 3 H 0.939062 1.863922 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 21252.9766186 288.6731776 284.8047551 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3001834970 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003395 0.000000 0.008676 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3570227348 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.015008830 0.000000000 -0.038353836 2 1 0.010322190 0.000000000 0.018074320 3 1 0.004686639 0.000000000 0.020279516 ------------------------------------------------------------------- Cartesian Forces: Max 0.038353836 RMS 0.016874483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036926368 RMS 0.021322983 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-7.36674849D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062936 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 1.77457 -0.00048 0.00000 -0.00077 -0.00077 1.77379 R2 1.77457 -0.00048 0.00000 -0.00077 -0.00077 1.77379 A1 2.89550 -0.03693 0.00000 0.00000 0.00000 2.89550 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-3.683374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.201075 0.000000 0.458946 2 1 0 -0.624438 0.000000 0.905705 3 1 0 1.110555 0.000000 0.226755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.938651 0.000000 3 H 0.938652 1.863109 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 21271.5451590 288.9253889 285.0535865 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3042453546 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000016 0.000000 0.000041 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3570231003 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.015045465 0.000000000 -0.038447606 2 1 0.009896483 0.000000000 0.018294971 3 1 0.005148982 0.000000000 0.020152635 ------------------------------------------------------------------- Cartesian Forces: Max 0.038447606 RMS 0.016897967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036895053 RMS 0.021301369 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -3.65D-07 DEPred=-3.68D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 1.10D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.00819. Iteration 1 RMS(Cart)= 0.00000516 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 1.77379 0.00000 0.00001 0.00000 0.00001 1.77380 R2 1.77379 0.00000 0.00001 0.00000 0.00001 1.77380 A1 2.89550 -0.03690 0.00000 0.00000 0.00000 2.89550 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-2.521977D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9387 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9387 -DE/DX = 0.0 ! ! A1 A(2,1,3) 165.9 -DE/DX = -0.0369 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00962789 RMS(Int)= 0.00009320 Iteration 2 RMS(Cart)= 0.00009275 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.203644 0.000000 0.465512 2 1 0 -0.626887 0.000000 0.902878 3 1 0 1.110435 0.000000 0.223017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.938654 0.000000 3 H 0.938655 1.865609 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 25788.6337696 288.1513560 284.9672517 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3038323628 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003399 0.000000 0.008684 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3562198850 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.013801213 0.000000000 -0.035267363 2 1 0.009291771 0.000000000 0.016697928 3 1 0.004509441 0.000000000 0.018569435 ------------------------------------------------------------------- Cartesian Forces: Max 0.035267363 RMS 0.015508339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033886722 RMS 0.019567821 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-6.33733326D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058425 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 1.77380 -0.00044 0.00000 -0.00072 -0.00072 1.77308 R2 1.77380 -0.00044 0.00000 -0.00072 -0.00072 1.77308 A1 2.91819 -0.03389 0.00000 0.00000 0.00000 2.91819 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000441 0.000300 NO Maximum Displacement 0.000675 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.168667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.203654 0.000000 0.465538 2 1 0 -0.626540 0.000000 0.902727 3 1 0 1.110078 0.000000 0.223141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.938274 0.000000 3 H 0.938275 1.864854 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 25809.5396917 288.3849500 285.1982644 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3076027407 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000014 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3562201982 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.013831840 0.000000000 -0.035346490 2 1 0.008893308 0.000000000 0.016899434 3 1 0.004938532 0.000000000 0.018447056 ------------------------------------------------------------------- Cartesian Forces: Max 0.035346490 RMS 0.015527964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033859926 RMS 0.019549038 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -3.13D-07 DEPred=-3.17D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.02D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.01189. Iteration 1 RMS(Cart)= 0.00000695 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 1.77308 0.00001 0.00001 0.00000 0.00001 1.77309 R2 1.77308 0.00001 0.00001 0.00000 0.00001 1.77309 A1 2.91819 -0.03386 0.00000 0.00000 0.00000 2.91819 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000008 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-4.600180D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9383 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9383 -DE/DX = 0.0 ! ! A1 A(2,1,3) 167.2 -DE/DX = -0.0339 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00959936 RMS(Int)= 0.00009316 Iteration 2 RMS(Cart)= 0.00009279 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.206226 0.000000 0.472109 2 1 0 -0.628879 0.000000 0.899854 3 1 0 1.109845 0.000000 0.219444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.938278 0.000000 3 H 0.938279 1.867116 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 31948.5982411 287.6866268 285.1192219 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3072154937 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003401 0.000000 0.008692 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3554870968 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012544180 0.000000000 -0.032054730 2 1 0.008264543 0.000000000 0.015247616 3 1 0.004279637 0.000000000 0.016807114 ------------------------------------------------------------------- Cartesian Forces: Max 0.032054730 RMS 0.014088802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030743034 RMS 0.017752572 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-5.33215978D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053635 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 1.77309 -0.00040 0.00000 -0.00066 -0.00066 1.77243 R2 1.77309 -0.00040 0.00000 -0.00066 -0.00066 1.77243 A1 2.94088 -0.03074 0.00000 0.00000 0.00000 2.94088 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000405 0.000300 NO Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-2.666080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.206234 0.000000 0.472130 2 1 0 -0.628560 0.000000 0.899716 3 1 0 1.109518 0.000000 0.219559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937929 0.000000 3 H 0.937931 1.866421 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 31972.3635398 287.9006255 285.3313108 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3106764849 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000011 0.000000 0.000029 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3554873594 A.U. after 5 cycles NFock= 5 Conv=0.97D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.012569214 0.000000000 -0.032120099 2 1 0.007895871 0.000000000 0.015429499 3 1 0.004673344 0.000000000 0.016690600 ------------------------------------------------------------------- Cartesian Forces: Max 0.032120099 RMS 0.014104831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030720636 RMS 0.017736568 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -2.63D-07 DEPred=-2.67D-07 R= 9.85D-01 Trust test= 9.85D-01 RLast= 9.32D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.01529. Iteration 1 RMS(Cart)= 0.00000820 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 1.77243 0.00001 0.00001 0.00000 0.00001 1.77244 R2 1.77243 0.00001 0.00001 0.00000 0.00001 1.77244 A1 2.94088 -0.03072 0.00000 0.00000 0.00000 2.94088 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-6.448626D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9379 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9379 -DE/DX = 0.0 ! ! A1 A(2,1,3) 168.5 -DE/DX = -0.0307 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00957346 RMS(Int)= 0.00009313 Iteration 2 RMS(Cart)= 0.00009283 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.208808 0.000000 0.478706 2 1 0 -0.630789 0.000000 0.896797 3 1 0 1.109173 0.000000 0.215903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937935 0.000000 3 H 0.937936 1.868444 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 40611.9602818 287.2776631 285.2598148 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3103182330 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003404 0.000000 0.008699 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3548266268 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011241943 0.000000000 -0.028726783 2 1 0.007245214 0.000000000 0.013727760 3 1 0.003996729 0.000000000 0.014999024 ------------------------------------------------------------------- Cartesian Forces: Max 0.028726783 RMS 0.012620523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027504857 RMS 0.015882751 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-4.36940333D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048587 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 1.77244 -0.00037 0.00000 -0.00060 -0.00060 1.77184 R2 1.77244 -0.00037 0.00000 -0.00060 -0.00060 1.77185 A1 2.96357 -0.02750 0.00000 0.00000 0.00000 2.96357 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000366 0.000300 NO Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-2.184702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.208814 0.000000 0.478724 2 1 0 -0.630499 0.000000 0.896674 3 1 0 1.108877 0.000000 0.216009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937619 0.000000 3 H 0.937620 1.867815 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 40639.3155559 287.4711666 285.4519592 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3134533123 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000009 0.000000 0.000023 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3548268413 A.U. after 5 cycles NFock= 5 Conv=0.84D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.011261884 0.000000000 -0.028779386 2 1 0.006908769 0.000000000 0.013889651 3 1 0.004353115 0.000000000 0.014889735 ------------------------------------------------------------------- Cartesian Forces: Max 0.028779386 RMS 0.012633247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027486643 RMS 0.015869422 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -2.14D-07 DEPred=-2.18D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 8.44D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.01838. Iteration 1 RMS(Cart)= 0.00000893 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 1.77184 0.00001 0.00001 0.00000 0.00001 1.77185 R2 1.77185 0.00001 0.00001 0.00000 0.00001 1.77186 A1 2.96357 -0.02749 0.00000 0.00000 0.00000 2.96357 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-7.676806D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9376 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9376 -DE/DX = 0.0 ! ! A1 A(2,1,3) 169.8 -DE/DX = -0.0275 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00955024 RMS(Int)= 0.00009309 Iteration 2 RMS(Cart)= 0.00009286 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.211389 0.000000 0.485304 2 1 0 -0.632617 0.000000 0.893708 3 1 0 1.108419 0.000000 0.212394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937625 0.000000 3 H 0.937626 1.869598 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 53344.2329370 286.9232804 285.3882591 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3131273163 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003406 0.000000 0.008705 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3542405124 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009898976 0.000000000 -0.025294942 2 1 0.006238430 0.000000000 0.012143103 3 1 0.003660546 0.000000000 0.013151840 ------------------------------------------------------------------- Cartesian Forces: Max 0.025294942 RMS 0.011108392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024182111 RMS 0.013964088 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-3.46680798D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043306 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 1.77185 -0.00033 0.00000 -0.00053 -0.00053 1.77132 R2 1.77186 -0.00033 0.00000 -0.00053 -0.00053 1.77133 A1 2.98626 -0.02418 0.00000 0.00000 0.00000 2.98626 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000326 0.000300 NO Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.733404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.211395 0.000000 0.485318 2 1 0 -0.632358 0.000000 0.893599 3 1 0 1.108155 0.000000 0.212489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937343 0.000000 3 H 0.937345 1.869037 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 53376.2475378 287.0954778 285.5595352 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3159215390 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.000007 0.000000 0.000018 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -76.3542406821 A.U. after 5 cycles NFock= 5 Conv=0.70D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.009914369 0.000000000 -0.025335908 2 1 0.005936480 0.000000000 0.012284783 3 1 0.003977889 0.000000000 0.013051126 ------------------------------------------------------------------- Cartesian Forces: Max 0.025335908 RMS 0.011118134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024167796 RMS 0.013953285 Search for a local minimum. Step number 2 out of a maximum of 20 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 DE= -1.70D-07 DEPred=-1.73D-07 R= 9.79D-01 Trust test= 9.79D-01 RLast= 7.52D-04 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 4.86565869D-01 Quartic linear search produced a step of -0.02114. Iteration 1 RMS(Cart)= 0.00000916 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 1.77132 0.00001 0.00001 0.00000 0.00001 1.77133 R2 1.77133 0.00001 0.00001 0.00000 0.00001 1.77134 A1 2.98626 -0.02417 0.00000 0.00000 0.00000 2.98626 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-8.099879D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9373 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9373 -DE/DX = 0.0 ! ! A1 A(2,1,3) 171.1 -DE/DX = -0.0242 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00952973 RMS(Int)= 0.00009307 Iteration 2 RMS(Cart)= 0.00009289 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.213971 0.000000 0.491902 2 1 0 -0.634364 0.000000 0.890588 3 1 0 1.107585 0.000000 0.208916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937349 0.000000 3 H 0.937351 1.870578 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 73157.4908127 286.6224356 285.5038651 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3156309020 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003409 0.000000 0.008710 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3537305640 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.008519953 0.000000000 -0.021771153 2 1 0.005248725 0.000000000 0.010498745 3 1 0.003271228 0.000000000 0.011272408 ------------------------------------------------------------------- Cartesian Forces: Max 0.021771153 RMS 0.009557508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020785042 RMS 0.012002501 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-2.64114353D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037819 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 1.77133 -0.00028 0.00000 -0.00046 -0.00046 1.77087 R2 1.77134 -0.00028 0.00000 -0.00046 -0.00046 1.77087 A1 3.00895 -0.02079 0.00000 0.00000 0.00000 3.00895 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000285 0.000300 YES Maximum Displacement 0.000435 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.320572D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9373 -DE/DX = -0.0003 ! ! R2 R(1,3) 0.9374 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 172.4 -DE/DX = -0.0208 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00951190 RMS(Int)= 0.00009304 Iteration 2 RMS(Cart)= 0.00009292 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.216553 0.000000 0.498500 2 1 0 -0.636027 0.000000 0.887434 3 1 0 1.106666 0.000000 0.205471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.937104 0.000000 3 H 0.937106 1.871377 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 106471.4373528 286.3777659 285.6095577 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3178761989 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003415 0.000000 0.008728 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3532983624 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.007109696 0.000000000 -0.018168524 2 1 0.004274064 0.000000000 0.008802983 3 1 0.002835632 0.000000000 0.009365541 ------------------------------------------------------------------- Cartesian Forces: Max 0.018168524 RMS 0.007973270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017323961 RMS 0.010003835 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-1.80050647D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031240 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 1.77087 -0.00023 0.00000 -0.00038 -0.00038 1.77049 R2 1.77087 -0.00024 0.00000 -0.00038 -0.00038 1.77049 A1 3.03164 -0.01732 0.00000 0.00000 0.00000 3.03164 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000235 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-9.002532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9371 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9371 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 173.7 -DE/DX = -0.0173 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00949689 RMS(Int)= 0.00009302 Iteration 2 RMS(Cart)= 0.00009294 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.219135 0.000000 0.505098 2 1 0 -0.637618 0.000000 0.884253 3 1 0 1.105674 0.000000 0.202055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.936901 0.000000 3 H 0.936903 1.872020 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 169044.1347223 286.1810841 285.6974163 Standard basis: 6-31G(d) (6D, 7F) 19 basis functions, 36 primitive gaussians, 19 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.3197335806 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 19 RedAO= T EigKep= 2.30D-02 NBF= 19 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 19 Initial guess from the checkpoint file: "/scratch/webmo-13362/110065/Gau-8698.chk" B after Tr= 0.003415 0.000000 0.008727 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=897620. Requested convergence on RMS density matrix=1.00D-08 within 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) = -76.3529452318 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005673402 0.000000000 -0.014498206 2 1 0.003332159 0.000000000 0.007055447 3 1 0.002341243 0.000000000 0.007442759 ------------------------------------------------------------------- Cartesian Forces: Max 0.014498206 RMS 0.006360854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013810093 RMS 0.007974800 Search for a local minimum. Step number 1 out of a maximum of 20 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 R1 0.55007 R2 0.06358 0.55022 A1 0.02322 0.02290 0.16173 ITU= 0 Eigenvalues --- 0.48657 0.613721000.00000 RFO step: Lambda=-1.20012395D-07 EMin= 4.86565869D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025515 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 1.77049 -0.00019 0.00000 -0.00031 -0.00031 1.77017 R2 1.77049 -0.00019 0.00000 -0.00031 -0.00031 1.77018 A1 3.05433 -0.01381 0.00000 0.00000 0.00000 3.05433 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000192 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-6.000620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9369 -DE/DX = -0.0002 ! ! R2 R(1,3) 0.9369 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 175.0 -DE/DX = -0.0138 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Summary of Optimized Potential Surface Scan 1 2 3 4 5 Eigenvalues -- -76.29493 -76.30048 -76.30585 -76.31104 -76.31605 R1 1.07930 1.07141 1.06366 1.05693 1.05081 R2 1.07965 1.07144 1.06369 1.05696 1.05083 A1 45.00000 46.30000 47.60000 48.90000 50.20000 6 7 8 9 10 Eigenvalues -- -76.32090 -76.32558 -76.33011 -76.33450 -76.33873 R1 1.04521 1.04009 1.03538 1.03105 1.02705 R2 1.04523 1.04010 1.03539 1.03105 1.02705 A1 51.50000 52.80000 54.10000 55.40000 56.70000 11 12 13 14 15 Eigenvalues -- -76.34283 -76.34678 -76.35060 -76.35429 -76.35784 R1 1.02334 1.01990 1.01671 1.01372 1.01094 R2 1.02334 1.01991 1.01671 1.01373 1.01095 A1 58.00000 59.30000 60.60000 61.90000 63.20000 16 17 18 19 20 Eigenvalues -- -76.36126 -76.36455 -76.36772 -76.37076 -76.37367 R1 1.00833 1.00588 1.00358 1.00142 0.99937 R2 1.00834 1.00590 1.00360 1.00143 0.99939 A1 64.50000 65.80000 67.10000 68.40000 69.70000 21 22 23 24 25 Eigenvalues -- -76.37646 -76.37912 -76.38167 -76.38409 -76.38639 R1 0.99744 0.99561 0.99388 0.99223 0.99065 R2 0.99745 0.99562 0.99388 0.99222 0.99065 A1 71.00000 72.30000 73.60000 74.90000 76.20000 26 27 28 29 30 Eigenvalues -- -76.38857 -76.39063 -76.39258 -76.39441 -76.39613 R1 0.98916 0.98772 0.98635 0.98505 0.98382 R2 0.98915 0.98772 0.98636 0.98504 0.98377 A1 77.50000 78.80000 80.10000 81.40000 82.70000 31 32 33 34 35 Eigenvalues -- -76.39773 -76.39921 -76.40059 -76.40186 -76.40301 R1 0.98263 0.98143 0.98015 0.97902 0.97827 R2 0.98255 0.98144 0.98048 0.97959 0.97803 A1 84.00000 85.30000 86.60000 87.90000 89.20000 36 37 38 39 40 Eigenvalues -- -76.40406 -76.40500 -76.40584 -76.40658 -76.40721 R1 0.97686 0.97626 0.97534 0.97444 0.97357 R2 0.97728 0.97627 0.97535 0.97445 0.97358 A1 90.50000 91.80000 93.10000 94.40000 95.70000 41 42 43 44 45 Eigenvalues -- -76.40774 -76.40817 -76.40851 -76.40875 -76.40890 R1 0.97272 0.97190 0.97110 0.97033 0.96957 R2 0.97273 0.97191 0.97111 0.97033 0.96957 A1 97.00000 98.30000 99.60000 100.90000 102.20000 46 47 48 49 50 Eigenvalues -- -76.40895 -76.40892 -76.40880 -76.40859 -76.40830 R1 0.96882 0.96810 0.96739 0.96669 0.96600 R2 0.96883 0.96810 0.96739 0.96669 0.96600 A1 103.50000 104.80000 106.10000 107.40000 108.70000 51 52 53 54 55 Eigenvalues -- -76.40792 -76.40747 -76.40694 -76.40634 -76.40566 R1 0.96532 0.96465 0.96399 0.96334 0.96269 R2 0.96532 0.96465 0.96399 0.96334 0.96269 A1 110.00000 111.30000 112.60000 113.90000 115.20000 56 57 58 59 60 Eigenvalues -- -76.40491 -76.40410 -76.40322 -76.40228 -76.40128 R1 0.96205 0.96141 0.96077 0.96013 0.95950 R2 0.96205 0.96141 0.96077 0.96013 0.95950 A1 116.50000 117.80000 119.10000 120.40000 121.70000 61 62 63 64 65 Eigenvalues -- -76.40023 -76.39912 -76.39796 -76.39675 -76.39550 R1 0.95886 0.95822 0.95758 0.95694 0.95630 R2 0.95886 0.95822 0.95759 0.95695 0.95630 A1 123.00000 124.30000 125.60000 126.90000 128.20000 66 67 68 69 70 Eigenvalues -- -76.39421 -76.39288 -76.39152 -76.39013 -76.38871 R1 0.95565 0.95500 0.95435 0.95369 0.95303 R2 0.95566 0.95501 0.95436 0.95370 0.95304 A1 129.50000 130.80000 132.10000 133.40000 134.70000 71 72 73 74 75 Eigenvalues -- -76.38727 -76.38581 -76.38433 -76.38285 -76.38135 R1 0.95237 0.95171 0.95104 0.95037 0.94970 R2 0.95238 0.95172 0.95105 0.95038 0.94971 A1 136.00000 137.30000 138.60000 139.90000 141.20000 76 77 78 79 80 Eigenvalues -- -76.37986 -76.37836 -76.37687 -76.37539 -76.37392 R1 0.94903 0.94837 0.94770 0.94704 0.94638 R2 0.94904 0.94837 0.94771 0.94704 0.94638 A1 142.50000 143.80000 145.10000 146.40000 147.70000 81 82 83 84 85 Eigenvalues -- -76.37247 -76.37105 -76.36964 -76.36827 -76.36693 R1 0.94573 0.94508 0.94445 0.94383 0.94322 R2 0.94573 0.94509 0.94446 0.94384 0.94323 A1 149.00000 150.30000 151.60000 152.90000 154.20000 86 87 88 89 90 Eigenvalues -- -76.36563 -76.36437 -76.36316 -76.36200 -76.36088 R1 0.94263 0.94205 0.94150 0.94096 0.94045 R2 0.94263 0.94206 0.94150 0.94096 0.94045 A1 155.50000 156.80000 158.10000 159.40000 160.70000 91 92 93 94 95 Eigenvalues -- -76.35983 -76.35883 -76.35789 -76.35702 -76.35622 R1 0.93996 0.93949 0.93906 0.93865 0.93827 R2 0.93996 0.93950 0.93906 0.93865 0.93827 A1 162.00000 163.30000 164.60000 165.90000 167.20000 96 97 98 99 100 Eigenvalues -- -76.35549 -76.35483 -76.35424 -76.35373 -76.35330 R1 0.93793 0.93762 0.93734 0.93735 0.93710 R2 0.93793 0.93762 0.93734 0.93735 0.93711 A1 168.50000 169.80000 171.10000 172.40000 173.70000 101 Eigenvalues -- -76.35295 R1 0.93690 R2 0.93690 A1 175.00000 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.219135 0.000000 0.505098 2 1 0 -0.637618 0.000000 0.884253 3 1 0 1.105674 0.000000 0.202055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.936901 0.000000 3 H 0.936903 1.872020 0.000000 Symmetry turned off by external request. Stoichiometry H2O Framework group CS[SG(H2O)] Deg. of freedom 3 Full point group CS NOp 2 Rotational constants (GHZ): 169044.1347223 286.1810841 285.6974163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09229 -0.96285 -0.59014 -0.26991 -0.26950 Alpha virt. eigenvalues -- 0.05282 0.16977 0.63975 0.90779 0.90785 Alpha virt. eigenvalues -- 1.04579 1.14323 1.50821 1.70440 1.73852 Alpha virt. eigenvalues -- 1.83764 1.83764 2.82893 3.66890 Condensed to atoms (all electrons): 1 2 3 1 O 8.335454 0.288094 0.288093 2 H 0.288094 0.279104 -0.023018 3 H 0.288093 -0.023018 0.279104 Mulliken charges: 1 1 O -0.911641 2 H 0.455820 3 H 0.455821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 29.3922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0726 Y= 0.0000 Z= 0.1855 Tot= 0.1992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6877 YY= -7.1473 ZZ= -6.2735 XY= 0.0000 XZ= -1.6515 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6818 YY= -1.7778 ZZ= -0.9040 XY= 0.0000 XZ= -1.6515 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6609 YYY= 0.0000 ZZZ= -9.6654 XYY= -1.5759 XXY= 0.0000 XXZ= -2.0451 XZZ= -3.2019 YZZ= 0.0000 YYZ= -3.6349 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.5411 YYYY= -5.1675 ZZZZ= -15.2075 XXXY= 0.0000 XXXZ= -1.9153 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.4130 ZZZY= 0.0000 XXYY= -2.3809 XXZZ= -3.3288 YYZZ= -3.6193 XXYZ= 0.0000 YYXZ= -0.6801 ZZXY= 0.0000 N-N= 9.319733580584D+00 E-N=-1.993030160272D+02 KE= 7.576431386042D+01 B after Tr= -0.231777 0.000000 -0.691297 Rot= 0.999561 0.000000 0.029614 0.000000 Ang= 3.39 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Variables: B1=0.93690097 B2=0.93690281 A1=175. 1\1\GINC-COMPUTE-0-10\Scan\RB3LYP\6-31G(d)\H2O1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\H 2O Water C2v coordinate scan 45 º to 175 º\\0,1\O,0.1883916299,0.,0. 5173480529\H,-0.6683607978,0.,0.8965033133\H,1.0749311501,0.,0.2143058 936\\Version=EM64L-G09RevD.01\HF=-76.2949252,-76.3004844,-76.305852,-7 6.3110377,-76.3160498,-76.3208957,-76.3255817,-76.3301134,-76.3344955, -76.338732,-76.3428266,-76.3467821,-76.3506012,-76.3542861,-76.3578388 ,-76.3612609,-76.3645538,-76.367719,-76.3707574,-76.3736704,-76.376458 9,-76.3791241,-76.3816668,-76.3840883,-76.3863894,-76.3885712,-76.3906 347,-76.3925808,-76.3944108,-76.3961255,-76.3977263,-76.3992141,-76.40 05903,-76.401856,-76.4030128,-76.4040617,-76.4050044,-76.4058421,-76.4 065763,-76.4072086,-76.4077405,-76.4081736,-76.4085097,-76.4087505,-76 .4088977,-76.4089533,-76.408919,-76.408797,-76.4085891,-76.4082976,-76 .4079244,-76.4074719,-76.4069423,-76.4063379,-76.4056612,-76.4049146,- 76.4041006,-76.403222,-76.4022814,-76.4012816,-76.4002255,-76.3991161, -76.3979564,-76.3967496,-76.395499,-76.3942079,-76.3928797,-76.3915178 ,-76.3901259,-76.3887076,-76.3872666,-76.3858068,-76.3843319,-76.38284 6,-76.381353,-76.3798569,-76.3783619,-76.376872,-76.3753914,-76.373924 2,-76.3724745,-76.3710466,-76.3696445,-76.3682722,-76.3669337,-76.3656 33,-76.3643739,-76.3631601,-76.3619954,-76.360883,-76.3598265,-76.3588 29,-76.3578936,-76.3570231,-76.3562202,-76.3554874,-76.3548268,-76.354 2407,-76.3537306,-76.3532984,-76.3529452\RMSD=7.866e-09,9.952e-09,9.21 2e-09,8.179e-09,7.254e-09,6.425e-09,5.687e-09,5.032e-09,4.453e-09,3.94 4e-09,3.496e-09,3.102e-09,2.756e-09,2.453e-09,2.187e-09,1.954e-09,1.74 9e-09,1.570e-09,1.413e-09,1.274e-09,1.152e-09,1.045e-09,9.502e-10,8.66 3e-10,7.920e-10,7.258e-10,6.673e-10,6.201e-10,9.672e-09,8.963e-09,8.45 3e-09,7.804e-09,8.602e-09,1.962e-09,8.692e-09,5.049e-09,5.600e-09,5.27 5e-09,5.007e-09,4.770e-09,4.562e-09,4.381e-09,4.227e-09,4.096e-09,3.98 8e-09,3.902e-09,3.837e-09,3.792e-09,3.767e-09,3.760e-09,3.772e-09,3.80 3e-09,3.851e-09,3.918e-09,4.002e-09,4.104e-09,4.224e-09,4.362e-09,4.51 8e-09,4.691e-09,4.882e-09,5.091e-09,5.315e-09,5.555e-09,5.810e-09,6.07 8e-09,6.358e-09,6.647e-09,6.944e-09,7.244e-09,7.544e-09,7.839e-09,8.12 4e-09,8.394e-09,8.641e-09,8.860e-09,9.042e-09,9.181e-09,9.271e-09,9.30 4e-09,9.277e-09,9.185e-09,9.026e-09,8.798e-09,8.504e-09,8.146e-09,7.72 8e-09,7.256e-09,6.739e-09,6.185e-09,5.604e-09,5.007e-09,4.406e-09,3.82 9e-09,3.263e-09,9.732e-09,8.375e-09,7.003e-09,2.110e-09,3.098e-09,2.17 9e-09\PG=CS [SG(H2O1)]\\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 38 minutes 9.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:03:33 2017.